Gaussian 16 GINC-VELLON APULGAR Optimization fluxapyroxad CONF4 octanol EM64L-G16RevC.01 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 97 97 666 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C18H12F5N3O)] C1[X(C18H12F5N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 369.2041159999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3329,1.7414,-.2175;.7586,1.1613,1.8406;-2.6313,1.8397,-2.6827;-2.9853,2.1673,1.9545;-3.2084,3.2808,-.4849;2.6894,-2.526,.0486;.723,-1.3866,-.0652;4.5732,1.1022,-.2127;3.5987,1.9074,.1834;-1.5799,-2.0439,.0202;-.2237,-2.4136,.0354;2.8254,-.1996,-.0103;-1.9944,-.624,-.1152;2.5312,1.148,.3089;2.0775,-1.4715,-.0017;4.1679,-.1639,-.3337;-2.5627,-3.0168,.1436;.1041,-3.7651,.1656;-2.287,.1224,1.0216;-2.1043,-.0477,-1.3775;-2.2338,-4.3563,.2783;1.285,1.8069,.7661;-.8971,-4.7173,.2863;5.9042,1.6173,-.4484;-2.5133,1.2648,-1.4858;-2.6959,1.4313,.8814;-2.8144,2.0155,-.3653;.3358,-.4716,-.2357;4.8376,-.9503,-.6428;-3.6019,-2.7129,.1327;1.1314,-4.086,.1734;-2.2011,-.3093,2.0099;-1.8805,-.6145,-2.2719;1.4449,2.8551,1.0187;-3.0111,-5.1025,.3734;-.6158,-5.7576,.3867;6.6143,1.1604,.2375;6.2115,1.4162,-1.4723;5.89,2.69,-.2849; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4115463/Gau-18129.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4115463/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 fluxapyroxad CONF4 octanol 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 19 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -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 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 26 22 22 25 26 27 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 22 29 21 30 23 31 26 32 25 33 23 35 34 36 37 38 39 27 27 1.3705 1.3596 1.333 1.3331 1.3307 1.2202 1.4004 1.3586 1.0081 1.3247 1.3349 1.4466 1.316 1.4058 1.4853 1.3884 1.3968 1.4157 1.4756 1.3813 1.391 1.392 1.4819 1.0781 1.3859 1.0828 1.3869 1.0764 1.3784 1.0819 1.379 1.0823 1.3846 1.0817 1.09 1.0823 1.0879 1.0877 1.0852 1.3819 1.3818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 23 13 13 26 13 13 25 17 17 23 1 1 1 2 2 14 18 18 21 8 8 8 37 37 38 3 3 20 4 4 19 5 5 25 7 7 7 8 8 8 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 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 22 22 7 12 12 12 29 29 21 30 30 23 31 31 26 32 32 25 33 33 23 35 35 2 14 34 14 34 34 21 36 36 37 38 39 38 39 39 20 27 27 19 27 27 25 26 26 128.6679 114.7148 116.5875 112.348 120.6094 127.0376 105.9323 121.4407 119.8437 118.7139 117.2942 123.8907 118.8098 135.5473 103.3087 121.0787 119.8133 120.0324 120.1501 111.0488 117.0629 131.875 123.7719 119.4054 116.8193 107.3572 121.9494 130.6915 121.1926 118.8027 120.0047 120.2007 120.8738 118.9254 119.2651 121.04 119.6947 119.255 121.0788 119.665 118.7976 120.3127 120.8896 105.9952 109.9695 108.3043 111.0001 109.287 112.0685 121.1539 118.7111 120.135 110.3849 110.3314 108.382 109.3602 109.1897 109.1649 120.4814 118.3258 121.1925 120.4524 118.3104 121.2371 120.5379 120.5637 118.8982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 17 17 35 35 3 3 20 20 4 4 19 19 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 25 25 25 25 23 23 23 23 27 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 37 38 39 37 38 39 12 22 7 18 7 18 19 20 19 20 21 30 21 30 23 31 23 31 9 22 9 22 6 7 6 7 8 29 8 29 26 32 26 32 25 33 25 33 1 2 34 1 2 34 23 35 23 35 21 36 21 36 4 27 4 27 3 27 3 27 18 36 18 36 5 26 5 26 5 25 5 25 176.0751 -3.0708 -6.0017 174.8524 6.3841 -174.2869 -171.5063 7.8228 -0.672 -179.9157 0.748 -179.7136 179.9325 -0.529 117.2589 -121.7544 -2.2787 -61.8648 59.1219 178.5976 0.3304 179.159 0.7961 179.987 -178.7194 0.4715 -95.8843 84.8592 83.6365 -95.62 -0.2089 179.8182 -179.7376 0.2895 178.7047 -1.3484 -0.4291 179.5178 177.0351 -1.564 0.1008 -178.4982 -158.3314 22.3088 18.1846 -161.1751 -0.4906 -179.9741 -177.9841 2.5324 -178.7314 1.0901 0.5243 -179.6543 178.856 -0.7404 -0.398 -179.9944 116.0245 -127.0052 -4.4986 -65.4437 51.5265 174.0331 -0.1032 179.9973 179.8695 -0.0301 0.1214 -179.9488 -179.8265 0.1033 179.8464 -0.2895 0.0226 179.8866 -179.7719 0.0323 -0.1697 179.6346 0.1482 -179.7806 -179.9529 0.1183 -0.1652 -179.9903 -179.9736 0.2013 -0.029 179.7961 -179.8959 -0.0708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 693 A 666 A 1068 693 2546.1360507268 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= 666 RedAO= T EigKep= 