Gaussian 16 GINC-BELVIS28 APULGAR Optimization trifludimoxazin CONF4 water EM64L-G16RevC.01 15-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 105 105 690 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C16H11F3N4O4S)] C1[X(C16H11F3N4O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 401.25580959999974 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;4;9;10;11;12;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0544,.5401,.2052;.872,-2.7561,.4722;-4.5203,-.5066,1.7845;-5.7156,-.9912,.0487;-3.6248,-1.5115,.0187;1.9244,-1.1,-1.8912;1.5815,.6923,2.2315;-5.1776,1.5614,-.3821;1.7416,-.1911,.1624;-2.9417,1.1536,-.2118;3.8232,-.3674,-.8653;3.6194,.6968,1.2078;-1.9412,.186,-.0212;.3543,-.4962,.1637;-2.3091,-1.1517,.0982;-.5906,.5018,.0037;-.0498,-1.8101,.3072;-1.3816,-2.1565,.2744;2.4674,-.5883,-.9425;2.272,.419,1.2798;-4.2512,.8327,-.1119;-4.5177,-.5732,.4357;-2.5791,2.4983,-.6465;4.4302,.2775,.1828;4.6495,-.831,-1.9781;4.2215,1.4191,2.3264;-2.0857,2.5168,-2.0163;-1.6726,2.541,-3.1428;-.2461,1.5204,-.1071;-1.6958,-3.1869,.3771;-3.455,3.1368,-.5537;-1.8341,2.9104,.0348;5.4182,-1.5044,-1.6111;5.1208,.0122,-2.4756;4.0263,-1.3596,-2.6878;3.4381,1.7788,2.981;4.7846,2.2678,1.9512;4.8875,.7685,2.8871;-1.3076,2.5623,-4.1455; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890378/Gau-25999.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890378/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/trifludimoxazin/gaussian/wat #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 trifludimoxazin CONF4 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 19 19 19 16 16 16 16 14 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 2 2 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 21 23 23 23 25 25 25 26 26 26 27 28 24 17 22 22 15 22 19 20 21 14 19 20 13 21 23 19 24 25 20 24 26 15 16 16 17 18 29 18 30 22 27 31 32 33 34 35 36 37 38 28 39 1.6454 1.3311 1.3505 1.3265 1.3664 1.3608 1.207 1.2071 1.2092 1.4204 1.3804 1.3791 1.4049 1.3519 1.459 1.3758 1.3722 1.4616 1.3776 1.3725 1.4614 1.3925 1.3872 1.3836 1.3821 1.3787 1.081 1.3764 1.0822 1.5321 1.4561 1.0879 1.0904 1.0859 1.0866 1.0823 1.0824 1.0854 1.0868 1.2001 1.0672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 15 14 14 19 13 13 21 19 19 24 20 20 24 10 10 15 9 9 16 5 5 13 13 13 14 2 2 14 15 15 17 6 6 9 7 7 9 8 8 10 3 3 3 4 4 5 10 10 10 27 27 31 1 1 11 11 11 11 33 33 34 12 12 12 36 36 37 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 22 19 20 20 21 23 23 24 25 25 24 26 26 15 16 16 16 17 17 13 18 18 14 29 29 14 18 18 17 30 30 9 11 11 9 12 12 10 22 22 4 5 21 5 21 21 27 31 32 31 32 32 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 115.6259 116.907 118.0257 124.9972 121.0878 119.8822 118.7825 123.6578 117.6119 118.7226 123.727 117.5591 118.6327 119.0204 122.6153 118.3197 120.8001 119.3301 119.8629 120.1564 117.6041 122.23 120.1843 121.5316 118.2827 119.0764 119.6101 121.3122 118.0674 120.7093 121.2221 120.9654 123.7484 115.2839 121.26 123.7101 115.0248 125.629 119.9719 114.3725 107.7693 109.9574 108.1834 106.6079 110.0015 114.1493 112.0998 108.385 109.3928 110.2217 110.5734 105.9589 121.4709 121.6159 116.9128 109.8507 110.3446 109.1859 109.2015 109.0521 109.1837 109.2053 109.6143 110.5834 108.9421 109.2959 109.1745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 23 27 23 27 27 28 27 28 28 39 28 39 1 1 1 1 -1 -1 -2 -2 179.7799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1308 180.4928 179.9573 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 22 22 15 15 15 19 19 20 20 14 14 20 20 14 14 19 19 21 21 23 23 13 13 23 23 13 13 13 21 21 21 24 24 25 25 19 19 25 25 19 19 19 24 24 24 24 24 26 26 20 20 26 26 20 20 20 24 24 24 10 10 16 16 10 10 15 15 9 9 17 17 9 9 16 16 5 5 13 13 2 2 14 14 8 8 8 10 10 10 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 21 15 15 22 22 22 14 14 14 14 19 19 19 19 20 20 20 20 13 13 13 13 21 21 21 21 23 23 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 25 25 20 20 20 20 24 24 24 24 26 26 26 26 26 26 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 13 18 3 4 21 16 17 16 17 6 11 6 11 7 12 7 12 15 16 15 16 8 22 8 22 27 31 32 27 31 32 6 9 6 9 1 12 1 12 33 34 35 33 34 35 7 9 7 9 1 11 1 11 36 37 38 36 37 38 5 18 5 18 14 29 14 29 13 29 13 29 2 18 2 18 17 30 17 30 15 30 15 30 3 4 5 3 4 5 -29.271 151.8324 -75.1753 168.2653 46.6041 -108.441 70.5965 74.4505 -106.512 4.1838 -175.2821 -178.9322 1.6019 -0.2647 -179.4719 -177.1168 3.6759 8.4514 -174.0217 -165.7636 11.7633 -172.5462 9.3464 1.731 -176.3763 68.6538 -169.4699 -54.3724 -105.6942 16.1821 131.2797 176.4459 -4.1049 -2.5223 176.9269 -178.7244 1.0524 0.233 -179.9902 -123.4718 116.0775 -3.9287 57.5075 -62.9432 177.0507 173.7097 -7.1049 -2.9614 176.224 -175.2622 4.9614 1.3755 -178.401 -9.9265 -129.2049 110.3783 173.2276 53.9492 -66.4676 0.5514 179.3955 -177.0822 1.7618 -178.4872 1.0634 -0.9439 178.6067 178.6426 -0.9224 -0.3898 -179.9548 1.5468 -178.0492 -179.4065 0.9975 177.6908 -1.9186 -1.1813 179.2093 -179.8152 -0.2079 -0.2213 179.386 -92.5163 24.9615 144.7328 85.7079 -156.8143 -37.043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 718 A 690 A 1110 718 2880.5095493706 39 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= 690 RedAO= T EigKep= 1.27D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 6.26D-07 NBFU= 687 Berny optimization. local minimum Step number 37 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00136 0.00213 0.00497 0.00611 0.00937 0.01282 0.01446 0.01566 0.01692 0.01765 0.01823 0.01972 0.02050 0.02094 0.02128 0.02230 0.02316 0.02380 0.02390 0.02455 0.02890 0.03268 0.03361 0.03580 0.04126 0.04559 0.04906 0.07221 0.07570 0.07611 0.07682 0.07756 0.07913 0.08395 0.08737 0.08991 0.11339 0.15418 0.15867 0.15972 0.15990 0.16014 0.16050 0.16138 0.16209 0.16209 0.16579 0.18814 0.19164 0.22166 0.22577 0.23276 0.23754 0.24183 0.24517 0.24754 0.24896 0.24940 0.24992 0.24995 0.25028 0.25093 0.25290 0.25667 0.26011 0.27515 0.28712 0.31058 0.34333 0.34644 0.34710 0.35054 0.35075 0.35152 0.35313 0.35525 0.35581 0.35739 0.35973 0.36130 0.36699 0.37285 0.37419 0.37883 0.37979 0.39363 0.42159 0.42585 0.43223 0.44084 0.45510 0.45942 0.46530 0.47721 0.48241 0.48978 0.49268 0.49545 0.49849 0.51429 0.52208 0.54509 0.54936 0.56526 0.57481 0.59404 0.99630 1.01402 1.01466 1.05090 -7.02872290e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.15167 2.54942 2.60203 2.53807 2.62249 2.59419 2.30059 2.30070 2.30588 2.71296 2.62866 2.62844 2.67767 2.56663 2.79573 2.62428 2.61811 2.78983 2.62485 2.61837 2.78987 2.64358 2.63377 2.62265 2.62284 2.61504 2.04139 2.60975 2.04417 2.92205 2.75829 2.05726 2.06228 2.05640 2.05696 2.04831 2.04814 2.05659 2.05686 2.27134 2.01586 2.02319 2.05054 2.05214 2.17957 2.11887 2.09893 2.06376 2.16226 2.04035 2.08049 2.16234 2.04138 2.07941 2.08202 2.13693 2.06392 2.09932 2.09111 2.09275 2.10300 2.04270 2.13707 2.09599 2.12391 2.06325 2.07855 2.08394 2.12069 2.05593 2.10784 2.11942 2.11281 2.15765 2.01272 2.11358 2.15742 2.01216 2.19765 2.08322 2.00193 1.86027 1.91527 1.88580 1.85943 1.92053 2.01664 1.96406 1.86902 1.89810 1.92456 1.93587 1.86855 2.12327 2.12390 2.03601 1.91279 1.91515 1.88671 1.91423 1.91728 1.91749 1.88742 1.91337 1.91423 1.91697 1.91738 1.91428 3.13927 3.14167 3.14628 3.14198 -0.46120 2.71089 -1.40047 2.87530 0.73636 -1.66183 1.47572 1.52407 -1.62156 0.01551 -3.12743 3.10923 -0.03371 0.00025 -3.13407 -3.09343 0.05544 0.14994 -3.01949 -2.92914 0.18462 -3.04143 0.13040 0.03887 -3.07249 1.20176 -2.96388 -0.95026 -1.87927 0.23828 2.25190 3.12860 -0.01161 0.00118 -3.13903 -3.11450 0.02976 0.01261 -3.12632 -2.12500 2.05525 -0.03569 1.03008 -1.07286 3.11939 3.11446 -0.03461 -0.01510 3.11902 3.13926 -0.00500 -0.01462 3.12431 -0.01016 -2.09985 2.08054 -3.14031 1.05318 -1.04962 0.00215 3.11155 -3.11278 -0.00337 -3.10662 0.02484 0.00741 3.13887 3.13255 0.00074 -0.00500 -3.13680 0.00578 -3.13932 -3.13984 -0.00176 3.10733 -0.03482 -0.00312 3.13791 -3.13939 0.00276 0.00572 -3.13531 -1.54088 0.48375 2.58988 1.57263 -2.68593 -0.57981 -0.00000 -0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00002 0.00002 0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00009 0.00009 -0.00004 -0.00003 -0.00010 0.00007 0.00007 0.00002 0.00002 0.00009 0.00012 0.00015 0.00018 -0.00004 -0.00005 -0.00010 -0.00011 -0.00007 -0.00008 -0.00005 -0.00006 0.00005 0.00005 0.00002 0.00002 0.00019 0.00019 0.00019 0.00021 0.00021 0.00021 -0.00022 -0.00024 -0.00005 -0.00007 0.00026 0.00024 0.00008 0.00007 -0.00065 -0.00065 -0.00066 -0.00049 -0.00049 -0.00050 0.00009 0.00010 -0.00003 -0.00003 -0.00018 -0.00016 -0.00005 -0.00003 0.00005 0.00005 0.00005 -0.00007 -0.00007 -0.00007 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00000 -0.00003 0.00003 3.15166 2.54941 2.60209 2.53805 2.62248 2.59417 2.30058 2.30070 2.30587 2.71296 2.62866 2.62844 2.67767 2.56664 2.79572 2.62428 2.61811 2.78982 2.62485 2.61838 2.78986 2.64357 2.63378 2.62263 2.62285 2.61505 2.04139 2.60974 2.04417 2.92204 2.75829 2.05726 2.06227 2.05639 2.05697 2.04831 2.04814 2.05659 2.05687 2.27134 2.01586 2.02321 2.05053 2.05215 2.17957 2.11887 2.09894 2.06374 2.16225 2.04035 2.08049 2.16234 2.04138 2.07940 2.08202 2.13693 2.06391 2.09932 2.09110 2.09276 2.10301 2.04269 2.13707 2.09599 2.12391 2.06325 2.07856 2.08394 2.12068 2.05593 2.10783 2.11942 2.11282 2.15764 2.01272 2.11359 2.15741 2.01216 2.19765 2.08322 2.00193 1.86026 1.91525 1.88575 1.85945 1.92055 2.01667 1.96406 1.86902 1.89810 1.92456 1.93587 1.86855 2.12327 2.12390 2.03601 1.91277 1.91517 1.88672 1.91422 1.91728 1.91748 1.88743 1.91338 1.91423 1.91696 1.91738 1.91428 3.13928 3.14168 3.14627 3.14197 -0.46111 2.71098 -1.40051 2.87527 0.73627 -1.66176 1.47579 1.52409 -1.62154 0.01560 -3.12731 3.10938 -0.03354 0.00020 -3.13412 -3.09353 0.05533 0.14987 -3.01957 -2.92918 0.18456 -3.04138 0.13044 0.03889 -3.07247 1.20195 -2.96369 -0.95008 -1.87905 0.23849 2.25211 3.12838 -0.01186 0.00113 -3.13910 -3.11425 0.03000 0.01269 -3.12625 -2.12565 2.05460 -0.03635 1.02959 -1.07335 3.11889 3.11456 -0.03451 -0.01513 3.11899 3.13908 -0.00517 -0.01466 3.12427 -0.01011 -2.09981 2.08059 -3.14038 1.05310 -1.04969 0.00215 3.11155 -3.11276 -0.00336 -3.10663 0.02483 0.00740 3.13886 3.13256 0.00075 -0.00499 -3.13679 0.00576 -3.13932 -3.13986 -0.00176 3.10733 -0.03482 -0.00312 3.13792 -3.13939 0.00277 0.00571 -3.13532 -1.54088 0.48372 2.58991 1.57262 -2.68596 -0.57978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.001187 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.255883e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 21 23 23 23 25 25 25 26 26 26 27 28 24 17 22 22 15 22 19 20 21 14 19 20 13 21 23 19 24 25 20 24 26 15 16 16 17 18 29 18 30 22 27 31 32 33 34 35 36 37 38 28 39 1.6678 1.3491 1.3769 1.3431 1.3878 1.3728 1.2174 1.2175 1.2202 1.4356 1.391 1.3909 1.417 1.3582 1.4794 1.3887 1.3854 1.4763 1.389 1.3856 1.4763 1.3989 1.3937 1.3878 1.3879 1.3838 1.0803 1.381 1.0817 1.5463 1.4596 1.0887 1.0913 1.0882 1.0885 1.0839 1.0838 1.0883 1.0884 1.2019 1.0667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 15 14 14 19 13 13 21 19 19 24 20 20 24 10 10 15 9 9 16 5 5 13 13 13 14 2 2 14 15 15 17 6 6 9 7 7 9 8 8 10 3 3 3 4 4 5 10 10 10 27 27 31 1 1 11 11 11 11 33 33 34 12 12 12 36 36 37 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 22 19 20 20 21 23 23 24 25 25 24 26 26 15 16 16 16 17 17 13 18 18 14 29 29 14 18 18 17 30 30 9 11 11 9 12 12 10 22 22 4 5 21 5 21 21 27 31 32 31 32 32 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 115.9202 117.4871 117.579 124.88 121.4021 120.2596 118.2446 123.8883 116.9035 119.2033 123.8929 116.9624 119.1412 119.2907 122.4371 118.2536 120.282 119.8117 119.906 120.4927 117.038 122.445 120.0911 121.691 118.2154 119.0923 119.4007 121.5067 117.7959 120.7704 121.4338 121.0553 123.624 115.3206 121.0995 123.611 115.2882 125.9162 119.3594 114.7023 106.5856 109.7367 108.0485 106.5375 110.0381 115.5448 112.5324 107.087 108.7528 110.2693 110.9172 107.06 121.6544 121.6906 116.6549 109.5949 109.73 108.1007 109.6771 109.8519 109.8639 108.1414 109.628 109.6774 109.8341 109.8576 109.6804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 23 27 23 27 28 27 28 39 28 1 1 1 -1 -1 -2 179.867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0044 180.2684 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 22 22 15 15 15 19 19 20 20 14 14 20 20 14 14 19 19 21 21 23 23 13 13 23 23 13 13 13 21 21 21 24 24 25 25 19 19 25 25 19 19 19 24 24 24 24 24 26 26 20 20 26 26 20 20 20 24 24 24 10 10 16 16 10 10 15 15 9 9 17 17 9 9 16 16 5 5 13 13 2 2 14 14 8 8 8 10 10 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 15 15 22 22 22 14 14 14 14 19 19 19 19 20 20 20 20 13 13 13 13 21 21 21 21 23 23 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 25 25 20 20 20 20 24 24 24 24 26 26 26 26 26 26 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 13 18 3 4 21 16 17 16 17 6 11 6 11 7 12 7 12 15 16 15 16 8 22 8 22 27 31 32 27 31 32 6 9 6 9 1 12 1 12 33 34 35 33 34 35 7 9 7 9 1 11 1 11 36 37 38 36 37 38 5 18 5 18 14 29 14 29 13 29 13 29 2 18 2 18 17 30 17 30 15 30 15 30 3 4 5 3 4 -26.4248 155.3226 -80.2409 164.7426 42.1905 -95.2157 84.5526 87.323 -92.9087 0.8888 -179.1884 178.1456 -1.9316 0.0141 -179.5691 -177.2404 3.1764 8.5909 -173.0038 -167.8273 10.578 -174.261 7.4711 2.2272 -176.0407 68.8557 -169.8178 -54.446 -107.6741 13.6524 129.0242 179.2554 -0.6653 0.0677 -179.8529 -178.4478 1.7051 0.7223 -179.1248 -121.7535 117.7569 -2.0448 59.019 -61.4705 178.7277 178.4455 -1.983 -0.865 178.7065 179.8662 -0.2867 -0.8374 179.0096 -0.582 -120.3127 119.2059 -179.9267 60.3426 -60.1388 0.1231 178.2788 -178.349 -0.1933 -177.9964 1.423 0.4246 179.8441 179.4818 0.0424 -0.2863 -179.7257 0.3311 -179.8697 -179.8997 -0.1006 178.037 -1.9951 -0.1788 179.7891 -179.8739 0.1584 0.3275 -179.6402 -88.2857 27.7169 148.389 90.1049 -153.8925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456343580 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 0 0 0 0 0 0 401.25580959999974 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0.3586597 0.0866535 0.0814914 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= 704 704 704 704 704 MxSgAt= 39 MxSgA2= 39. 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= 690 RedAO= T EigKep= 1.30D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 5.93D-07 NBFU= 687 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= 704 704 704 704 704 MxSgAt= 39 MxSgA2= 39. 1 2.20954817e+00 9.12686508e-01 1.51470260e-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 34 35 36 37 38 39 16 9 9 9 8 8 8 8 7 7 7 7 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 0.017650126 0.002839804 0.000418556 0.009525811 -0.010764499 0.001640039 -0.001601332 0.000097734 0.018063211 -0.013703017 -0.004887514 -0.002797442 -0.005023161 -0.014414053 -0.003728759 -0.007076015 -0.008018980 -0.015171830 -0.009219527 0.004419369 0.014854783 -0.014776685 0.011080627 -0.004028241 -0.001236908 0.000324829 -0.000160113 -0.000243423 -0.001045148 0.001474878 0.001823659 -0.001807715 -0.003114128 0.000555660 0.002387491 0.003163839 0.003344416 -0.001289815 0.000039183 -0.005061752 0.000707407 0.000213649 0.008823189 0.000470045 0.001722009 0.002655036 0.005241014 -0.000179022 -0.007269114 0.004931353 -0.000799125 -0.001300898 -0.005884265 -0.000095804 0.003335468 0.002598845 0.003627436 0.003980046 -0.000235212 -0.003896321 0.006535588 -0.002854361 0.001978181 0.003483982 0.006352165 -0.008599514 0.001865189 0.009189010 -0.001627602 -0.000876092 0.000070175 -0.000225790 0.003264065 -0.003584867 -0.007416309 0.001489816 0.004862834 0.007160312 -0.000107302 0.001823634 -0.000179280 0.001335169 -0.000071579 -0.004096783 0.000272755 -0.000762348 -0.000055721 -0.000041320 0.000244749 0.000079000 -0.001706192 -0.000942957 -0.000211695 0.000971843 -0.000322493 0.001085913 0.001052339 -0.000941746 0.000958627 0.000512082 0.001710503 -0.000370759 -0.002447078 -0.000312571 0.000033515 -0.002435096 -0.000530553 0.000027850 0.000744283 0.000993745 -0.000843048 0.000994807 -0.001586035 0.000623040 -0.000090418 -0.000088623 0.000433266 0.018063211 0.005230937 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1834.41853285529 -1834.41853515730 -0.000002302016 -1834.41853516747 -0.000000010165 -1834.41853517442 -0.000000006953 -1834.41853517590 -0.000000001481 -1834.41853517610 -0.000000000197 -1834.41853517595 0.000000000146 -1834.41853517572 0.000000000232 -1834.41853518 8 1.828565525647e+03 -1.001907545585e+04 3.502147050575e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773823575 LenY= 3773307333 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) PT382193.100S 2023-03-15T15:40:16.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O N N N N 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 -0.375866 -0.131920 -0.098830 -0.103032 -0.117500 -0.323658 -0.326166 -0.392492 0.391474 0.408125 0.040469 0.034947 0.008747 -1.013041 -0.152167 -0.178497 -0.003388 0.050287 0.401942 0.571729 0.232731 0.181600 -1.248200 -0.335804 -0.183922 -0.189689 1.823743 -1.305672 0.207871 0.190537 0.256744 0.264446 0.201793 0.207784 0.188859 0.189815 0.200530 0.211985 0.213688 -0.00000 -88.82071 -24.72992 -24.72061 -24.71643 -19.21533 -19.14041 -19.13376 -19.13372 -14.40629 -14.40604 -14.40472 -14.40471 -10.43082 -10.35106 -10.35096 -10.32586 -10.32455 -10.28923 -10.28116 -10.25905 -10.25035 -10.24925 -10.21381 -10.20770 -10.20655 -10.20651 -10.19106 -10.18005 -7.90881 -5.87279 -5.86808 -5.86312 -1.31084 -1.25615 -1.23987 -1.13523 -1.12270 -1.09350 -1.09187 -1.03003 -1.00027 -0.98573 -0.96277 -0.89775 -0.81512 -0.81371 -0.79244 -0.78718 -0.75933 -0.74761 -0.73961 -0.71819 -0.69275 -0.67100 -0.66546 -0.65483 -0.64055 -0.63299 -0.62628 -0.60691 -0.59458 -0.57612 -0.55517 -0.54843 -0.52596 -0.52235 -0.51528 -0.50811 -0.49863 -0.49621 -0.49137 -0.48905 -0.48667 -0.48145 -0.47600 -0.47568 -0.46991 -0.46463 -0.46178 -0.45921 -0.44649 -0.44090 -0.43689 -0.43389 -0.42953 -0.42423 -0.41693 -0.40943 -0.40907 -0.39917 -0.39490 -0.38372 -0.37784 -0.34053 -0.33537 -0.32069 -0.31679 -0.31394 -0.29947 -0.29708 -0.29294 -0.28159 -0.26028 -0.25306 -0.23843 -0.06690 -0.05587 -0.04650 -0.03004 -0.01758 -0.00484 0.00442 0.00867 0.01420 0.01737 0.02137 0.02282 0.03180 0.03444 0.03485 0.03883 0.04148 0.04659 0.04857 0.05150 0.05526 0.05925 0.06104 0.06288 0.06668 0.07452 0.07578 0.08033 0.08131 0.08409 0.09075 0.09382 0.09639 0.09873 0.10359 0.10459 0.10928 0.11165 0.11308 0.11485 0.11854 0.12195 0.12257 0.12743 0.13250 0.13341 0.13684 0.13773 0.14107 0.14453 0.14565 0.14842 0.15125 0.15590 0.15708 0.16003 0.16184 0.16646 0.16822 0.17302 0.17455 0.17696 0.17825 0.18125 0.18306 0.18744 0.18901 0.18993 0.19290 0.19420 0.19962 0.20085 0.20572 0.20882 0.20901 0.21061 0.21162 0.21475 0.22070 0.22312 0.22779 0.22896 0.23160 0.23462 0.23780 0.24047 0.24359 0.24642 0.24770 0.25064 0.25637 0.25872 0.26093 0.26221 0.26430 0.26962 0.27366 0.27663 0.27816 0.28088 0.28483 0.28570 0.29077 0.29765 0.29839 0.30182 0.30662 0.31037 0.31213 0.31360 0.31584 0.31948 0.32210 0.32739 0.33199 0.33332 0.33693 0.33847 0.34308 0.34702 0.35012 0.35297 0.35556 0.35715 0.35799 0.36213 0.36632 0.37029 0.37426 0.37689 0.38031 0.38619 0.39198 0.39520 0.39941 0.40411 0.40756 0.41002 0.41110 0.41600 0.42510 0.42659 0.42884 0.43280 0.43770 0.44312 0.44485 0.45975 0.46593 0.47217 0.47349 0.48043 0.48325 0.49226 0.49892 0.49976 0.50803 0.51342 0.51628 0.51998 0.52510 0.53298 0.53589 0.54971 0.55404 0.56063 0.56652 0.57719 0.58633 0.58729 0.59741 0.60066 0.60392 0.60821 0.61297 0.61675 0.62368 0.62509 0.63179 0.63916 0.64407 0.65468 0.66162 0.66955 0.67038 0.68072 0.68750 0.69334 0.69652 0.69754 0.70410 0.70835 0.71508 0.71755 0.72324 0.72689 0.73263 0.73742 0.74322 0.74722 0.74905 0.75707 0.76546 0.76848 0.77365 0.78172 0.78935 0.79466 0.79903 0.80544 0.81058 0.81755 0.82083 0.82253 0.83653 0.84387 0.85303 0.85991 0.86597 0.87703 0.87989 0.88595 0.89521 0.89989 0.91012 0.91939 0.93398 0.93532 0.94577 0.95274 0.96459 0.97447 0.98386 0.98603 0.99521 0.99948 1.00719 1.02042 1.02732 1.03334 1.04629 1.05305 1.05588 1.06768 1.06852 1.07011 1.07936 1.09201 1.09651 1.11234 1.11426 1.12278 1.12970 1.13449 1.14059 1.14754 1.15139 1.15667 1.16601 1.16992 1.18653 1.18968 1.20008 1.20441 1.20930 1.21950 1.23209 1.23836 1.24597 1.25366 1.26498 1.26603 1.27730 1.29196 1.30272 1.31034 1.31505 1.32781 1.34593 1.35382 1.36031 1.36803 1.37591 1.39061 1.39957 1.41328 1.42294 1.42900 1.43094 1.44580 1.44649 1.44921 1.44997 1.46020 1.46340 1.46693 1.47320 1.47777 1.48474 1.48827 1.49201 1.49503 1.50126 1.50970 1.51886 1.52679 1.53356 1.54843 1.55265 1.55511 1.56111 1.56324 1.56808 1.57740 1.58642 1.59517 1.60342 1.61766 1.62199 1.62718 1.63898 1.64367 1.65280 1.66269 1.67518 1.68205 1.69302 1.69851 1.71029 1.72343 1.72992 1.73515 1.74297 1.74709 1.75177 1.76266 1.77542 1.78038 1.79037 1.79879 1.80279 1.80942 1.81293 1.83157 1.83856 1.84866 1.85770 1.87256 1.87498 1.89443 1.90487 1.91240 1.92414 1.93882 1.95377 1.96431 1.96866 1.97883 1.99187 