1.11D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 6.67D-07 NBFU= 662 Berny optimization. local minimum Step number 35 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00300 0.00595 0.00762 0.01104 0.01401 0.01540 0.01650 0.01706 0.01865 0.02050 0.02117 0.02206 0.02226 0.02246 0.02267 0.02276 0.02278 0.02285 0.02298 0.02308 0.02330 0.02345 0.02363 0.02367 0.02404 0.02437 0.02728 0.03139 0.04150 0.04567 0.05675 0.07765 0.07866 0.08006 0.10978 0.15471 0.15695 0.15894 0.15980 0.15999 0.16005 0.16022 0.16028 0.16083 0.16456 0.16663 0.18557 0.21997 0.22169 0.22370 0.23091 0.23418 0.23545 0.23746 0.24296 0.24465 0.24637 0.24857 0.24968 0.25002 0.25008 0.25080 0.25293 0.25855 0.26275 0.27107 0.30603 0.32906 0.34623 0.34699 0.34968 0.35074 0.35444 0.35662 0.35675 0.35726 0.35761 0.35774 0.35798 0.36223 0.36580 0.38192 0.39038 0.40491 0.43015 0.43532 0.44174 0.44540 0.45401 0.46157 0.46628 0.47299 0.47522 0.47531 0.47873 0.48038 0.48814 0.48936 0.49757 0.50393 0.52407 0.53981 0.54593 0.57128 0.58592 0.58798 0.59174 0.61700 0.83906 0.94046 -2.10466750e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.63432 2.60977 2.55213 2.55216 2.53966 2.33087 2.67607 2.57945 1.90967 2.54259 2.54208 2.75446 2.51563 2.66505 2.81319 2.64550 2.64223 2.68985 2.79657 2.62452 2.64564 2.64923 2.81017 2.03711 2.62949 2.04906 2.62867 2.04279 2.61353 2.04611 2.61031 2.04576 2.63510 2.04852 2.05778 2.04892 2.06113 2.05719 2.06098 2.62394 2.62202 2.20660 2.01307 2.04320 1.95829 2.09438 2.23052 1.84104 2.12256 2.07138 2.08924 2.07503 2.11097 2.09545 2.34523 1.80747 2.13043 2.09500 2.10268 2.08550 1.94097 2.03944 2.30227 2.14958 2.10454 2.02894 1.87696 2.13363 2.27258 2.11502 2.07327 2.09461 2.09785 2.08417 2.10105 2.08572 2.11925 2.07805 2.08603 2.12093 2.07623 2.08678 2.09415 2.10225 1.83220 1.93529 1.88338 1.94093 1.89860 1.96756 2.09953 2.08402 2.09955 1.91121 1.89310 1.91188 1.91598 1.91591 1.91559 2.09992 2.06198 2.12127 2.09974 2.06201 2.12139 2.10802 2.10874 2.06642 -2.46289 0.74178 0.45579 -2.62273 -0.01437 3.11067 -2.92965 0.19538 -0.00908 3.13241 0.00923 -3.13910 -3.13226 0.00260 1.04896 3.13960 -1.05303 -2.09274 -0.00210 2.08845 0.00539 3.11708 0.07655 -3.12754 -3.06095 0.01814 -2.17336 0.97226 0.96411 -2.17346 -0.02752 3.14009 3.11808 0.00251 3.08223 -0.04317 0.00444 -3.12096 3.13020 0.02446 -0.00008 -3.10582 -2.86265 0.29504 0.26596 -2.85953 -0.00532 -3.13945 -3.13737 0.01168 3.14053 0.01829 -0.00504 -3.12728 -3.13742 0.00681 0.00817 -3.13078 2.09946 -2.15204 -0.01435 -1.07960 0.95208 3.08977 0.01405 -3.12483 3.12930 -0.00957 -0.01834 3.13821 3.10690 -0.01974 -3.13273 -0.00163 -0.01003 3.12106 3.14103 -0.00475 -0.00313 3.13427 0.00921 3.13570 -3.13512 -0.00862 -0.00811 3.13566 3.13758 -0.00184 -0.00303 3.13639 -3.13434 0.00508 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00014 0.00007 -0.00006 -0.00005 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00005 -0.00004 -0.00005 -0.00015 -0.00008 -0.00003 0.00002 -0.00005 -0.00000 -0.00008 -0.00004 -0.00006 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00000 -0.00002 0.00003 -0.00006 0.00012 0.00003 -0.00005 -0.00005 -0.00015 -0.00015 -0.00003 -0.00005 0.00005 0.00003 0.00003 0.00002 -0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00006 0.00007 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00005 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00018 0.00013 0.00012 0.00007 -0.00007 -0.00007 -0.00001 -0.00001 0.00012 0.00008 -0.00006 -0.00005 -0.00001 -0.00000 0.00027 0.00028 0.00028 0.00022 0.00024 0.00024 -0.00014 -0.00008 -0.00003 0.00002 -0.00005 -0.00000 -0.00012 -0.00008 -0.00009 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00002 -0.00005 0.00011 0.00004 -0.00010 -0.00010 -0.00020 -0.00020 -0.00003 -0.00004 0.00004 0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00007 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 2.63432 2.60979 2.55213 2.55216 2.53966 2.33087 2.67607 2.57945 1.90967 2.54259 2.54208 2.75447 2.51563 2.66504 2.81319 2.64550 2.64223 2.68985 2.79657 2.62451 2.64564 2.64923 2.81017 2.03712 2.62948 2.04906 2.62866 2.04280 2.61353 2.04611 2.61031 2.04576 2.63511 2.04852 2.05778 2.04892 2.06112 2.05719 2.06097 2.62394 2.62202 2.20655 2.01308 2.04323 1.95829 2.09439 2.23051 1.84103 2.12255 2.07138 2.08925 2.07504 2.11096 2.09546 2.34523 1.80748 2.13042 2.09500 2.10268 2.08550 1.94098 2.03944 2.30227 2.14957 2.10454 2.02896 1.87695 