2.00614 2.01580 2.02077 2.02803 2.03250 2.04169 2.04421 2.05294 2.05995 2.08337 2.09738 2.10789 2.11622 2.13192 2.13367 2.14621 2.15988 2.16130 2.16927 2.17721 2.19653 2.21143 2.23518 2.25297 2.26273 2.27608 2.29809 2.30604 2.32682 2.38763 2.39588 2.40113 2.43951 2.44995 2.45725 2.46034 2.46532 2.49327 2.50726 2.52977 2.53659 2.55097 2.55419 2.56447 2.57670 2.57869 2.59397 2.59759 2.60805 2.62041 2.64461 2.65047 2.65404 2.66398 2.67084 2.67169 2.68454 2.70107 2.71219 2.71748 2.72723 2.73344 2.73830 2.74889 2.75650 2.77688 2.78171 2.79048 2.80785 2.81116 2.82913 2.83985 2.85417 2.86981 2.87163 2.88468 2.88574 2.89402 2.89824 2.90429 2.91368 2.92649 2.93320 2.93977 2.94207 2.95498 2.97571 3.00858 3.01317 3.01848 3.03197 3.04401 3.05274 3.07126 3.07661 3.09199 3.13626 3.14557 3.17728 3.19959 3.26832 3.28446 3.31709 3.32799 3.33105 3.33879 3.35150 3.35597 3.35930 3.36054 3.42867 3.44519 3.45936 3.49959 3.51002 3.52047 3.52372 3.53751 3.55024 3.57158 3.59429 3.61541 3.62023 3.64717 3.66835 3.69730 3.72969 3.73899 3.74661 3.74896 3.75337 3.76055 3.76797 3.78154 3.80355 3.82836 3.84054 3.84364 3.85984 3.86864 3.90413 3.92598 3.92934 3.94000 3.95506 3.96327 3.96637 3.97110 4.00743 4.01797 4.06263 4.07279 4.11329 4.11912 4.15843 4.20205 4.21125 4.27370 4.64813 4.67336 4.69619 4.80901 4.84880 4.86598 4.88487 4.91770 4.93198 4.99960 5.04343 5.05641 5.07507 5.08425 5.11699 5.21193 5.21332 5.30456 5.37531 5.41094 5.75609 5.78419 5.78974 5.83233 6.33606 6.34513 6.36488 6.38996 6.41383 6.49224 6.56284 6.74511 6.78499 8.02503 17.33940 17.42287 17.58565 23.53073 23.56627 23.58141 23.67168 23.83667 23.84681 23.85706 23.90711 23.91614 23.93161 23.95393 23.95543 24.01779 24.08270 24.16329 25.13288 35.53572 35.54426 35.56308 35.59200 49.91798 50.00410 50.02692 50.04748 66.76777 66.80186 66.81332 189.20958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O N N N N 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 -0.384768 -0.123697 -0.116856 -0.104784 -0.121790 -0.312887 -0.312874 -0.390559 0.448989 0.390987 0.037173 0.033391 -0.003032 -1.224950 -0.142726 -0.116339 0.020541 0.115769 0.438105 0.520681 0.184210 0.212809 -1.304484 -0.331930 -0.178295 -0.179752 1.821608 -1.217677 0.210033 0.194000 0.256474 0.265451 0.204230 0.206604 0.189414 0.190459 0.206329 0.205675 0.214467 -0.00000 2.30823974e+00 8.74741935e-01 3.68853923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8670 2.2234 0.9375 6.3438 -218.5222 -162.0259 -164.0494 2.4360 2.8425 3.7887 -36.9897 19.5066 17.4831 2.4360 2.8425 3.7887 137.3321 0.8427 13.0860 -0.8262 -55.2438 -42.7626 -1.8088 1.7563 -29.1170 -23.2049 -15571.6690 -2173.9965 -1401.4620 137.9282 7.0304 108.5035 -81.9465 3.7837 30.2299 -2576.6412 -2226.8541 -580.8313 -118.8177 24.1474 2.0046 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1834.4185352 3.735E-9 7.493E-6 -27.4871253,16.3887155,11.0984098,2.7337654,-0.9544416,-1.1973519 C01 [X(C16H11F3N4O4S1)] 2.3164301 0.8463328 -0.3834965 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-0.000003987 0.000003561 -0.000005695 -0.000006878 0.000000122 -0.000001139 -0.000003689 -0.000000213 0.000000684 0.000003074 -0.000000261 -0.000001869 -0.000008387 -0.000001029 -0.000000908 -0.000007990 0.000002721 0.000002198 0.000008613 0.000002028 -0.000002175 0.000002525 0.000005193 -0.000005544 0.000007657 -0.000004574 0.000007328 0.000002148 -0.000003915 0.000004171 0.000003739 -0.000004767 0.000006986 0.000005918 0.000005665 -0.000008411 -0.000005738 401.25580959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;4;9;10;11;12;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0806,.7053,.1456;.8401,-2.7524,.7808;-4.6439,-.2415,1.8656;-5.7743,-.9171,.1273;-3.6761,-1.4817,.2585;1.8769,-.9151,-1.9452;1.6605,.4165,2.3945;-5.1808,1.606,-.5158;1.7513,-.2116,.212;-2.9365,1.149,-.3361;3.8032,-.1792,-.9301;3.6837,.5452,1.311;-1.9455,.1845,-.0272;.3474,-.511,.2324;-2.3347,-1.1261,.2689;-.5839,.482,-.0376;-.0792,-1.8003,.5188;-1.4206,-2.1276,.5452;2.4455,-.4687,-.9657;2.3259,.2622,1.3867;-4.2588,.8785,-.1847;-4.5675,-.4683,.5096;-2.5507,2.4569,-.91;4.453,.3427,.1766;4.5735,-.4358,-2.1631;4.3252,1.0785,2.529;-2.0409,2.3412,-2.2728;-1.6174,2.251,-3.3941;-.2216,1.4748,-.2614;-1.7519,-3.1315,.7742;-3.4372,3.0885,-.8913;-1.8118,2.9229,-.2559;5.3784,-1.1369,-1.9513;4.9896,.4978,-2.5374;3.9,-.86,-2.8988;3.5678,1.164,3.2996;4.7507,2.0579,2.3192;5.1108,.4,2.8565;-1.2415,2.1713,-4.3892; Gaussian 16 GINC-BELVIS28 APULGAR Optimization trifludimoxazin CONF4 water EM64L-G16RevC.01 111 C1[X(C16H11F3N4O4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.25580959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;4;9;10;11;12;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0806,.7053,.1456;.8401,-2.7524,.7808;-4.6439,-.2415,1.8656;-5.7743,-.9171,.1273;-3.6761,-1.4817,.2585;1.8769,-.9151,-1.9452;1.6605,.4165,2.3945;-5.1808,1.606,-.5158;1.7513,-.2117,.212;-2.9365,1.149,-.3361;3.8032,-.1792,-.9301;3.6837,.5452,1.311;-1.9455,.1845,-.0272;.3474,-.511,.2324;-2.3347,-1.1261,.2689;-.5839,.482,-.0376;-.0792,-1.8003,.5188;-1.4206,-2.1276,.5452;2.4455,-.4687,-.9657;2.3259,.2622,1.3867;-4.2588,.8785,-.1847;-4.5675,-.4683,.5096;-2.5507,2.4569,-.91;4.453,.3427,.1766;4.5735,-.4358,-2.1631;4.3252,1.0785,2.529;-2.0409,2.3412,-2.2728;-1.6174,2.251,-3.3941;-.2216,1.4748,-.2614;-1.7519,-3.1315,.7742;-3.4372,3.0885,-.8913;-1.8118,2.9229,-.2559;5.3784,-1.1369,-1.9513;4.9896,.4978,-2.5374;3.9,-.86,-2.8988;3.5678,1.164,3.2996;4.7507,2.0579,2.3192;5.1108,.4,2.8565;-1.2415,2.1713,-4.3892; Optimization trifludimoxazin CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 19 19 19 16 16 16 16 14 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 2 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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/14_herbicides/trifludimoxazin/gaussian/water/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 21 23 23 23 25 25 25 26 26 26 27 28 24 17 22 22 15 22 19 20 21 14 19 20 13 21 23 19 24 25 20 24 26 15 16 16 17 18 29 18 30 22 27 31 32 33 34 35 36 37 38 28 39 1.6678 1.3491 1.3769 1.3431 1.3878 1.3728 1.2174 1.2175 1.2202 1.4356 1.391 1.3909 1.417 1.3582 1.4794 1.3887 1.3854 1.4763 1.389 1.3856 1.4763 1.3989 1.3937 1.3878 1.3879 1.3838 1.0803 1.381 1.0817 1.5463 1.4596 1.0887 1.0913 1.0882 1.0885 1.0839 1.0838 1.0883 1.0884 1.2019 1.0667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 15 14 14 19 13 13 21 19 19 24 20 20 24 10 10 15 9 9 16 5 5 13 13 13 14 2 2 14 15 15 17 6 6 9 7 7 9 8 8 10 3 3 3 4 4 5 10 10 10 27 27 31 1 1 11 11 11 11 33 33 34 12 12 12 36 36 37 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 22 19 20 20 21 23 23 24 25 25 24 26 26 15 16 16 16 17 17 13 18 18 14 29 29 14 18 18 17 30 30 9 11 11 9 12 12 10 22 22 4 5 21 5 21 21 27 31 32 31 32 32 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 115.9202 117.4871 117.579 124.88 121.4021 120.2596 118.2446 123.8883 116.9035 119.2033 123.8929 116.9624 119.1412 119.2907 122.4371 118.2536 120.282 119.8117 119.906 120.4927 117.038 122.445 120.0911 121.691 118.2154 119.0923 119.4007 121.5067 117.7959 120.7704 121.4338 121.0553 123.624 115.3206 121.0995 123.611 115.2882 125.9162 119.3594 114.7023 106.5856 109.7367 108.0485 106.5375 110.0381 115.5448 112.5324 107.087 108.7528 110.2693 110.9172 107.06 121.6544 121.6906 116.6549 109.5949 109.73 108.1007 109.6771 109.8519 109.8639 108.1414 109.628 109.6774 109.8341 109.8576 109.6804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 23 27 23 27 27 28 27 28 28 39 28 39 1 1 1 1 -1 -1 -2 -2 179.867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0044 180.2684 180.0222 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 22 22 15 15 15 19 19 20 20 14 14 20 20 14 14 19 19 21 21 23 23 13 13 23 23 13 13 13 21 21 21 24 24 25 25 19 19 25 25 19 19 19 24 24 24 24 24 26 26 20 20 26 26 20 20 20 24 24 24 10 10 16 16 10 10 15 15 9 9 17 17 9 9 16 16 5 5 13 13 2 2 14 14 8 8 8 10 10 10 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 21 15 15 22 22 22 14 14 14 14 19 19 19 19 20 20 20 20 13 13 13 13 21 21 21 21 23 23 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 25 25 20 20 20 20 24 24 24 24 26 26 26 26 26 26 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 13 18 3 4 21 16 17 16 17 6 11 6 11 7 12 7 12 15 16 15 16 8 22 8 22 27 31 32 27 31 32 6 9 6 9 1 12 1 12 33 34 35 33 34 35 7 9 7 9 1 11 1 11 36 37 38 36 37 38 5 18 5 18 14 29 14 29 13 29 13 29 2 18 2 18 17 30 17 30 15 30 15 30 3 4 5 3 4 5 -26.4248 155.3226 -80.2409 164.7426 42.1905 -95.2157 84.5526 87.323 -92.9087 0.8888 -179.1884 178.1456 -1.9316 0.0141 -179.5691 -177.2404 3.1764 8.5909 -173.0038 -167.8273 10.578 -174.261 7.4711 2.2272 -176.0407 68.8557 -169.8178 -54.446 -107.6741 13.6524 129.0242 179.2554 -0.6653 0.0677 -179.8529 -178.4478 1.7051 0.7223 -179.1248 -121.7535 117.7569 -2.0448 59.019 -61.4705 178.7277 178.4455 -1.983 -0.865 178.7065 179.8662 -0.2867 -0.8374 179.0096 -0.582 -120.3127 119.2059 -179.9267 60.3426 -60.1388 0.1231 178.2788 -178.349 -0.1933 -177.9964 1.423 0.4246 179.8441 179.4818 0.0424 -0.2863 -179.7257 0.3311 -179.8697 -179.8997 -0.1006 178.037 -1.9951 -0.1788 179.7891 -179.8739 0.1584 0.3275 -179.6402 -88.2857 27.7169 148.389 90.1049 -153.8925 -33.2205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00083 0.00182 0.00264 0.00415 0.00438 0.00606 0.00687 0.00720 0.00812 0.00867 0.01019 0.01092 0.01663 0.01718 0.01750 0.01868 0.02117 0.02226 0.02373 0.02889 0.03211 0.03487 0.04433 0.04455 0.04755 0.04880 0.05236 0.05819 0.05839 0.05957 0.05963 0.06358 0.06810 0.07001 0.08793 0.10027 0.10285 0.11908 0.12208 0.12608 0.12678 0.13502 0.15311 0.16471 0.17138 0.17365 0.17470 0.17633 0.17774 0.17827 0.17869 0.17991 0.19121 0.19378 0.19654 0.20296 0.20604 0.20929 0.21308 0.21516 0.21756 0.22108 0.22255 0.22385 0.22561 0.24835 0.26291 0.26584 0.27328 0.28192 0.28765 0.30354 0.30834 0.31518 0.31603 0.32313 0.33164 0.33727 0.34074 0.34387 0.34401 0.34495 0.34825 0.34839 0.35252 0.35935 0.36023 0.36395 0.36710 0.37253 0.37376 0.39157 0.40244 0.40347 0.41739 0.43229 0.45338 0.46435 0.46956 0.47151 0.47960 0.48168 0.49473 0.51705 0.52678 0.54513 0.77706 0.78133 0.80126 1.08840 Angle between quadratic step and forces= 78.39 degrees. 1 2 3 0.00111810 0.00000173 0.00000000 0.00000167 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.15167 2.54942 2.60203 2.53807 2.62249 2.59419 2.30059 2.30070 2.30588 2.71296 2.62866 2.62844 2.67767 2.56663 2.79573 2.62428 2.61811 2.78983 2.62485 2.61837 2.78987 2.64358 2.63377 2.62265 2.62284 2.61504 2.04139 2.60975 2.04417 2.92205 2.75829 2.05726 2.06228 2.05640 2.05696 2.04831 2.04814 2.05659 2.05686 2.27134 2.01586 2.02319 2.05054 2.05214 2.17957 2.11887 2.09893 2.06376 2.16226 2.04035 2.08049 2.16234 2.04138 2.07941 2.08202 2.13693 2.06392 2.09932 2.09111 2.09275 2.10300 2.04270 2.13707 2.09599 2.12391 2.06325 2.07855 2.08394 2.12069 2.05593 2.10784 2.11942 2.11281 2.15765 2.01272 2.11358 2.15742 2.01216 2.19765 2.08322 2.00193 1.86027 1.91527 1.88580 1.85943 1.92053 2.01664 1.96406 1.86902 1.89810 1.92456 1.93587 1.86855 2.12327 2.12390 2.03601 1.91279 1.91515 1.88671 1.91423 1.91728 1.91749 1.88742 1.91337 1.91423 1.91697 1.91738 1.91428 3.13927 3.14167 3.14628 3.14198 -0.46120 2.71089 -1.40047 2.87530 0.73636 -1.66183 1.47572 1.52407 -1.62156 0.01551 -3.12743 3.10923 -0.03371 0.00025 -3.13407 -3.09343 0.05544 0.14994 -3.01949 -2.92914 0.18462 -3.04143 0.13040 0.03887 -3.07249 1.20176 -2.96388 -0.95026 -1.87927 0.23828 2.25190 3.12860 -0.01161 0.00118 -3.13903 -3.11450 0.02976 0.01261 -3.12632 -2.12500 2.05525 -0.03569 1.03008 -1.07286 3.11939 3.11446 -0.03461 -0.01510 3.11902 3.13926 -0.00500 -0.01462 3.12431 -0.01016 -2.09985 2.08054 -3.14031 1.05318 -1.04962 0.00215 3.11155 -3.11278 -0.00337 -3.10662 0.02484 0.00741 3.13887 3.13255 0.00074 -0.00500 -3.13680 0.00578 -3.13932 -3.13984 -0.00176 3.10733 -0.03482 -0.00312 3.13791 -3.13939 0.00276 0.00572 -3.13531 -1.54088 0.48375 2.58988 1.57263 -2.68593 -0.57981 -0.00000 -0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00017 -0.00010 0.00003 -0.00005 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00006 0.00006 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00004 0.00005 0.00005 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00013 0.00015 -0.00000 -0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00013 -0.00008 0.00026 0.00025 0.00017 0.00073 0.00074 0.00088 0.00089 0.00040 0.00049 0.00024 0.00033 0.00024 0.00044 0.00040 0.00061 -0.00011 -0.00011 0.00003 0.00003 0.00018 0.00015 0.00005 0.00001 0.00030 0.00033 0.00032 0.00044 0.00046 0.00045 -0.00163 -0.00172 -0.00015 -0.00024 0.00196 0.00204 0.00044 0.00052 -0.00450 -0.00451 -0.00461 -0.00309 -0.00310 -0.00320 -0.00005 -0.00026 -0.00051 -0.00072 -0.00090 -0.00098 -0.00043 -0.00051 0.00068 0.00068 0.00067 0.00025 0.00025 0.00024 0.00009 0.00004 0.00009 0.00004 -0.00001 -0.00008 -0.00001 -0.00007 -0.00002 0.00005 -0.00002 0.00004 0.00002 0.00002 0.00003 0.00002 -0.00009 -0.00007 -0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00029 -0.00029 -0.00022 -0.00026 -0.00026 -0.00018 -0.00002 -0.00001 0.00017 -0.00010 0.00003 -0.00005 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00006 0.00006 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 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-0.00026 -0.00018 3.15165 2.54941 2.60221 2.53797 2.62252 2.59414 2.30058 2.30070 2.30587 2.71296 2.62865 2.62843 2.67767 2.56664 2.79570 2.62427 2.61811 2.78983 2.62484 2.61838 2.78987 2.64358 2.63378 2.62264 2.62284 2.61504 2.04139 2.60974 2.04417 2.92203 2.75828 2.05726 2.06227 2.05634 2.05702 2.04831 2.04814 2.05659 2.05685 2.27134 2.01586 2.02316 2.05054 2.05213 2.17957 2.11886 2.09894 2.06374 2.16224 2.04033 2.08052 2.16233 2.04138 2.07941 2.08201 2.13695 2.06390 2.09934 2.09107 2.09277 2.10298 2.04269 2.13709 2.09598 2.12392 2.06324 2.07854 2.08395 2.12069 2.05591 2.10784 2.11943 2.11282 2.15765 2.01272 2.11358 2.15743 2.01215 2.19763 2.08326 2.00191 1.86026 1.91525 1.88576 1.85948 1.92058 2.01661 1.96404 1.86904 1.89810 1.92458 1.93587 1.86853 2.12328 2.12390 2.03599 1.91267 1.91530 1.88671 1.91422 1.91725 1.91750 1.88742 1.91338 1.91423 1.91697 1.91737 1.91429 3.13925 3.14165 3.14625 3.14197 -0.46133 2.71081 -1.40021 2.87555 0.73653 -1.66110 1.47646 1.52495 -1.62068 0.01591 -3.12694 3.10947 -0.03338 0.00048 -3.13363 -3.09303 0.05604 0.14983 -3.01960 -2.92911 0.18465 -3.04125 0.13054 0.03892 -3.07248 1.20206 -2.96355 -0.94995 -1.87883 0.23874 2.25235 3.12697 -0.01333 0.00104 -3.13926 -3.11254 0.03180 0.01305 -3.12580 -2.12950 2.05073 -0.04030 1.02699 -1.07596 3.11619 3.11441 -0.03487 -0.01560 3.11830 3.13836 -0.00598 -0.01505 3.12380 -0.00948 -2.09918 2.08121 -3.14006 1.05342 -1.04938 0.00224 3.11160 -3.11269 -0.00333 -3.10664 0.02476 0.00740 3.13880 3.13253 0.00079 -0.00502 -3.13676 0.00580 -3.13930 -3.13981 -0.00173 3.10724 -0.03489 -0.00316 3.13789 -3.13939 0.00274 0.00572 -3.13533 -1.54117 0.48346 2.58966 1.57237 -2.68619 -0.57999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.006535 0.001118 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.391643e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 718 A 690 A 690 1110 718 105 105 2853.9697450242 39 39 39 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 -0.0452443789 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.310468 0.000000 10.902792 6.128243 0.000000 11.965415 6.895265 2.180740 0.000000 9.999498 4.720555 2.248814 2.176710 0.000000 4.966819 3.446963 7.582637 7.926845 6.001086 0.000000 4.967777 3.649523 6.360663 7.886307 6.053492 4.544614 0.000000 11.316741 7.545021 3.061448 2.670572 3.520967 7.629519 7.529094 0.000000 4.425864 2.758445 6.605619 7.559037 5.574240 2.272499 2.272941 7.203300 0.000000 9.040884 5.543535 3.113918 3.540723 2.796638 5.478871 5.396739 2.297391 4.911955 0.000000 2.669491 4.281149 8.897978 9.663895 7.684392 2.298469 3.999930 9.169044 2.348573 6.894987 0.000000 2.670076 4.386407 8.383014 9.643212 7.705979 4.000018 2.298654 9.112683 2.348313 6.848652 2.358317 0.000000 8.044834 4.127654 3.323544 3.987136 2.419315 4.415653 4.349861 3.567436 3.725628 1.416962 5.830517 5.797232 0.000000 5.861499 2.359516 5.258588 6.135988 4.139017 2.691626 2.694265 5.966733 1.435636 3.723240 3.661211 3.661904 2.410023 0.000000 8.613220 3.603639 2.943517 3.448779 1.387762 4.762788 4.781170 4.022454 4.187499 2.429884 6.325234 6.332463 1.398923 2.751976 0.000000 6.670778 3.627464 4.541948 5.378175 3.675002 3.412687 3.310018 4.756429 2.448788 2.463493 4.525557 4.475990 1.393732 1.387845 2.396952 0.000000 6.660377 1.349096 5.008046 5.776438 3.620405 3.268191 3.385134 6.220919 2.443088 4.194490 4.449748 4.504195 2.778637 1.387947 2.367391 2.402766 0.000000 8.028285 2.357233 3.961103 4.538082 2.363644 4.306460 4.402883 5.404110 3.720597 3.716294 5.767233 5.812348 2.439075 2.415992 1.383822 2.801731 1.381019 0.000000 3.978396 3.292822 7.637247 8.304219 6.324479 1.217417 3.562446 7.916246 1.391025 5.655003 1.388708 2.782889 4.537390 2.416492 4.980649 3.307937 3.217286 4.470063 0.000000 3.979303 3.415024 7.004362 8.281849 6.351215 3.562247 1.217477 7.859717 1.390913 5.607760 2.782997 1.389011 4.499947 2.417572 4.989808 3.247069 3.285063 4.522758 2.466262 0.000000 10.346192 6.333563 2.367751 2.370250 2.471079 6.630461 6.473290 1.220219 6.121067 1.358203 8.165242 8.088956 2.420332 4.829241 2.815353 3.699195 5.014012 4.198178 6.882787 6.797590 0.000000 10.718789 5.876444 1.376938 1.343089 1.372788 6.910523 6.566826 2.393757 6.331010 2.447659 8.498543 8.351693 2.754884 4.922858 2.340073 4.131771 4.681822 3.557747 7.166481 6.987234 1.546282 0.000000 8.870314 6.441472 4.400803 4.780327 4.259621 5.660849 5.728585 2.792290 5.185295 1.479435 6.879095 6.888747 2.511821 4.302573 3.778139 2.920570 5.125799 4.940882 5.789995 5.819997 2.436240 3.826140 0.000000 1.667790 4.795597 9.270846 10.304713 8.331763 3.566655 3.566939 9.740942 2.758238 7.451046 1.385443 1.385584 6.403695 4.193845 6.945473 5.043393 5.024994 6.382612 2.448159 2.448604 8.735796 9.063029 7.396133 0.000000 2.983922 5.288794 10.061281 10.609163 8.661110 2.747594 5.475796 10.100964 3.695437 7.889861 1.476313 3.718029 6.887961 4.858459 7.356288 5.653258 5.540945 6.791656 2.442001 4.259155 9.146151 9.523791 7.790546 2.468773 0.000000 2.983533 5.466035 9.089977 10.571172 8.702339 5.476124 2.749014 9.995652 3.695676 7.806807 3.717516 1.476338 6.830431 4.860436 7.370419 5.571552 5.632674 6.872299 4.259147 2.443047 9.004983 9.249354 7.810572 2.468131 4.936697 0.000000 8.630433 6.600695 5.529267 5.505970 4.867881 5.104869 6.260049 3.672434 5.203097 2.444224 6.504562 6.988568 3.114980 4.484976 4.309173 3.252076 5.365992 5.319439 5.452684 6.064889 3.379242 4.692421 1.459623 7.222517 7.174577 8.073373 0.000000 8.612693 6.964336 6.560196 6.302100 5.613583 4.932847 6.900505 4.625820 5.515103 3.507878 6.431199 7.290321 3.964003 4.963873 5.033519 3.932377 5.838629 5.893085 5.458990 6.508473 4.377331 5.597835 2.661556 7.296667 6.860161 8.471856 1.201943 0.000000 6.362051 4.481282 5.198738 6.058434 4.576547 3.598644 3.422819 4.967473 2.638256 2.735408 4.402496 4.311320 2.165948 2.123842 3.392811 1.080257 3.369751 3.881401 3.374370 3.267410 4.081774 4.822535 2.609612 4.829638 5.500900 5.349458 2.847183 3.516307 0.000000 8.744460 2.619630 4.231640 4.636921 2.586594 5.047366 5.182550 5.988758 4.595059 4.578112 6.517711 6.584221 3.417025 3.401180 2.148659 3.883425 2.153023 1.081727 5.266536 5.340542 4.825359 3.884630 5.891107 7.136466 7.477036 7.598374 6.270481 6.809098 4.963119 0.000000 9.866350 7.430107 4.488357 4.748045 4.718593 6.736372 6.627388 2.319193 6.247321 2.078549 7.943784 7.875647 3.377093 5.342456 4.508217 3.957790 6.096318 5.773862 6.874978 6.811049 2.461365 3.986253 1.088656 8.422356 8.843663 8.717476 2.101583 3.205748 3.652571 6.655999 0.000000 8.207913 6.349429 4.747061 5.531109 4.810401 5.584821 5.036143 3.626514 4.768639 2.101852 6.450303 6.189414 2.751089 4.085537 4.116163 2.741022 5.090237 5.128517 5.489191 5.186275 3.189412 4.436134 1.091310 6.789160 7.462643 6.987164 2.111598 3.215197 2.150781 6.141675 1.753060 0.000000 2.878177 5.538117 10.761871 11.346869 9.326696 3.508603 5.926443 11.003693 4.323423 8.773369 2.107422 4.042822 7.686847 5.520154 8.026342 6.467807 6.027198 7.310336 3.165443 4.734775 10.002969 10.267643 8.767582 2.752014 1.088199 5.107912 8.200413 7.905736 6.405982 7.889821 9.833259 8.429456 0.000000 2.903814 6.228345 10.617813 11.178719 9.318289 3.469327 5.950945 10.428444 4.306871 8.251845 2.109338 4.064262 7.382036 5.499091 8.009883 6.108480 6.349351 7.581948 3.142748 4.748657 9.550607 10.077491 7.958828 2.770891 1.088496 5.142725 7.272990 6.889149 5.769866 8.341889 8.968460 7.572728 1.779520 0.000000 4.058835 5.146205 9.802063 10.136659 8.231209 2.237291 5.887656 9.706738 3.835934 7.572390 2.085355 4.443435 6.595941 4.748439 6.998342 5.485719 5.328979 6.463496 2.450636 4.701391 8.772417 9.136137 7.521214 3.348229 1.083919 5.779296 6.777459 6.353366 5.421681 7.113021 8.570617 