2.13363 2.27258 2.11501 2.07327 2.09461 2.09785 2.08417 2.10106 2.08572 2.11925 2.07805 2.08603 2.12093 2.07623 2.08679 2.09415 2.10225 1.83220 1.93528 1.88337 1.94094 1.89859 1.96757 2.09952 2.08402 2.09955 1.91123 1.89312 1.91186 1.91598 1.91590 1.91559 2.09992 2.06198 2.12127 2.09974 2.06201 2.12139 2.10802 2.10874 2.06642 -2.46271 0.74190 0.45590 -2.62267 -0.01444 3.11060 -2.92967 0.19537 -0.00896 3.13250 0.00917 -3.13914 -3.13227 0.00260 1.04923 3.13988 -1.05274 -2.09252 -0.00187 2.08869 0.00525 3.11699 0.07652 -3.12752 -3.06100 0.01814 -2.17347 0.97217 0.96401 -2.17353 -0.02751 3.14010 3.11807 0.00250 3.08227 -0.04314 0.00443 -3.12098 3.13022 0.02441 0.00002 -3.10578 -2.86275 0.29494 0.26577 -2.85973 -0.00535 -3.13949 -3.13733 0.01172 3.14057 0.01832 -0.00504 -3.12729 -3.13745 0.00679 0.00817 -3.13077 2.09944 -2.15205 -0.01436 -1.07954 0.95214 3.08984 0.01403 -3.12483 3.12929 -0.00957 -0.01834 3.13821 3.10691 -0.01973 -3.13274 -0.00164 -0.01003 3.12107 3.14104 -0.00476 -0.00313 3.13426 0.00921 3.13572 -3.13512 -0.00862 -0.00811 3.13564 3.13760 -0.00183 -0.00303 3.13640 -3.13435 0.00508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000663 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.553490e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 26 22 22 25 26 27 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 22 29 21 30 23 31 26 32 25 33 23 35 34 36 37 38 39 27 27 1.394 1.381 1.3505 1.3505 1.3439 1.2334 1.4161 1.365 1.0106 1.3455 1.3452 1.4576 1.3312 1.4103 1.4887 1.3999 1.3982 1.4234 1.4799 1.3888 1.4 1.4019 1.4871 1.078 1.3915 1.0843 1.391 1.081 1.383 1.0828 1.3813 1.0826 1.3944 1.084 1.0889 1.0842 1.0907 1.0886 1.0906 1.3885 1.3875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 23 13 13 26 13 13 25 17 17 23 1 1 1 2 2 14 18 18 21 8 8 8 37 37 38 3 3 20 4 4 19 5 5 25 7 7 7 8 8 8 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 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 22 22 7 12 12 12 29 29 21 30 30 23 31 31 26 32 32 25 33 33 23 35 35 2 14 34 14 34 34 21 36 36 37 38 39 38 39 39 20 27 27 19 27 27 25 26 26 126.4288 115.3406 117.0668 112.2016 119.999 127.7994 105.4838 121.6138 118.6813 119.7045 118.8907 120.9497 120.0607 134.3717 103.5607 122.0646 120.0345 120.4745 119.4906 111.2096 116.8512 131.9105 123.1621 120.5814 116.2496 107.5416 122.2479 130.2091 121.1815 118.7896 120.0121 120.1979 119.4143 120.3813 119.5032 121.4241 119.0636 119.5205 121.5204 118.959 119.5638 119.986 120.45 104.9771 110.8837 107.9097 111.2073 108.7817 112.733 120.2939 119.4053 120.2951 109.5043 108.4665 109.5425 109.7777 109.7735 109.7555 120.3168 118.1428 121.54 120.306 118.1445 121.5468 120.7809 120.8218 118.3972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 17 17 35 35 3 3 20 20 4 4 19 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 25 25 25 25 23 23 23 23 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 37 38 39 37 38 39 12 22 7 18 7 18 19 20 19 20 21 30 21 30 23 31 23 31 9 22 9 22 6 7 6 7 8 29 8 29 26 32 26 32 25 33 25 33 1 2 34 1 2 34 23 35 23 35 21 36 21 36 4 27 4 27 3 27 3 27 18 36 18 36 5 26 5 26 5 25 5 -141.1132 42.5007 26.1146 -150.2715 -0.8232 178.2282 -167.8569 11.1945 -0.5205 179.4741 0.5289 -179.857 -179.4651 0.149 60.1011 179.8858 -60.3339 -119.9053 -0.1206 119.6596 0.309 178.5953 4.3862 -179.1947 -175.3796 1.0395 -124.5241 55.7062 55.2393 -124.5303 -1.5768 179.9141 178.6529 0.1437 176.5986 -2.4734 0.2544 -178.8176 179.347 1.4017 -0.0048 -177.9502 -164.018 16.9045 15.2385 -163.8391 -0.3046 -179.8773 -179.7579 0.6694 179.9391 1.0481 -0.2889 -179.18 -179.7611 0.3901 0.468 -179.3808 120.2902 -123.303 -0.8223 -61.8568 54.55 177.0306 0.8047 -179.0396 179.2959 -0.5485 -1.051 179.8062 178.012 -1.1308 -179.492 -0.0935 -0.5746 178.8238 179.9679 -0.2721 -0.1795 179.5805 0.5275 179.6626 -179.6289 -0.4938 -0.4649 179.6598 179.77 -0.1053 -0.1735 179.7018 -179.5845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0425866399 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2041159999997 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11.689490 10.656501 1.784357 1.782459 0.000000 C18H12F5N3O 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 0 369.2041159999997 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0.2211065 0.1517265 0.1093061 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= 686 686 686 686 686 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= 666 RedAO= T EigKep= 1.74D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 8.86D-07 NBFU= 662 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= 689 689 689 689 689 MxSgAt= 39 MxSgA2= 39. 