7.343042 1.777684 1.778059 0.000000 4.058581 5.396519 8.453638 10.083056 8.289858 5.889810 2.239580 9.554567 3.837327 7.451442 4.444066 2.085827 6.513275 4.752251 7.019210 5.370075 5.460790 6.580650 4.702957 2.452458 8.571887 8.753916 7.538422 3.348292 5.780280 1.083827 7.993389 8.536515 5.209237 7.288947 8.386735 6.683912 6.012013 6.044475 6.528933 0.000000 2.884884 6.387342 9.682579 11.154824 9.369442 5.939958 3.499915 10.338086 4.311323 8.183506 4.057129 2.107934 7.338519 5.508449 8.033995 6.041149 6.438562 7.664874 4.742177 3.158131 9.425080 9.822685 7.993586 2.760643 5.132337 1.088299 8.203195 8.557522 5.632318 8.461784 8.855054 7.102525 5.370085 5.106617 6.038668 1.777497 0.000000 2.895303 5.699584 9.825899 11.299033 9.354177 5.936764 3.481184 10.896966 4.319028 8.689823 4.047710 2.108662 7.625841 5.514181 8.028763 6.388420 6.102664 7.374976 4.740067 3.152025 9.862448 9.996579 8.781582 2.760078 5.117048 1.088445 9.012501 9.368285 6.269836 7.994090 9.713042 7.998403 5.054636 5.396201 6.014819 1.777873 1.779594 0.000000 8.736619 7.436697 7.517993 7.105128 6.393175 5.022280 7.584168 5.553434 5.983871 4.510577 6.552884 7.706789 4.844539 5.574827 5.810820 4.714150 6.419764 6.546833 5.681914 7.052109 5.334178 6.482852 3.728298 7.524541 6.750392 8.946795 2.268688 1.066745 4.308639 7.418974 4.230534 4.239651 7.791750 6.712479 6.151880 9.124770 8.995694 9.797485 0.000000 C16H11F3N4O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.25580959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;4;9;10;11;12;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.015,.4218,.4851;.7847,-2.363,-1.6855;-4.6677,-1.6889,1.0296;-5.8399,-.8014,-.5809;-3.7403,-1.2269,-.9663;1.7602,.9254,-2.0273;1.6486,-1.5687,1.7702;-5.2573,1.314,.9415;1.6868,-.2882,-.1073;-3.0102,.9223,.6675;3.7113,.6465,-.8447;3.6459,-.6182,1.1447;-2.0139,.0858,.1058;.2832,-.5188,-.3017;-2.3984,-.9851,-.708;-.6524,.3068,.3058;-.1388,-1.5694,-1.1046;-1.4798,-1.8214,-1.3177;2.3526,.466,-1.068;2.2898,-.8801,.9975;-4.3291,.6105,.5776;-4.6237,-.7886,-.0113;-2.6357,2.2052,1.3019;4.3879,.1388,.2525;4.4518,1.4449,-1.8416;4.3169,-1.2044,2.3219;-2.1584,3.189,.3351;-1.7616,4.0016,-.4567;-.2937,1.1189,.9214;-1.8074,-2.644,-1.9391;-3.5204,2.5788,1.8146;-1.8808,2.0117,2.0659;5.2602,.8482,-2.2594;4.8606,2.3359,-1.3685;3.7604,1.7289,-2.6265;3.5781,-1.7558,2.8917;4.7391,-.4106,2.935;5.1088,-1.8761,1.9956;-1.4095,4.7231,-1.1591; 0.3586597 0.0866535 0.0814914 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= 690 RedAO= T EigKep= 1.30D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 5.93D-07 NBFU= 687 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= 704 704 704 704 704 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1834.41853517593 -1834.41853517615 -0.000000000216 -1834.41853518 2 1.828565525882e+03 -1.001907545569e+04 3.502147050175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773823575 LenY= 3773307333 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12113 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 740000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 6.11D-14 1.00D-09 XBig12= 3.89D+02 1.03D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.11D-14 1.00D-09 XBig12= 6.95D+01 1.04D+00. 117 vectors produced by pass 2 Test12= 6.11D-14 1.00D-09 XBig12= 6.22D-01 8.14D-02. 117 vectors produced by pass 3 Test12= 6.11D-14 1.00D-09 XBig12= 5.53D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 6.11D-14 1.00D-09 XBig12= 2.26D-05 4.21D-04. 112 vectors produced by pass 5 Test12= 6.11D-14 1.00D-09 XBig12= 5.13D-08 1.64D-05. 69 vectors produced by pass 6 Test12= 6.11D-14 1.00D-09 XBig12= 9.70D-11 6.59D-07. 3 vectors produced by pass 7 Test12= 6.11D-14 1.00D-09 XBig12= 1.34D-13 2.35D-08. 1 vectors produced by pass 8 Test12= 6.11D-14 1.00D-09 XBig12= 1.84D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 770 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 357.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 467.095 14.281 305.173 -4.478 -9.648 298.759 487.314 15.315 326.469 -5.569 -8.733 324.962 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT129739.600S 2023-03-15T17:55:54.000 -88.82071 -24.72992 -24.72061 -24.71643 -19.21533 -19.14041 -19.13376 -19.13372 -14.40629 -14.40604 -14.40472 -14.40471 -10.43082 -10.35106 -10.35096 -10.32586 -10.32455 -10.28923 -10.28116 -10.25905 -10.25035 -10.24925 -10.21381 -10.20770 -10.20655 -10.20651 -10.19106 -10.18005 -7.90881 -5.87279 -5.86808 -5.86312 -1.31084 -1.25615 -1.23987 -1.13523 -1.12270 -1.09350 -1.09187 -1.03003 -1.00027 -0.98573 -0.96277 -0.89775 -0.81512 -0.81371 -0.79244 -0.78718 -0.75933 -0.74761 -0.73961 -0.71819 -0.69275 -0.67100 -0.66546 -0.65483 -0.64055 -0.63299 -0.62628 -0.60691 -0.59458 -0.57612 -0.55517 -0.54843 -0.52596 -0.52235 -0.51528 -0.50811 -0.49863 -0.49621 -0.49137 -0.48905 -0.48667 -0.48145 -0.47600 -0.47568 -0.46991 -0.46463 -0.46178 -0.45921 -0.44649 -0.44090 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O N N N N 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 -0.384768 -0.123696 -0.116856 -0.104784 -0.121790 -0.312887 -0.312874 -0.390559 0.448989 0.390987 0.037173 0.033391 -0.003032 -1.224950 -0.142726 -0.116339 0.020541 0.115769 0.438105 0.520681 0.184210 0.212809 -1.304484 -0.331930 -0.178295 -0.179753 1.821608 -1.217677 0.210033 0.194000 0.256474 0.265451 0.204230 0.206604 0.189414 0.190459 0.206329 0.205675 0.214467 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S F F F O O O O N N N N C C C C C C C C C C C C C C C C -0.384768 -0.123696 -0.116856 -0.104784 -0.121790 -0.312887 -0.312874 -0.390559 0.448989 0.390987 0.037173 0.033391 -0.003032 -1.224950 -0.142726 0.093694 0.020541 0.309769 0.438105 0.520681 0.184210 0.212809 -0.782559 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295.7189 303.8029 325.8655 331.0173 345.1488 358.2127 378.3010 391.7423 401.5804 415.0272 419.5600 435.7479 443.0512 459.0745 465.5098 489.0041 498.3382 565.1964 578.5032 591.8930 616.2853 629.6983 667.8490 684.2478 694.7774 702.5027 712.5153 731.9285 738.1260 745.9247 752.3530 761.6784 761.9324 787.4921 830.8898 870.6448 886.7339 904.6081 947.4071 957.4603 962.0431 990.0793 1019.1934 1033.2605 1066.7775 1117.9223 1125.3231 1149.6655 1150.2374 1155.9852 1172.6112 1189.4472 1212.8845 1249.1073 1254.5896 1262.7979 1287.0015 1299.2298 1323.6057 1341.2465 1363.0124 1389.1976 1394.4725 1419.7688 1423.4019 1462.5309 1469.4066 1472.1131 1475.7360 1476.7966 1477.5215 1482.4780 1495.8684 1542.0909 1649.0192 1655.2963 1661.8721 1700.9205 1724.5904 2218.4208 3081.8195 3081.9673 3082.6252 3136.9568 3154.1920 3154.9112 3199.2736 3200.3521 3221.2413 3233.3089 3439.4970 7.4619 9.3901 8.5200 5.4839 7.2576 4.3222 3.8951 8.3375 12.1342 5.4686 7.9271 1.8341 1.1285 9.6944 7.6491 2.1881 9.0682 8.1327 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/trifludimoxazin/gaussian/ #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 trifludimoxazin CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 19 19 19 16 16 16 16 14 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 2 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 718 A 690 A 690 1110 718 105 105 2853.9697450242 39 39 39 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 -0.0452443789 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.310468 0.000000 10.902792 6.128243 0.000000 11.965415 6.895265 2.180740 0.000000 9.999498 4.720555 2.248814 2.176710 0.000000 4.966819 3.446963 7.582637 7.926845 6.001086 0.000000 4.967777 3.649523 6.360663 7.886307 6.053492 4.544614 0.000000 11.316741 7.545021 3.061448 2.670572 3.520967 7.629519 7.529094 0.000000 4.425864 2.758445 6.605619 7.559037 5.574240 2.272499 2.272941 7.203300 0.000000 9.040884 5.543535 3.113918 3.540723 2.796638 5.478871 5.396739 2.297391 4.911955 0.000000 2.669491 4.281149 8.897978 9.663895 7.684392 2.298469 3.999930 9.169044 2.348573 6.894987 0.000000 2.670076 4.386407 8.383014 9.643212 7.705979 4.000018 2.298654 9.112683 2.348313 6.848652 2.358317 0.000000 8.044834 4.127654 3.323544 3.987136 2.419315 4.415653 4.349861 3.567436 3.725628 1.416962 5.830517 5.797232 0.000000 5.861499 2.359516 5.258588 6.135988 4.139017 2.691626 2.694265 5.966733 1.435636 3.723240 3.661211 3.661904 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0.3586597 0.0866535 0.0814914 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= 690 RedAO= T EigKep= 1.30D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 5.93D-07 NBFU= 687 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= 704 704 704 704 704 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1834.41853517597 -1834.41853517586 0.000000000110 -1834.41853518 2 1.828565525849e+03 -1.001907545679e+04 3.502147051313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773823575 LenY= 3773307333 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.09651 1.11234 1.11426 1.12278 1.12970 1.13449 1.14059 1.14754 1.15139 1.15667 1.16601 1.16992 1.18653 1.18968 1.20008 1.20441 1.20930 1.21950 1.23209 1.23836 1.24597 1.25366 1.26498 1.26603 1.27730 1.29196 1.30272 1.31034 1.31505 1.32781 1.34593 1.35382 1.36031 1.36803 1.37591 1.39061 1.39957 1.41328 1.42294 1.42900 1.43094 1.44580 1.44649 1.44921 1.44997 1.46020 1.46340 1.46693 1.47320 1.47777 1.48474 1.48827 1.49201 1.49503 1.50126 1.50970 1.51886 1.52679 1.53356 1.54843 1.55265 1.55511 1.56111 1.56324 1.56808 1.57740 1.58642 1.59517 1.60342 1.61766 1.62199 1.62718 1.63898 1.64367 1.65280 1.66269 1.67518 1.68205 1.69302 1.69851 1.71029 1.72343 1.72992 1.73515 1.74297 1.74709 1.75177 1.76266 1.77542 1.78038 1.79037 1.79879 1.80279 1.80942 1.81293 1.83157 1.83856 1.84866 1.85770 1.87256 1.87498 1.89443 1.90487 1.91240 1.92414 1.93882 1.95377 1.96431 1.96866 1.97883 1.99187 2.00614 2.01580 2.02077 2.02803 2.03250 2.04169 2.04421 2.05294 2.05995 2.08337 2.09738 2.10789 2.11622 2.13192 2.13367 2.14621 2.15988 2.16130 2.16927 2.17721 2.19653 2.21143 2.23518 2.25297 2.26273 2.27608 2.29809 2.30604 2.32682 2.38763 2.39588 2.40113 2.43951 2.44995 2.45725 2.46034 2.46532 2.49327 2.50726 2.52977 2.53659 2.55097 2.55419 2.56447 2.57670 2.57869 2.59397 2.59759 2.60805 2.62041 2.64461 2.65047 2.65404 2.66398 2.67084 2.67169 2.68454 2.70107 2.71219 2.71748 2.72723 2.73344 2.73830 2.74889 2.75650 2.77688 2.78171 2.79048 2.80785 2.81116 2.82913 2.83985 2.85417 2.86981 2.87163 2.88468 2.88574 2.89402 2.89824 2.90429 2.91368 2.92649 2.93320 2.93977 2.94207 2.95498 2.97571 3.00858 3.01317 3.01848 3.03197 3.04401 3.05274 3.07126 3.07661 