1 1.73973219e+00 1.95581564e-01 4.99783052e-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 9 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011059431 -0.000236627 -0.009241965 -0.006875170 -0.006362905 0.012066036 -0.001150616 0.006268687 -0.012387538 -0.002763723 0.007991799 0.010990738 -0.003342415 0.011780750 -0.001094920 0.009371341 -0.017646616 0.001397471 -0.001422324 0.003303802 -0.000734088 0.012573938 -0.000982877 -0.003479617 -0.000735874 0.019472834 0.003980963 -0.001801584 0.001538918 -0.000207468 -0.001673339 -0.002332155 0.000016516 -0.002736886 -0.002884984 -0.000417153 0.000466208 -0.001622437 -0.000214610 -0.010567026 -0.003317823 0.002833257 -0.002338083 0.012321298 -0.000842568 0.004267627 -0.009908458 -0.003315846 -0.005077133 0.000589451 0.000034534 0.004498984 -0.003638475 0.000228333 -0.000747097 -0.001595061 0.004126221 0.000504900 -0.002018978 -0.003789304 -0.003201788 -0.003154986 0.000411375 0.012901551 0.007139319 -0.002294667 0.001345115 -0.005072537 0.000496365 0.007277304 0.003012957 -0.001356045 0.001222783 -0.005266319 0.006009891 0.001854566 -0.006170374 -0.004647876 0.000823076 -0.004327993 0.000232440 -0.000643797 0.003047292 0.000650551 -0.000513237 -0.000493263 0.000162086 -0.001050155 0.000763926 -0.000044101 0.001264970 0.001818123 -0.000059918 0.000106501 0.000693922 0.000789055 0.000083034 0.000479102 -0.000916927 -0.000564614 0.000194146 0.000491679 -0.001112700 -0.001191718 0.000108779 0.000471964 -0.001601365 0.000162121 0.001003247 -0.001471002 0.001741692 0.000040120 -0.000901309 -0.002294897 -0.000700233 0.001781940 0.000409406 0.019472834 0.005090374 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1432.28560244322 -1432.28560520881 -0.000002765586 -1432.28560521525 -0.000000006437 -1432.28560524298 -0.000000027736 -1432.28560524347 -0.000000000490 -1432.28560524377 -0.000000000295 -1432.28560524383 -0.000000000066 -1432.28560524380 0.000000000032 -1432.28560524 8 1.427057584768e+03 -8.370365965564e+03 3.006780464279e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323647452 LenY= 11323166510 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) PT145001.500S Tue Sep 6 06:46:43 2022 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 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.020696 -0.075426 -0.172513 -0.149830 -0.190293 -0.418860 -0.142463 0.180074 -0.255457 0.492397 0.533757 0.519524 1.236615 -0.230959 -0.038489 0.000608 -0.277113 -0.106774 -0.521841 -0.747029 -0.404760 -0.504572 -0.386496 -0.338464 -0.114757 -0.360387 0.169889 0.324417 0.179572 0.148380 0.180006 0.172311 0.169419 0.244086 0.158396 0.158965 0.195946 0.193765 0.199054 -0.00000 -24.71995 -24.71384 -24.71367 -24.70458 -24.70172 -19.10569 -14.41728 -14.35867 -14.35859 -10.35236 -10.29937 -10.28616 -10.28530 -10.28511 -10.23149 -10.22944 -10.22811 -10.21415 -10.21259 -10.20044 -10.19983 -10.19820 -10.19818 -10.18303 -10.18066 -10.18003 -10.17787 -1.26758 -1.26562 -1.25239 -1.24603 -1.21043 -1.08266 -1.05689 -0.95542 -0.89891 -0.87651 -0.86339 -0.81927 -0.80262 -0.78015 -0.76309 -0.75629 -0.74722 -0.70551 -0.66636 -0.66393 -0.65670 -0.62939 -0.61621 -0.60472 -0.59035 -0.58585 -0.57404 -0.56481 -0.56217 -0.56163 -0.55086 -0.53720 -0.52042 -0.51758 -0.51183 -0.49645 -0.49465 -0.48773 -0.48690 -0.47870 -0.47362 -0.46853 -0.45534 -0.45281 -0.45095 -0.44273 -0.44016 -0.43640 -0.43061 -0.42607 -0.42260 -0.41734 -0.41190 -0.40533 -0.40367 -0.39005 -0.38536 -0.37733 -0.36899 -0.36317 -0.35882 -0.33404 -0.31420 -0.28761 -0.28553 -0.28027 -0.27310 -0.27140 -0.25457 -0.23632 -0.05452 -0.04051 -0.02738 -0.02251 -0.01543 -0.00992 -0.00194 0.00620 0.01269 0.02026 0.02658 0.02851 0.03123 0.03990 0.04299 0.04551 0.04885 0.05203 0.05535 0.05817 0.06240 0.06455 0.06861 0.07250 0.07701 0.07778 0.08149 0.08347 0.08926 0.09642 0.09867 0.10281 0.10786 0.10913 0.11445 0.11595 0.11784 0.11896 0.12368 0.12675 0.13092 0.13563 0.13957 0.14099 0.14273 0.14923 0.15057 0.15172 0.15562 0.15831 0.16055 0.16300 0.16604 0.16905 0.17257 0.17364 0.17672 0.18288 0.18348 0.18477 0.18733 0.18897 0.19079 0.19733 0.19828 0.19964 0.20326 0.20569 0.20589 0.21154 0.21383 0.21608 0.21969 0.22163 0.22211 0.22351 0.22968 0.23240 