3.09199 3.13626 3.14557 3.17728 3.19959 3.26832 3.28446 3.31709 3.32799 3.33105 3.33879 3.35150 3.35597 3.35930 3.36054 3.42867 3.44519 3.45936 3.49959 3.51002 3.52047 3.52372 3.53751 3.55024 3.57158 3.59429 3.61541 3.62023 3.64717 3.66835 3.69730 3.72969 3.73899 3.74661 3.74896 3.75337 3.76055 3.76797 3.78154 3.80355 3.82836 3.84054 3.84364 3.85984 3.86864 3.90413 3.92598 3.92934 3.94000 3.95506 3.96327 3.96637 3.97110 4.00743 4.01797 4.06263 4.07279 4.11329 4.11912 4.15843 4.20205 4.21125 4.27370 4.64813 4.67336 4.69619 4.80901 4.84880 4.86598 4.88487 4.91770 4.93198 4.99960 5.04343 5.05641 5.07507 5.08425 5.11699 5.21193 5.21332 5.30456 5.37531 5.41094 5.75609 5.78419 5.78974 5.83233 6.33606 6.34513 6.36488 6.38996 6.41383 6.49224 6.56284 6.74511 6.78499 8.02503 17.33940 17.42287 17.58565 23.53073 23.56627 23.58141 23.67168 23.83667 23.84681 23.85706 23.90711 23.91614 23.93161 23.95393 23.95543 24.01779 24.08270 24.16329 25.13288 35.53572 35.54426 35.56308 35.59200 49.91798 50.00410 50.02692 50.04748 66.76777 66.80186 66.81332 189.20958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O N N N N 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 -0.384768 -0.123696 -0.116856 -0.104784 -0.121790 -0.312887 -0.312874 -0.390559 0.448989 0.390987 0.037173 0.033391 -0.003032 -1.224950 -0.142726 -0.116339 0.020541 0.115769 0.438105 0.520681 0.184210 0.212809 -1.304484 -0.331930 -0.178295 -0.179753 1.821608 -1.217677 0.210033 0.194000 0.256474 0.265451 0.204230 0.206604 0.189414 0.190459 0.206329 0.205675 0.214467 -0.00000 5.8670 2.2234 0.9375 6.3438 -218.5222 -162.0259 -164.0494 2.4360 2.8425 3.7887 -36.9897 19.5066 17.4831 2.4360 2.8425 3.7887 137.3320 0.8427 13.0860 -0.8262 -55.2438 -42.7626 -1.8088 1.7563 -29.1170 -23.2049 -15571.6692 -2173.9965 -1401.4620 137.9281 7.0304 108.5036 -81.9465 3.7837 30.2300 -2576.6412 -2226.8541 -580.8313 -118.8177 24.1474 2.0046 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2023-03-15T00:00:00.000 0 Wavefunction trifludimoxazin CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.4185352 RMSD=2.926e-10 Dipole=2.3164301,0.8463328,-0.3834964 Quadrupole=-27.4871259,16.3887179,11.098408,2.7337637,-0.9544412,-1.1973525 PG=C01 [X(C16H11F3N4O4S1)] 0 6.0806475935 0.705274715 0.1456446577 0 0.8400918304 -2.7523515617 0.7807799188 0 -4.643920761 -0.241527276 1.8655500394 0 -5.7742524877 -0.9171207691 0.1272886509 0 -3.6761222386 -1.4816553839 0.2584991154 0 1.8768571413 -0.9151059207 -1.9452422643 0 1.6604568857 0.4165474116 2.394502666 0 -5.1807815601 1.6060069977 -0.5158072581 0 1.7513153028 -0.2116498939 0.2119873407 0 -2.9364776901 1.1490293152 -0.3361485007 0 3.8032384966 -0.1792412799 -0.930096959 0 3.6836577607 0.5451533264 1.311021897 0 -1.9454532852 0.184543798 -0.0272475935 0 0.3473751835 -0.5109585171 0.2324169092 0 -2.3347223413 -1.1260963447 0.2688555902 0 -0.5838759605 0.4820163869 -0.0375548689 0 -0.0791732973 -1.8003175549 0.5187824171 0 -1.4205960289 -2.127579411 0.545201859 0 2.4454985835 -0.4686943097 -0.9657177873 0 2.3258730295 0.2622297127 1.3867040684 0 -4.2588185996 0.8784874596 -0.1846962121 0 -4.5674896067 -0.4682558268 0.5095598762 0 -2.5506790874 2.4569077476 -0.9100321788 0 4.4530417918 0.3426947785 0.1766053641 0 4.5735407878 -0.4358291408 -2.1630998129 0 4.3251976844 1.0784639861 2.5290448411 0 -2.0408646585 2.3412470632 -2.2728270382 0 -1.6173822157 2.2509909768 -3.3940686772 0 -0.221563582 1.4747791983 -0.2614025296 0 -1.7519426957 -3.1315305912 0.7741653609 0 -3.43722873 3.0884549783 -0.891343239 0 -1.811813682 2.9228576418 -0.2558716348 0 5.3784386519 -1.1368770429 -1.9513246918 0 4.9896349633 0.497757835 -2.5374062526 0 3.9000048352 -0.8600267948 -2.8988210082 0 3.5677838431 1.1640096612 3.2995556156 0 4.7507171846 2.0578946022 2.3191803427 0 5.1108019058 0.4000255015 2.856548907 0 -1.2415276414 2.1713065982 -4.3892216175 Gaussian 16 15-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H11F3N4O4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.25580959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;4;9;10;11;12;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0806,.7053,.1456;.8401,-2.7524,.7808;-4.6439,-.2415,1.8656;-5.7743,-.9171,.1273;-3.6761,-1.4817,.2585;1.8769,-.9151,-1.9452;1.6605,.4165,2.3945;-5.1808,1.606,-.5158;1.7513,-.2117,.212;-2.9365,1.149,-.3361;3.8032,-.1792,-.9301;3.6837,.5452,1.311;-1.9455,.1845,-.0272;.3474,-.511,.2324;-2.3347,-1.1261,.2689;-.5839,.482,-.0376;-.0792,-1.8003,.5188;-1.4206,-2.1276,.5452;2.4455,-.4687,-.9657;2.3259,.2622,1.3867;-4.2588,.8785,-.1847;-4.5675,-.4683,.5096;-2.5507,2.4569,-.91;4.453,.3427,.1766;4.5735,-.4358,-2.1631;4.3252,1.0785,2.529;-2.0409,2.3412,-2.2728;-1.6174,2.251,-3.3941;-.2216,1.4748,-.2614;-1.7519,-3.1315,.7742;-3.4372,3.0885,-.8913;-1.8118,2.9229,-.2559;5.3784,-1.1369,-1.9513;4.9896,.4978,-2.5374;3.9,-.86,-2.8988;3.5678,1.164,3.2996;4.7507,2.0579,2.3192;5.1108,.4,2.8565;-1.2415,2.1713,-4.3892; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/trifludimoxazin/gaussian/ #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 trifludimoxazin CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 19 19 19 16 16 16 16 14 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 2 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 718 A 690 A 690 1110 718 105 105 2853.9697450242 39 39 39 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 -0.0452443789 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.310468 0.000000 10.902792 6.128243 0.000000 11.965415 6.895265 2.180740 0.000000 9.999498 4.720555 2.248814 2.176710 0.000000 4.966819 3.446963 7.582637 7.926845 6.001086 0.000000 4.967777 3.649523 6.360663 7.886307 6.053492 4.544614 0.000000 11.316741 7.545021 3.061448 2.670572 3.520967 7.629519 7.529094 0.000000 4.425864 2.758445 6.605619 7.559037 5.574240 2.272499 2.272941 7.203300 0.000000 9.040884 5.543535 3.113918 3.540723 2.796638 5.478871 5.396739 2.297391 4.911955 0.000000 2.669491 4.281149 8.897978 9.663895 7.684392 2.298469 3.999930 9.169044 2.348573 6.894987 0.000000 2.670076 4.386407 8.383014 9.643212 7.705979 4.000018 2.298654 9.112683 2.348313 6.848652 2.358317 0.000000 8.044834 4.127654 3.323544 3.987136 2.419315 4.415653 4.349861 3.567436 3.725628 1.416962 5.830517 5.797232 0.000000 5.861499 2.359516 5.258588 6.135988 4.139017 2.691626 2.694265 5.966733 1.435636 3.723240 3.661211 3.661904 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0.3586597 0.0866535 0.0814914 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= 690 RedAO= T EigKep= 1.30D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 5.93D-07 NBFU= 687 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= 704 704 704 704 704 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1834.41853517598 -1834.41853517606 -0.000000000076 -1834.41853518 2 1.828565525849e+03 -1.001907545679e+04 3.502147051313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773823575 LenY= 3773307333 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 3.4285 361.63 0.0000 0.000 105 106 0.70391 -1834.29254122 2 Singlet-A 4.5440 272.85 0.0042 0.000 104 106 0.70266 3 Singlet-A 4.6219 268.25 0.0071 0.000 105 107 0.69158 4 Singlet-A 4.7722 259.80 0.1476 0.000 102 107 -0.16869 103 106 -0.13136 104 107 -0.22545 104 108 0.31057 105 107 0.12888 105 108 0.51723 5 Singlet-A 4.7942 258.61 0.1808 0.000 102 107 0.17497 104 107 0.36115 104 108 -0.32030 105 108 0.43296 105 109 -0.14840 6 Singlet-A 4.8849 253.81 0.0736 0.000 104 107 0.35458 104 108 0.23442 105 109 0.53842 7 Singlet-A 4.8879 253.66 0.1433 0.000 102 107 0.13759 103 106 -0.12748 104 107 -0.37170 104 108 -0.35565 105 108 0.15365 105 109 0.40186 8 Singlet-A 4.9412 250.92 0.4055 0.000 103 106 0.66077 104 107 -0.16527 9 Singlet-A 5.1883 238.97 0.0003 0.000 103 107 0.69272 10 Singlet-A 5.2461 236.33 0.0092 0.000 100 106 0.15543 102 106 0.66022 103 109 0.12482 PT58441.500S 2023-03-15T18:59:06.000 -88.82071 -24.72992 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2.21143 2.23518 2.25297 2.26273 2.27608 2.29809 2.30604 2.32682 2.38763 2.39588 2.40113 2.43951 2.44995 2.45725 2.46034 2.46532 2.49327 2.50726 2.52977 2.53659 2.55097 2.55419 2.56447 2.57670 2.57869 2.59397 2.59759 2.60805 2.62041 2.64461 2.65047 2.65404 2.66398 2.67084 2.67169 2.68454 2.70107 2.71219 2.71748 2.72723 2.73344 2.73830 2.74889 2.75650 2.77688 2.78171 2.79048 2.80785 2.81116 2.82913 2.83985 2.85417 2.86981 2.87163 2.88468 2.88574 2.89402 2.89824 2.90429 2.91368 2.92649 2.93320 2.93977 2.94207 2.95498 2.97571 3.00858 3.01317 3.01848 3.03197 3.04401 3.05274 3.07126 3.07661 3.09199 3.13626 3.14557 3.17728 3.19959 3.26832 3.28446 3.31709 3.32799 3.33105 3.33879 3.35150 3.35597 3.35930 3.36054 3.42867 3.44519 3.45936 3.49959 3.51002 3.52047 3.52372 3.53751 3.55024 3.57158 3.59429 3.61541 3.62023 3.64717 3.66835 3.69730 3.72969 3.73899 3.74661 3.74896 3.75337 3.76055 3.76797 3.78154 3.80355 3.82836 3.84054 3.84364 3.85984 3.86864 3.90413 3.92598 3.92934 3.94000 3.95506 3.96327 3.96637 3.97110 4.00743 4.01797 4.06263 4.07279 4.11329 4.11912 4.15843 4.20205 4.21125 4.27370 4.64813 4.67336 4.69619 4.80901 4.84880 4.86598 4.88487 4.91770 4.93198 4.99960 5.04343 5.05641 5.07507 5.08425 5.11699 5.21193 5.21332 5.30456 5.37531 5.41094 5.75609 5.78419 5.78974 5.83233 6.33606 6.34513 6.36488 6.38996 6.41383 6.49224 6.56284 6.74511 6.78499 8.02503 17.33940 17.42287 17.58565 23.53073 23.56627 23.58141 23.67168 23.83667 23.84681 23.85706 23.90711 23.91614 23.93161 23.95393 23.95543 24.01779 24.08270 24.16329 25.13288 35.53572 35.54426 35.56308 35.59200 49.91798 50.00410 50.02692 50.04748 66.76777 66.80186 66.81332 189.20958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O N N N N 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 -0.384768 -0.123696 -0.116856 -0.104784 -0.121790 -0.312887 -0.312874 -0.390559 0.448989 0.390987 0.037173 0.033391 -0.003032 -1.224950 -0.142726 -0.116339 0.020541 0.115769 0.438105 0.520681 0.184210 0.212809 -1.304484 -0.331930 -0.178295 -0.179753 1.821608 -1.217677 0.210033 0.194000 0.256474 0.265451 0.204230 0.206604 0.189414 0.190459 0.206329 0.205675 0.214467 -0.00000 5.8670 2.2234 0.9375 6.3438 -218.5222 -162.0259 -164.0494 2.4360 2.8425 3.7887 -36.9897 19.5066 17.4831 2.4360 2.8425 3.7887 137.3320 0.8427 13.0860 -0.8262 -55.2438 -42.7626 -1.8088 1.7563 -29.1170 -23.2049 -15571.6692 -2173.9965 -1401.4620 137.9281 7.0304 108.5036 -81.9465 3.7837 30.2300 -2576.6412 -2226.8541 -580.8313 -118.8177 24.1474 2.0046 