0.23372 0.23546 0.24096 0.24177 0.24655 0.24744 0.25274 0.25497 0.25561 0.25884 0.26204 0.26429 0.26627 0.27426 0.27444 0.27639 0.27858 0.28306 0.28356 0.28903 0.29158 0.29766 0.30072 0.30321 0.30593 0.30966 0.31206 0.31307 0.32260 0.32467 0.32661 0.33083 0.33164 0.33905 0.34273 0.34514 0.34671 0.35112 0.35249 0.35655 0.35745 0.36248 0.36676 0.37076 0.37511 0.37949 0.38573 0.38891 0.39290 0.39408 0.40175 0.40206 0.40474 0.40833 0.41058 0.41270 0.41812 0.42415 0.43258 0.43648 0.44914 0.45574 0.46384 0.46482 0.47268 0.48402 0.48976 0.49323 0.49523 0.50232 0.51377 0.51784 0.52113 0.52791 0.53053 0.54301 0.54410 0.55032 0.55454 0.56142 0.56866 0.57613 0.57965 0.59073 0.59196 0.60197 0.60553 0.60762 0.61386 0.61684 0.61973 0.62595 0.62892 0.63764 0.64321 0.64933 0.65781 0.66354 0.66720 0.67349 0.67694 0.68267 0.69092 0.69379 0.69527 0.69845 0.70432 0.70749 0.71295 0.71674 0.72237 0.72461 0.73015 0.73323 0.73845 0.74445 0.74784 0.76637 0.76742 0.77288 0.78161 0.79414 0.80083 0.80728 0.80866 0.81138 0.82158 0.82404 0.83299 0.83910 0.84755 0.84790 0.85811 0.86091 0.87043 0.88669 0.89033 0.89204 0.90236 0.90853 0.91142 0.92287 0.92898 0.93267 0.94053 0.95203 0.96267 0.97213 0.97525 0.98242 0.98548 0.99407 0.99999 1.00633 1.01952 1.02014 1.02490 1.03504 1.04070 1.04887 1.05186 1.05708 1.06563 1.07423 1.08438 1.09199 1.09851 1.11111 1.12392 1.12481 1.13276 1.13480 1.13943 1.15737 1.16672 1.18339 1.19045 1.19537 1.21205 1.21248 1.22837 1.24665 1.27094 1.27586 1.30021 1.31079 1.32126 1.32695 1.34974 1.35764 1.36627 1.38272 1.40255 1.40874 1.41950 1.42217 1.42969 1.43914 1.44063 1.44509 1.45135 1.45969 1.46747 1.47503 1.48072 1.49628 1.49838 1.50150 1.50474 1.51038 1.51704 1.52286 1.53274 1.53774 1.54072 1.54292 1.55169 1.55260 1.55502 1.56094 1.56726 1.57738 1.58121 1.58307 1.59178 1.59523 1.61024 1.61355 1.61747 1.62394 1.63460 1.64641 1.65871 1.66339 1.66535 1.68285 1.69369 1.70912 1.71276 1.72778 1.73449 1.75268 1.75413 1.76261 1.77534 1.78183 1.79161 1.79388 1.80330 1.81716 1.82504 1.84091 1.84433 1.85947 1.86826 1.87575 1.88703 1.89248 1.90448 1.91231 1.91867 1.92508 1.93350 1.94159 1.94407 1.96067 1.96994 1.97507 1.98256 1.98927 1.99762 1.99998 2.01296 2.01712 2.03387 2.04028 2.04399 2.05412 2.06580 2.06908 2.07243 2.08442 2.08931 2.10663 2.12016 2.15299 2.15922 2.16138 2.17708 2.18104 2.19187 2.19486 2.22524 2.22845 2.25010 2.26245 2.27030 2.30073 2.32292 2.33978 2.35032 2.36310 2.37546 2.38106 2.39459 2.39998 2.42011 2.44649 2.46798 2.47963 2.48123 2.49456 2.51002 2.51881 2.53453 2.54875 2.57901 2.58587 2.58795 2.60410 2.63725 2.66031 2.68310 2.69592 2.70090 2.71171 2.71275 2.71964 2.72598 2.73651 2.74456 2.75040 2.75669 2.75921 2.77301 2.77824 2.78858 2.79319 2.80445 2.80515 2.81093 2.83826 2.84434 2.84870 2.85864 2.86173 2.87585 2.88531 2.91652 2.92425 2.93111 2.93937 2.94635 2.96370 2.97931 2.98806 3.01339 3.01900 3.02900 3.03470 3.05663 3.06815 3.08515 3.11050 3.11308 3.12763 3.13809 3.15444 3.17675 3.19337 3.22822 3.23460 3.25583 3.30066 3.34456 3.35485 3.35903 3.37439 3.39334 3.40727 3.42158 3.43408 3.48361 3.53307 3.55235 3.58348 3.61866 3.62961 3.63631 3.67282 3.68460 3.68732 3.72752 3.74665 3.75801 3.76873 3.77131 3.77496 3.77602 3.78020 3.81443 3.82250 3.82783 3.83007 3.85111 3.85579 3.86456 3.89670 3.92871 3.93079 3.94508 3.96482 3.98477 4.00399 4.00603 4.00782 4.01495 4.02975 4.04579 4.07237 4.10243 4.11630 4.11895 4.13511 4.18732 4.19452 4.21946 4.29394 4.37472 4.41757 4.60501 4.77339 4.77841 4.84258 4.86595 4.86762 4.88704 4.91519 4.94863 4.98830 5.11273 5.11911 5.27974 5.43781 5.79610 6.30360 6.32403 6.35183 6.37758 6.37910 6.39632 6.41778 6.43610 6.48389 6.49391 6.58927 6.63000 6.68847 6.76377 6.83621 23.50845 23.67215 23.69033 23.76578 23.86871 23.88768 23.90745 23.92715 23.94812 23.95105 23.96579 24.00200 24.05918 24.07197 24.09258 24.10718 24.15685 24.18924 35.50396 35.57306 35.66160 50.03904 66.76551 66.77147 66.79459 66.82128 66.83712 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 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.086727 -0.114503 -0.179991 -0.202061 -0.211900 -0.430947 0.035774 0.070086 -0.148295 0.714204 0.050962 0.970194 1.706974 -0.710028 -0.562035 0.111585 -0.498809 -0.054444 -0.698060 -0.937941 -0.415704 -0.252558 -0.174489 -0.290122 -0.080811 -0.068516 0.090199 0.325970 0.184971 0.158900 0.168000 0.177148 0.190170 0.251400 0.162051 0.163658 0.201356 0.182378 0.201959 -0.00000 1.59417324e+00 1.78389972e-01 2.93746036e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0520 0.4534 0.7466 4.1451 -114.2815 -166.1928 -157.6262 -25.7111 8.7051 -3.1422 31.7520 -20.1593 -11.5927 -25.7111 8.7051 -3.1422 215.6124 7.6548 -12.3214 -5.0843 -13.5036 65.5186 18.2989 -39.8753 -34.3597 -10.5167 -5598.6520 -4263.8998 -1182.8844 -291.2906 331.1069 -175.2828 -45.2234 28.4008 22.5021 -1960.3962 -1321.7648 -1005.4445 -100.8860 -34.2075 13.0142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1432.2856052 7.107E-9 4.506E-6 18.4641852,-10.371759,-8.0924262,22.4634532,-8.4798324,-2.7100773 C01 [X(C18H12F5N3O1)] 1.6066905 -0.0124763 -0.279084 0.000003443 0.000002917 -0.000003314 0.000003306 0.000001166 0.000001603 -0.000003754 -0.000003390 -0.000001721 0.000000773 0.000001781 0.000003620 -0.000001796 -0.000002084 -0.000000825 -0.000002594 -0.000001263 0.000001597 0.000000460 0.000001875 0.000000120 0.000001085 -0.000004157 0.000002252 -0.000007429 0.000008681 -0.000016820 0.000001875 -0.000000338 0.000005566 -0.000001940 0.000000496 0.000005003 -0.000002288 0.000004777 -0.000010344 0.000002108 -0.000000057 0.000003828 0.000003902 -0.000002676 0.000001215 -0.000000807 -0.000001729 -0.000001647 -0.000002101 -0.000002027 -0.000005094 -0.000000489 -0.000001475 0.000007290 0.000001333 0.000001085 0.000005023 0.000000132 0.000000364 0.000005037 -0.000000697 -0.000002361 0.000001936 0.000000290 0.000000880 0.000010068 0.000004215 0.000003144 -0.000007723 0.000001919 0.000000516 0.000008292 0.000001377 -0.000004291 -0.000012821 -0.000002029 -0.000002427 0.000001526 0.000000394 -0.000000413 0.000002077 -0.000000769 -0.000000447 0.000001263 0.000000763 0.000001135 0.000000382 -0.000002616 -0.000002131 -0.000006342 0.000000182 -0.000000092 0.000009238 0.000001824 0.000001216 0.000003938 0.000002450 0.000002234 0.000005295 -0.000002767 -0.000003136 0.000001775 0.000002417 0.000003259 -0.000006635 0.000000836 0.000000379 0.000011988 0.000001180 0.000000966 0.000009178 -0.000001380 0.000000228 -0.000013919 -0.000000619 -0.000000605 -0.000011059 -0.000002188 -0.000002001 -0.000010846 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.492,1.5105,1.2725;1.6795,.4183,2.7701;-1.2862,2.099,-2.5486;-4.2362,1.9766,1.1062;-3.116,3.3259,-.9643;2.3943,-2.4271,-.7972;.7042,-1.3551,.3076;4.4709,1.1649,-.4947;3.7525,1.7743,.4661;-1.6284,-2.0067,.0654;-.2818,-2.371,.2727;2.7956,-.2116,-.0907;-2.0219,-.5981,-.2121;2.7327,.9571,.7195;1.9604,-1.4263,-.2215;3.9425,-.0201,-.85;-2.611,-3.0018,.1293;.0532,-3.7068,.5144;-2.9722,.0363,.5969;-1.4507,.1017,-1.2842;-2.275,-4.3324,.3591;1.7825,1.3786,1.783;-.9382,-4.682,.5461;5.6704,1.8026,-1.0229;-1.8266,1.4096,-1.5207;-3.3288,1.3456,.33;-2.7648,2.0513,-.7232;.3747,-.442,.5888;4.3897,-.646,-1.6052;-3.6471,-2.7235,-.0285;1.0863,-3.9714,.6909;-3.4235,-.4701,1.4409;-.7204,-.36,-1.9365;2.0591,2.326,2.243;-3.0503,-5.0895,.3892;-.6636,-5.7144,.7314;6.3881,1.9537,-.2155;6.1013,1.1518,-1.7817;5.4074,2.7632,-1.4673; Gaussian 16 GINC-VELLON APULGAR Optimization fluxapyroxad CONF4 octanol EM64L-G16RevC.01 111 C1[X(C18H12F5N3O)] 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.492,1.5105,1.2725;1.6795,.4183,2.7701;-1.2862,2.099,-2.5486;-4.2362,1.9766,1.1062;-3.116,3.3259,-.9643;2.3943,-2.4271,-.7972;.7042,-1.3551,.3076;4.4709,1.1649,-.4947;3.7525,1.7743,.4661;-1.6284,-2.0067,.0654;-.2818,-2.371,.2727;2.7956,-.2116,-.0906;-2.0219,-.5981,-.212;2.7327,.9571,.7195;1.9604,-1.4263,-.2215;3.9425,-.0201,-.85;-2.611,-3.0018,.1293;.0532,-3.7068,.5144;-2.9722,.0363,.5969;-1.4507,.1017,-1.2842;-2.275,-4.3324,.3591;1.7825,1.3786,1.783;-.9382,-4.682,.5461;5.6704,1.8026,-1.0229;-1.8266,1.4096,-1.5207;-3.3288,1.3456,.33;-2.7648,2.0513,-.7232;.3747,-.442,.5888;4.3897,-.646,-1.6052;-3.6471,-2.7235,-.0285;1.0863,-3.9714,.6909;-3.4235,-.4701,1.4409;-.7204,-.36,-1.9365;2.0591,2.326,2.243;-3.0503,-5.0895,.3892;-.6636,-5.7144,.7314;6.3881,1.9537,-.2155;6.1013,1.1518,-1.7817;5.4074,2.7632,-1.4673; Optimization fluxapyroxad CONF4 octanol 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 19 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/octanol/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 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 26 22 22 25 26 27 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 22 29 21 30 23 31 26 32 25 33 23 35 34 36 37 38 39 27 27 1.394 1.381 1.3505 1.3505 1.3439 1.2334 1.4161 