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2023-03-15T00:00:00.000 0 Electronic spectrum trifludimoxazin CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.4185352 RMSD=3.212e-10 PG=C01 [X(C16H11F3N4O4S1)] 0 6.0806475935 0.705274715 0.1456446577 0 0.8400918304 -2.7523515617 0.7807799188 0 -4.643920761 -0.241527276 1.8655500394 0 -5.7742524877 -0.9171207691 0.1272886509 0 -3.6761222386 -1.4816553839 0.2584991154 0 1.8768571413 -0.9151059207 -1.9452422643 0 1.6604568857 0.4165474116 2.394502666 0 -5.1807815601 1.6060069977 -0.5158072581 0 1.7513153028 -0.2116498939 0.2119873407 0 -2.9364776901 1.1490293152 -0.3361485007 0 3.8032384966 -0.1792412799 -0.930096959 0 3.6836577607 0.5451533264 1.311021897 0 -1.9454532852 0.184543798 -0.0272475935 0 0.3473751835 -0.5109585171 0.2324169092 0 -2.3347223413 -1.1260963447 0.2688555902 0 -0.5838759605 0.4820163869 -0.0375548689 0 -0.0791732973 -1.8003175549 0.5187824171 0 -1.4205960289 -2.127579411 0.545201859 0 2.4454985835 -0.4686943097 -0.9657177873 0 2.3258730295 0.2622297127 1.3867040684 0 -4.2588185996 0.8784874596 -0.1846962121 0 -4.5674896067 -0.4682558268 0.5095598762 0 -2.5506790874 2.4569077476 -0.9100321788 0 4.4530417918 0.3426947785 0.1766053641 0 4.5735407878 -0.4358291408 -2.1630998129 0 4.3251976844 1.0784639861 2.5290448411 0 -2.0408646585 2.3412470632 -2.2728270382 0 -1.6173822157 2.2509909768 -3.3940686772 0 -0.221563582 1.4747791983 -0.2614025296 0 -1.7519426957 -3.1315305912 0.7741653609 0 -3.43722873 3.0884549783 -0.891343239 0 -1.811813682 2.9228576418 -0.2558716348 0 5.3784386519 -1.1368770429 -1.9513246918 0 4.9896349633 0.497757835 -2.5374062526 0 3.9000048352 -0.8600267948 -2.8988210082 0 3.5677838431 1.1640096612 3.2995556156 0 4.7507171846 2.0578946022 2.3191803427 0 5.1108019058 0.4000255015 2.856548907 0 -1.2415276414 2.1713065982 -4.3892216175 Gaussian 16 15-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H11F3N4O4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.25580959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;4;9;10;11;12;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0806,.7053,.1456;.8401,-2.7524,.7808;-4.6439,-.2415,1.8656;-5.7743,-.9171,.1273;-3.6761,-1.4817,.2585;1.8769,-.9151,-1.9452;1.6605,.4165,2.3945;-5.1808,1.606,-.5158;1.7513,-.2117,.212;-2.9365,1.149,-.3361;3.8032,-.1792,-.9301;3.6837,.5452,1.311;-1.9455,.1845,-.0272;.3474,-.511,.2324;-2.3347,-1.1261,.2689;-.5839,.482,-.0376;-.0792,-1.8003,.5188;-1.4206,-2.1276,.5452;2.4455,-.4687,-.9657;2.3259,.2622,1.3867;-4.2588,.8785,-.1847;-4.5675,-.4683,.5096;-2.5507,2.4569,-.91;4.453,.3427,.1766;4.5735,-.4358,-2.1631;4.3252,1.0785,2.529;-2.0409,2.3412,-2.2728;-1.6174,2.251,-3.3941;-.2216,1.4748,-.2614;-1.7519,-3.1315,.7742;-3.4372,3.0885,-.8913;-1.8118,2.9229,-.2559;5.3784,-1.1369,-1.9513;4.9896,.4978,-2.5374;3.9,-.86,-2.8988;3.5678,1.164,3.2996;4.7507,2.0579,2.3192;5.1108,.4,2.8565;-1.2415,2.1713,-4.3892; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/trifludimoxazin/gaussian/ #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 trifludimoxazin CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 19 19 19 16 16 16 16 14 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 2 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 1367 A 1199 A 1199 1759 1367 105 105 2853.9697450242 39 39 39 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 -0.0452443789 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.310468 0.000000 10.902792 6.128243 0.000000 11.965415 6.895265 2.180740 0.000000 9.999498 4.720555 2.248814 2.176710 0.000000 4.966819 3.446963 7.582637 7.926845 6.001086 0.000000 4.967777 3.649523 6.360663 7.886307 6.053492 4.544614 0.000000 11.316741 7.545021 3.061448 2.670572 3.520967 7.629519 7.529094 0.000000 4.425864 2.758445 6.605619 7.559037 5.574240 2.272499 2.272941 7.203300 0.000000 9.040884 5.543535 3.113918 3.540723 2.796638 5.478871 5.396739 2.297391 4.911955 0.000000 2.669491 4.281149 8.897978 9.663895 7.684392 2.298469 3.999930 9.169044 2.348573 6.894987 0.000000 2.670076 4.386407 8.383014 9.643212 7.705979 4.000018 2.298654 9.112683 2.348313 6.848652 2.358317 0.000000 8.044834 4.127654 3.323544 3.987136 2.419315 4.415653 4.349861 3.567436 3.725628 1.416962 5.830517 5.797232 0.000000 5.861499 2.359516 5.258588 6.135988 4.139017 2.691626 2.694265 5.966733 1.435636 3.723240 3.661211 3.661904 2.410023 0.000000 8.613220 3.603639 2.943517 3.448779 1.387762 4.762788 4.781170 4.022454 4.187499 2.429884 6.325234 6.332463 1.398923 2.751976 0.000000 6.670778 3.627464 4.541948 5.378175 3.675002 3.412687 3.310018 4.756429 2.448788 2.463493 4.525557 4.475990 1.393732 1.387845 2.396952 0.000000 6.660377 1.349096 5.008046 5.776438 3.620405 3.268191 3.385134 6.220919 2.443088 4.194490 4.449748 4.504195 2.778637 1.387947 2.367391 2.402766 0.000000 8.028285 2.357233 3.961103 4.538082 2.363644 4.306460 4.402883 5.404110 3.720597 3.716294 5.767233 5.812348 2.439075 2.415992 1.383822 2.801731 1.381019 0.000000 3.978396 3.292822 7.637247 8.304219 6.324479 1.217417 3.562446 7.916246 1.391025 5.655003 1.388708 2.782889 4.537390 2.416492 4.980649 3.307937 3.217286 4.470063 0.000000 3.979303 3.415024 7.004362 8.281849 6.351215 3.562247 1.217477 7.859717 1.390913 5.607760 2.782997 1.389011 4.499947 2.417572 4.989808 3.247069 3.285063 4.522758 2.466262 0.000000 10.346192 6.333563 2.367751 2.370250 2.471079 6.630461 6.473290 1.220219 6.121067 1.358203 8.165242 8.088956 2.420332 4.829241 2.815353 3.699195 5.014012 4.198178 6.882787 6.797590 0.000000 10.718789 5.876444 1.376938 1.343089 1.372788 6.910523 6.566826 2.393757 6.331010 2.447659 8.498543 8.351693 2.754884 4.922858 2.340073 4.131771 4.681822 3.557747 7.166481 6.987234 1.546282 0.000000 8.870314 6.441472 4.400803 4.780327 4.259621 5.660849 5.728585 2.792290 5.185295 1.479435 6.879095 6.888747 2.511821 4.302573 3.778139 2.920570 5.125799 4.940882 5.789995 5.819997 2.436240 3.826140 0.000000 1.667790 4.795597 9.270846 10.304713 8.331763 3.566655 3.566939 9.740942 2.758238 7.451046 1.385443 1.385584 6.403695 4.193845 6.945473 5.043393 5.024994 6.382612 2.448159 2.448604 8.735796 9.063029 7.396133 0.000000 2.983922 5.288794 10.061281 10.609163 8.661110 2.747594 5.475796 10.100964 3.695437 7.889861 1.476313 3.718029 6.887961 4.858459 7.356288 5.653258 5.540945 6.791656 2.442001 4.259155 9.146151 9.523791 7.790546 2.468773 0.000000 2.983533 5.466035 9.089977 10.571172 8.702339 5.476124 2.749014 9.995652 3.695676 7.806807 3.717516 1.476338 6.830431 4.860436 7.370419 5.571552 5.632674 6.872299 4.259147 2.443047 9.004983 9.249354 7.810572 2.468131 4.936697 0.000000 8.630433 6.600695 5.529267 5.505970 4.867881 5.104869 6.260049 3.672434 5.203097 2.444224 6.504562 6.988568 3.114980 4.484976 4.309173 3.252076 5.365992 5.319439 5.452684 6.064889 3.379242 4.692421 1.459623 7.222517 7.174577 8.073373 0.000000 8.612693 6.964336 6.560196 6.302100 5.613583 4.932847 6.900505 4.625820 5.515103 3.507878 6.431199 7.290321 3.964003 4.963873 5.033519 3.932377 5.838629 5.893085 5.458990 6.508473 4.377331 5.597835 2.661556 7.296667 6.860161 8.471856 1.201943 0.000000 6.362051 4.481282 5.198738 6.058434 4.576547 3.598644 3.422819 4.967473 2.638256 2.735408 4.402496 4.311320 2.165948 2.123842 3.392811 1.080257 3.369751 3.881401 3.374370 3.267410 4.081774 4.822535 2.609612 4.829638 5.500900 5.349458 2.847183 3.516307 0.000000 8.744460 2.619630 4.231640 4.636921 2.586594 5.047366 5.182550 5.988758 4.595059 4.578112 6.517711 6.584221 3.417025 3.401180 2.148659 3.883425 2.153023 1.081727 5.266536 5.340542 4.825359 3.884630 5.891107 7.136466 7.477036 7.598374 6.270481 6.809098 4.963119 0.000000 9.866350 7.430107 4.488357 4.748045 4.718593 6.736372 6.627388 2.319193 6.247321 2.078549 7.943784 7.875647 3.377093 5.342456 4.508217 3.957790 6.096318 5.773862 6.874978 6.811049 2.461365 3.986253 1.088656 8.422356 8.843663 8.717476 2.101583 3.205748 3.652571 6.655999 0.000000 8.207913 6.349429 4.747061 5.531109 4.810401 5.584821 5.036143 3.626514 4.768639 2.101852 6.450303 6.189414 2.751089 4.085537 4.116163 2.741022 5.090237 5.128517 5.489191 5.186275 3.189412 4.436134 1.091310 6.789160 7.462643 6.987164 2.111598 3.215197 2.150781 6.141675 1.753060 0.000000 2.878177 5.538117 10.761871 11.346869 9.326696 3.508603 5.926443 11.003693 4.323423 8.773369 2.107422 4.042822 7.686847 5.520154 8.026342 6.467807 6.027198 7.310336 3.165443 4.734775 10.002969 10.267643 8.767582 2.752014 1.088199 5.107912 8.200413 7.905736 6.405982 7.889821 9.833259 8.429456 0.000000 2.903814 6.228345 10.617813 11.178719 9.318289 3.469327 5.950945 10.428444 4.306871 8.251845 2.109338 4.064262 7.382036 5.499091 8.009883 6.108480 6.349351 7.581948 3.142748 4.748657 9.550607 10.077491 7.958828 2.770891 1.088496 5.142725 7.272990 6.889149 5.769866 8.341889 8.968460 7.572728 1.779520 0.000000 4.058835 5.146205 9.802063 10.136659 8.231209 2.237291 5.887656 9.706738 3.835934 7.572390 2.085355 4.443435 6.595941 4.748439 6.998342 5.485719 5.328979 6.463496 2.450636 4.701391 8.772417 9.136137 7.521214 3.348229 1.083919 5.779296 6.777459 6.353366 5.421681 7.113021 8.570617 7.343042 1.777684 1.778059 0.000000 4.058581 5.396519 8.453638 10.083056 8.289858 5.889810 2.239580 9.554567 3.837327 7.451442 4.444066 2.085827 6.513275 4.752251 7.019210 5.370075 5.460790 6.580650 4.702957 2.452458 8.571887 8.753916 7.538422 3.348292 5.780280 1.083827 7.993389 8.536515 5.209237 7.288947 8.386735 6.683912 6.012013 6.044475 6.528933 0.000000 2.884884 6.387342 9.682579 11.154824 9.369442 5.939958 3.499915 10.338086 4.311323 8.183506 4.057129 2.107934 7.338519 5.508449 8.033995 6.041149 6.438562 7.664874 4.742177 3.158131 9.425080 9.822685 7.993586 2.760643 5.132337 1.088299 8.203195 8.557522 5.632318 8.461784 8.855054 7.102525 5.370085 5.106617 6.038668 1.777497 0.000000 2.895303 5.699584 9.825899 11.299033 9.354177 5.936764 3.481184 10.896966 4.319028 8.689823 4.047710 2.108662 7.625841 5.514181 8.028763 6.388420 6.102664 7.374976 4.740067 3.152025 9.862448 9.996579 8.781582 2.760078 5.117048 1.088445 9.012501 9.368285 6.269836 7.994090 9.713042 7.998403 5.054636 5.396201 6.014819 1.777873 1.779594 0.000000 8.736619 7.436697 7.517993 7.105128 6.393175 5.022280 7.584168 5.553434 5.983871 4.510577 6.552884 7.706789 4.844539 5.574827 5.810820 4.714150 6.419764 6.546833 5.681914 7.052109 5.334178 6.482852 3.728298 7.524541 6.750392 8.946795 2.268688 1.066745 4.308639 7.418974 4.230534 4.239651 7.791750 6.712479 6.151880 9.124770 8.995694 9.797485 0.000000 C16H11F3N4O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.25580959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;4;9;10;11;12;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.015,.4218,.4851;.7847,-2.363,-1.6855;-4.6677,-1.6889,1.0296;-5.8399,-.8014,-.5809;-3.7403,-1.2269,-.9663;1.7602,.9254,-2.0273;1.6486,-1.5687,1.7702;-5.2573,1.314,.9415;1.6868,-.2882,-.1073;-3.0102,.9223,.6675;3.7113,.6465,-.8447;3.6459,-.6182,1.1447;-2.0139,.0858,.1058;.2832,-.5188,-.3017;-2.3984,-.9851,-.708;-.6524,.3068,.3058;-.1388,-1.5694,-1.1046;-1.4798,-1.8214,-1.3177;2.3526,.466,-1.068;2.2898,-.8801,.9975;-4.3291,.6105,.5776;-4.6237,-.7886,-.0113;-2.6357,2.2052,1.3019;4.3879,.1388,.2525;4.4518,1.4449,-1.8416;4.3169,-1.2044,2.3219;-2.1584,3.189,.3351;-1.7616,4.0016,-.4567;-.2937,1.1189,.9214;-1.8074,-2.644,-1.9391;-3.5204,2.5788,1.8146;-1.8808,2.0117,2.0659;5.2602,.8482,-2.2594;4.8606,2.3359,-1.3685;3.7604,1.7289,-2.6265;3.5781,-1.7558,2.8917;4.7391,-.4106,2.935;5.1088,-1.8761,1.9956;-1.4095,4.7231,-1.1591; 0.3586597 0.0866535 0.0814914 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= 1199 RedAO= T EigKep= 1.37D-06 NBF= 1199 NBsUse= 1193 1.00D-06 EigRej= 8.97D-07 NBFU= 1193 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= 1335 1335 1335 1335 1335 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1834.42194534272 -1834.52313801972 -0.101192676999 -1834.52280777250 0.000330247222 -1834.52387789009 -0.001070117587 -1834.52396201682 -0.000084126735 -1834.52396993405 -0.000007917224 -1834.52397144237 -0.000001508329 -1834.52397147888 -0.000000036508 -1834.52397149408 -0.000000015193 -1834.52397149441 -0.000000000336 -1834.52397149470 -0.000000000286 -1834.52397149 11 1.828033146558e+03 -1.001938572144e+04 3.502884258938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771102363 LenY= 3769232307 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.38362 1.39471 1.39814 1.40191 1.41121 1.41235 1.41832 1.42284 1.42428 1.43674 1.44026 1.44613 1.44969 1.45237 1.45909 1.46172 1.46665 1.46933 1.47358 1.48503 1.48707 1.49474 1.49754 1.50329 1.50560 1.51139 1.51579 1.52651 1.53367 1.54020 1.54452 1.55182 1.55323 1.55758 1.56549 1.56853 1.57562 1.57774 1.57913 1.57970 1.58960 1.59436 1.59486 1.59954 1.60620 1.61400 1.61860 1.62559 1.62648 1.64077 1.64806 1.65297 1.65907 1.66633 1.67109 1.68379 1.68915 1.69970 1.70138 1.70405 1.71140 1.72148 1.72433 1.73703 1.74017 1.75132 1.75660 1.76581 1.76829 1.77155 1.77528 1.78342 1.78617 1.78904 1.79360 1.79594 1.80463 1.81537 1.81852 1.81929 1.82831 1.83514 1.84202 1.85367 1.86066 1.86487 1.86766 1.86898 1.87247 1.87955 1.88940 1.89482 1.90595 1.91334 1.92376 1.93203 1.93441 1.93772 1.94652 1.95057 1.95590 1.96585 1.97046 1.97610 1.98125 1.99642 2.00313 2.00673 2.01346 2.02937 2.03308 2.04347 2.05009 2.05865 2.06759 2.07572 2.08117 2.08264 2.08750 2.09843 2.11292 2.11601 2.13048 2.14100 2.14663 2.15050 2.15538 2.15984 2.16846 2.18300 2.19026 2.20386 2.21264 2.22692 2.23877 2.24593 2.26361 2.27112 2.27262 2.28234 2.30542 2.31205 2.31318 2.33039 2.33513 2.34604 2.37053 2.37556 2.38584 2.38848 2.39897 2.40812 2.41468 2.42511 2.43282 2.44080 2.45789 2.46003 2.47185 2.47468 2.48139 2.49445 2.50260 2.51358 2.51856 2.53186 2.53837 2.54147 2.54682 2.58061 2.58313 2.59765 2.60968 2.64607 2.65441 2.67056 2.68235 2.68956 2.70009 2.70605 2.71163 2.72229 2.72889 2.73278 2.75028 2.75922 2.77771 2.77962 2.78652 2.79231 2.80239 2.80660 2.81009 2.81784 2.82888 2.83791 2.85349 2.85679 2.86525 2.87016 2.87490 2.88161 2.88746 2.90157 2.90841 2.91803 2.92263 2.92861 2.93373 2.93867 2.94253 2.94534 2.95056 2.95373 2.95857 2.96063 2.96368 2.97305 2.98141 2.98551 2.99316 2.99505 2.99676 3.00127 3.00692 3.01401 3.01616 3.04168 3.05148 3.05502 3.05641 3.06542 3.06968 3.07915 3.08671 3.09564 3.10797 3.11119 3.11399 3.12640 3.13087 3.14494 3.15100 3.16413 3.17193 3.18296 3.18656 3.19795 3.20350 3.21157 3.21586 3.22670 3.23951 3.24347 3.25243 3.25411 3.26253 3.26722 3.27324 3.27329 3.28737 3.29946 3.30624 3.31635 3.32766 3.32900 3.33918 3.34837 3.35297 3.36193 3.36321 3.37456 3.38870 3.39491 3.39911 3.40331 3.41501 3.42086 3.43400 3.44184 3.45301 3.47220 3.47939 3.48640 3.50240 3.50390 3.51913 3.52711 3.53427 3.53997 3.54365 3.55425 3.55996 3.57254 3.57615 3.58380 3.59805 3.60195 3.60235 3.62782 3.63383 3.64000 3.65273 3.65744 3.66895 3.67345 3.67745 3.69575 3.69722 3.70376 3.72653 3.74274 3.74765 3.75031 3.75892 3.76491 3.77346 3.79341 3.80293 3.82266 3.83057 3.83928 3.84763 3.85923 3.86148 3.88019 3.88753 3.89122 3.90962 3.91653 3.92153 3.93794 3.96525 3.96857 3.98102 4.00512 4.01891 4.02167 4.03525 4.05477 4.06106 4.06666 4.07749 4.09113 4.09184 4.09990 4.10587 4.11208 4.12963 4.13769 4.14829 4.16444 4.17664 4.18222 4.19200 4.20245 4.22273 4.23558 4.24489 4.26705 4.27825 4.28771 4.29025 4.29420 4.30723 4.31098 4.31727 4.33098 4.33931 4.34864 4.36125 4.36777 4.36991 4.37965 4.38416 4.39619 4.40200 4.42428 4.43005 4.43653 4.45158 4.45887 4.46234 4.46810 4.47024 4.47227 4.48186 4.50757 4.51414 4.51825 4.52369 4.53575 4.54970 4.56859 4.58024 4.60109 4.60304 4.62405 4.63419 4.64505 4.64610 4.65404 4.66490 4.68900 4.69339 4.69637 4.70828 4.72018 4.72793 4.73052 4.73266 4.73894 4.74138 4.75871 4.76449 4.77027 4.77943 4.78455 4.79217 4.80186 4.81434 4.81672 4.83100 4.83805 4.84941 4.86886 4.87892 4.90286 4.90826 4.91191 4.91518 4.92669 4.93985 4.94120 4.97085 4.98533 4.99949 5.02131 5.02389 5.02922 5.08560 5.09487 5.10528 5.11956 5.12472 5.13128 5.13674 5.15656 5.17250 5.17874 5.18985 5.20453 5.22987 5.25428 5.30657 5.31597 5.32548 5.33800 5.34964 5.37688 5.41274 5.42305 5.45456 5.46650 5.52375 5.55657 5.56246 5.57295 5.57462 5.59154 5.60242 5.62397 5.64020 5.65533 5.66713 5.67172 5.68294 5.70361 5.71630 5.73467 5.73666 5.76469 5.77331 5.78481 5.79944 5.83300 5.84638 5.86721 5.88042 5.89118 5.89620 5.92666 5.94231 5.96222 5.96673 5.97947 6.02028 6.04123 6.04782 6.12747 6.13397 6.18713 6.27265 6.27577 6.28570 6.33102 6.38728 6.39587 6.49790 6.51004 6.52646 6.54754 6.55064 6.55712 6.58301 6.59968 6.60628 6.62522 6.62956 6.63378 6.63996 6.66222 6.67086 6.72432 6.74999 6.75250 6.75812 6.76568 6.76731 6.78783 6.81826 6.85120 6.89327 6.91105 6.91758 6.92432 6.92630 6.93526 6.94092 7.00828 7.01199 7.03081 7.07662 7.12204 7.13161 7.13462 7.14499 7.17036 7.17274 7.21412 7.21752 7.22180 7.26717 7.27249 7.29194 7.31160 7.31287 7.31706 7.32131 7.32504 7.32808 7.33612 7.35412 7.36781 7.37715 7.38525 7.38904 7.39656 7.40292 7.40555 7.41736 7.42948 7.44812 7.45801 7.47212 7.48556 7.51308 7.54957 7.57568 7.58257 7.60563 7.60946 7.61702 7.62845 7.66176 7.67053 7.67720 7.70489 7.72443 7.75263 7.77213 7.78106 7.79684 7.83670 7.84655 7.90056 7.91341 7.91852 7.93916 7.95885 7.96679 8.03039 8.05308 8.07632 8.08776 8.11111 8.11727 8.15590 8.17156 8.21694 8.22802 8.23782 8.25532 8.28206 8.29950 8.33696 8.38097 8.38947 8.41761 8.46541 8.52492 8.56178 8.59605 8.74843 8.79817 8.93545 8.94427 9.09559 9.38254 10.44853 10.49164 10.51382 10.54004 10.56352 10.60867 10.63788 10.65081 10.74987 10.86382 10.87110 10.89612 11.13766 11.14159 11.31873 11.34644 11.40647 11.41218 11.50374 11.73218 14.38506 14.39038 14.40731 14.41111 14.43439 14.47391 14.48112 14.48610 14.57149 14.65818 14.66398 14.66887 14.81882 14.86647 14.88753 15.00665 15.06195 15.09327 15.09662 15.13870 17.45276 17.74023 18.02305 19.29467 19.32294 19.34259 19.35244 19.36859 19.37407 19.38085 19.39181 19.42661 19.44720 19.45474 19.49979 19.69362 19.76218 19.83165 24.00972 24.19220 24.36695 24.37938 24.38996 24.66898 24.68512 24.98534 25.02827 25.12091 25.19073 25.26738 25.39327 25.45148 25.82235 27.03526 36.08795 36.11320 36.13916 36.23170 50.25297 50.44076 50.48563 50.48779 67.00635 67.04453 67.05369 189.73285 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O N N N N 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 -0.390523 -0.547544 -0.519077 -0.503823 -0.897097 -0.818573 -0.826686 -0.860922 -0.355304 -0.802516 -0.592705 -0.604904 -0.313461 0.306480 0.180071 -0.298220 0.405898 0.246032 1.461675 1.549625 0.753288 1.551917 -0.365050 0.688593 -0.286139 -0.279926 0.256562 -0.335968 0.212113 0.181889 0.205411 0.226756 0.180329 0.178988 0.194872 0.194959 0.180393 0.179250 0.263336 -0.00000 5.7593 2.0531 0.8624 6.1748 -216.7647 -161.2797 -163.2570 2.7427 2.9560 3.8484 -36.3309 19.1541 17.1768 2.7427 2.9560 3.8484 132.2504 -0.9976 12.4811 -1.2460 -57.3238 -43.7050 -3.0376 1.0016 -29.1117 -22.1231 -15458.2988 -2169.0918 -1397.2481 150.4398 16.1759 109.4768 -80.8576 3.0272 31.2086 -2565.2129 -2218.0178 -579.1444 -116.0419 22.6898 3.4157 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2023-03-15T00:00:00.000 0 Single Point trifludimoxazin CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.5239715 RMSD=6.742e-09 Dipole=2.2734244,0.7807351,-0.3517955 Quadrupole=-26.9927919,16.1914157,10.8013762,2.9452337,-1.057632,-1.1839061 PG=C01 [X(C16H11F3N4O4S1)] 0 6.0806475935 0.705274715 0.1456446577 0 0.8400918304 -2.7523515617 0.7807799188 0 -4.643920761 -0.241527276 1.8655500394 0 -5.7742524877 -0.9171207691 0.1272886509 0 -3.6761222386 -1.4816553839 0.2584991154 0 1.8768571413 -0.9151059207 -1.9452422643 0 1.6604568857 0.4165474116 2.394502666 0 -5.1807815601 1.6060069977 -0.5158072581 0 1.7513153028 -0.2116498939 0.2119873407 0 -2.9364776901 1.1490293152 -0.3361485007 0 3.8032384966 -0.1792412799 -0.930096959 0 3.6836577607 0.5451533264 1.311021897 0 -1.9454532852 0.184543798 -0.0272475935 0 0.3473751835 -0.5109585171 0.2324169092 0 -2.3347223413 -1.1260963447 0.2688555902 0 -0.5838759605 0.4820163869 -0.0375548689 0 -0.0791732973 -1.8003175549 0.5187824171 0 -1.4205960289 -2.127579411 0.545201859 0 2.4454985835 -0.4686943097 -0.9657177873 0 2.3258730295 0.2622297127 1.3867040684 0 -4.2588185996 0.8784874596 -0.1846962121 0 -4.5674896067 -0.4682558268 0.5095598762 0 -2.5506790874 2.4569077476 -0.9100321788 0 4.4530417918 0.3426947785 0.1766053641 0 4.5735407878 -0.4358291408 -2.1630998129 0 4.3251976844 1.0784639861 2.5290448411 0 -2.0408646585 2.3412470632 -2.2728270382 0 -1.6173822157 2.2509909768 -3.3940686772 0 -0.221563582 1.4747791983 -0.2614025296 0 -1.7519426957 -3.1315305912 0.7741653609 0 -3.43722873 3.0884549783 -0.891343239 0 -1.811813682 2.9228576418 -0.2558716348 0 5.3784386519 -1.1368770429 -1.9513246918 0 4.9896349633 0.497757835 -2.5374062526 0 3.9000048352 -0.8600267948 -2.8988210082 0 3.5677838431 1.1640096612 3.2995556156 0 4.7507171846 2.0578946022 2.3191803427 0 5.1108019058 0.4000255015 2.856548907 0 -1.2415276414 2.1713065982 -4.3892216175