1.365 1.0106 1.3455 1.3452 1.4576 1.3312 1.4103 1.4887 1.3999 1.3982 1.4234 1.4799 1.3888 1.4 1.4019 1.4871 1.078 1.3915 1.0843 1.391 1.081 1.383 1.0828 1.3813 1.0826 1.3944 1.084 1.0889 1.0842 1.0907 1.0886 1.0906 1.3885 1.3875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 23 13 13 26 13 13 25 17 17 23 1 1 1 2 2 14 18 18 21 8 8 8 37 37 38 3 3 20 4 4 19 5 5 25 7 7 7 8 8 8 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 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 22 22 7 12 12 12 29 29 21 30 30 23 31 31 26 32 32 25 33 33 23 35 35 2 14 34 14 34 34 21 36 36 37 38 39 38 39 39 20 27 27 19 27 27 25 26 26 126.4288 115.3406 117.0668 112.2016 119.999 127.7994 105.4838 121.6138 118.6813 119.7045 118.8907 120.9497 120.0607 134.3717 103.5607 122.0646 120.0345 120.4745 119.4906 111.2096 116.8512 131.9105 123.1621 120.5814 116.2496 107.5416 122.2479 130.2091 121.1815 118.7896 120.0121 120.1979 119.4143 120.3813 119.5032 121.4241 119.0636 119.5205 121.5204 118.959 119.5638 119.986 120.45 104.9771 110.8837 107.9097 111.2073 108.7817 112.733 120.2939 119.4053 120.2951 109.5043 108.4665 109.5425 109.7777 109.7735 109.7555 120.3168 118.1428 121.54 120.306 118.1445 121.5468 120.7809 120.8218 118.3972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 17 17 35 35 3 3 20 20 4 4 19 19 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 25 25 25 25 23 23 23 23 27 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 37 38 39 37 38 39 12 22 7 18 7 18 19 20 19 20 21 30 21 30 23 31 23 31 9 22 9 22 6 7 6 7 8 29 8 29 26 32 26 32 25 33 25 33 1 2 34 1 2 34 23 35 23 35 21 36 21 36 4 27 4 27 3 27 3 27 18 36 18 36 5 26 5 26 5 25 5 25 -141.1132 42.5007 26.1146 -150.2715 -0.8232 178.2282 -167.8569 11.1945 -0.5205 179.4741 0.5289 -179.857 -179.4651 0.149 60.1011 179.8858 -60.3339 -119.9053 -0.1206 119.6596 0.309 178.5953 4.3862 -179.1947 -175.3796 1.0395 -124.5241 55.7062 55.2393 -124.5303 -1.5768 179.9141 178.6529 0.1437 176.5986 -2.4734 0.2544 -178.8176 179.347 1.4017 -0.0048 -177.9502 -164.018 16.9045 15.2385 -163.8391 -0.3046 -179.8773 -179.7579 0.6694 179.9391 1.0481 -0.2889 -179.18 -179.7611 0.3901 0.468 -179.3808 120.2902 -123.303 -0.8223 -61.8568 54.55 177.0306 0.8047 -179.0396 179.2959 -0.5485 -1.051 179.8062 178.012 -1.1308 -179.492 -0.0935 -0.5746 178.8238 179.9679 -0.2721 -0.1795 179.5805 0.5275 179.6626 -179.6289 -0.4938 -0.4649 179.6598 179.77 -0.1053 -0.1735 179.7018 -179.5845 0.2908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00258 0.00478 0.00699 0.00761 0.00894 0.00946 0.01232 0.01415 0.01609 0.01714 0.01766 0.01784 0.01793 0.01851 0.02038 0.02117 0.02233 0.02300 0.02403 0.02449 0.02490 0.02644 0.02762 0.02849 0.02883 0.03158 0.03170 0.03837 0.04946 0.05339 0.05458 0.05884 0.05954 0.07152 0.10461 0.10889 0.10930 0.11153 0.11484 0.11757 0.12197 0.12488 0.13253 0.13627 0.14322 0.15520 0.15886 0.16218 0.17365 0.17792 0.17835 0.18203 0.18371 0.18811 0.19073 0.19221 0.19342 0.19498 0.20023 0.20571 0.20905 0.21553 0.21879 0.22345 0.23653 0.23940 0.25071 0.25972 0.28947 0.30719 0.30902 0.31592 0.32666 0.33908 0.33971 0.34027 0.34526 0.34660 0.35041 0.35445 0.35599 0.35676 0.35805 0.36007 0.36316 0.36701 0.36768 0.37362 0.37469 0.37718 0.39246 0.41062 0.41169 0.41806 0.42817 0.43571 0.44570 0.44695 0.45706 0.46208 0.46983 0.47103 0.47458 0.47606 0.48176 0.50609 0.52330 0.55657 0.60887 0.74251 Angle between quadratic step and forces= 78.42 degrees. 1 2 0.00015808 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.63432 2.60977 2.55213 2.55216 2.53966 2.33087 2.67607 2.57945 1.90967 2.54259 2.54208 2.75446 2.51563 2.66505 2.81319 2.64550 2.64223 2.68985 2.79657 2.62452 2.64564 2.64923 2.81017 2.03711 2.62949 2.04906 2.62867 2.04279 2.61353 2.04611 2.61031 2.04576 2.63510 2.04852 2.05778 2.04892 2.06113 2.05719 2.06098 2.62394 2.62202 2.20660 2.01307 2.04320 1.95829 2.09438 2.23052 1.84104 2.12256 2.07138 2.08924 2.07503 2.11097 2.09545 2.34523 1.80747 2.13043 2.09500 2.10268 2.08550 1.94097 2.03944 2.30227 2.14958 2.10454 2.02894 1.87696 2.13363 2.27258 2.11502 2.07327 2.09461 2.09785 2.08417 2.10105 2.08572 2.11925 2.07805 2.08603 2.12093 2.07623 2.08678 2.09415 2.10225 1.83220 1.93529 1.88338 1.94093 1.89860 1.96756 2.09953 2.08402 2.09955 1.91121 1.89310 1.91188 1.91598 1.91591 1.91559 2.09992 2.06198 2.12127 2.09974 2.06201 2.12139 2.10802 2.10874 2.06642 -2.46289 0.74178 0.45579 -2.62273 -0.01437 3.11067 -2.92965 0.19538 -0.00908 3.13241 0.00923 -3.13910 -3.13226 0.00260 1.04896 3.13960 -1.05303 -2.09274 -0.00210 2.08845 0.00539 3.11708 0.07655 -3.12754 -3.06095 0.01814 -2.17336 0.97226 0.96411 -2.17346 -0.02752 3.14009 3.11808 0.00251 3.08223 -0.04317 0.00444 -3.12096 3.13020 0.02446 -0.00008 -3.10582 -2.86265 0.29504 0.26596 -2.85953 -0.00532 -3.13945 -3.13737 0.01168 3.14053 0.01829 -0.00504 -3.12728 -3.13742 0.00681 0.00817 -3.13078 2.09946 -2.15204 -0.01435 -1.07960 0.95208 3.08977 0.01405 -3.12483 3.12930 -0.00957 -0.01834 3.13821 3.10690 -0.01974 -3.13273 -0.00163 -0.01003 3.12106 3.14103 -0.00475 -0.00313 3.13427 0.00921 3.13570 -3.13512 -0.00862 -0.00811 3.13566 3.13758 -0.00184 -0.00303 3.13639 -3.13434 0.00508 -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 -0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00017 0.00014 0.00011 0.00008 -0.00006 -0.00005 -0.00000 0.00001 0.00008 0.00008 -0.00004 -0.00005 -0.00004 -0.00005 0.00041 0.00043 0.00043 0.00041 0.00043 0.00043 -0.00010 -0.00005 -0.00002 0.00001 -0.00004 0.00000 -0.00010 -0.00008 -0.00009 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00000 -0.00006 0.00007 0.00002 -0.00007 -0.00008 -0.00016 -0.00017 -0.00002 -0.00001 0.00004 0.00005 0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00006 0.00006 0.00006 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00017 0.00014 0.00011 0.00008 -0.00006 -0.00005 -0.00000 0.00001 0.00008 0.00008 -0.00004 -0.00005 -0.00004 -0.00005 0.00041 0.00043 0.00043 0.00041 0.00043 0.00043 -0.00010 -0.00005 -0.00002 0.00001 -0.00004 0.00000 -0.00010 -0.00008 -0.00009 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00000 -0.00006 0.00007 0.00002 -0.00007 -0.00008 -0.00016 -0.00017 -0.00002 -0.00001 0.00004 0.00005 0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00006 0.00006 0.00006 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 2.63432 2.60979 2.55213 2.55216 2.53966 2.33087 2.67608 2.57945 1.90967 2.54259 2.54208 2.75447 2.51564 2.66504 2.81319 2.64550 2.64223 2.68985 2.79658 2.62451 2.64564 2.64923 2.81017 2.03712 2.62948 2.04906 2.62866 2.04280 2.61353 2.04611 2.61031 2.04576 2.63511 2.04852 2.05778 2.04892 2.06112 2.05719 2.06097 2.62394 2.62202 2.20656 2.01308 2.04322 1.95829 2.09439 2.23051 1.84104 2.12255 2.07138 2.08925 2.07504 2.11096 2.09546 2.34523 1.80748 2.13043 2.09499 2.10268 2.08550 1.94098 2.03944 2.30228 2.14957 2.10454 2.02895 1.87695 2.13363 2.27258 2.11501 2.07327 2.09461 2.09785 2.08417 2.10106 2.08572 2.11925 2.07805 2.08602 2.12093 2.07623 2.08679 2.09415 2.10225 1.83220 1.93529 1.88338 1.94094 1.89859 1.96757 2.09952 2.08402 2.09954 1.91122 1.89312 1.91186 1.91598 1.91590 1.91559 2.09993 2.06198 2.12127 2.09974 2.06201 2.12139 2.10802 2.10874 2.06642 -2.46272 0.74191 0.45590 -2.62266 -0.01443 3.11062 -2.92966 0.19539 -0.00900 3.13250 0.00919 -3.13914 -3.13230 0.00255 1.04937 3.14003 -1.05260 -2.09233 -0.00168 2.08888 0.00530 3.11702 0.07653 -3.12752 -3.06099 0.01814 -2.17346 0.97218 0.96402 -2.17353 -0.02751 3.14010 3.11807 0.00250 3.08226 -0.04315 0.00444 -3.12097 3.13019 0.02441 -0.00001 -3.10579 -2.86272 0.29496 0.26581 -2.85970 -0.00534 -3.13946 -3.13732 0.01174 3.14056 0.01831 -0.00504 -3.12728 -3.13744 0.00680 0.00817 -3.13077 2.09946 -2.15204 -0.01435 -1.07955 0.95214 3.08982 0.01404 -3.12483 3.12929 -0.00957 -0.01834 3.13820 3.10691 -0.01973 -3.13273 -0.00164 -0.01003 3.12106 3.14103 -0.00476 -0.00314 3.13426 0.00921 3.13572 -3.13512 -0.00861 -0.00811 3.13565 3.13759 -0.00183 -0.00303 3.13639 -3.13435 0.00508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000978 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.189119e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 26 22 22 25 26 27 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 22 29 21 30 23 31 26 32 25 33 23 35 34 36 37 38 39 27 27 1.394 1.381 1.3505 1.3505 1.3439 1.2334 1.4161 1.365 1.0106 1.3455 1.3452 1.4576 1.3312 1.4103 1.4887 1.3999 1.3982 1.4234 1.4799 1.3888 1.4 1.4019 1.4871 1.078 1.3915 1.0843 1.391 1.081 1.383 1.0828 1.3813 1.0826 1.3944 1.084 1.0889 1.0842 1.0907 1.0886 1.0906 1.3885 1.3875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 23 13 13 26 13 13 25 17 17 23 1 1 1 2 2 14 18 18 21 8 8 8 37 37 38 3 3 20 4 4 19 5 5 25 7 7 7 8 8 8 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 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 22 22 7 12 12 12 29 29 21 30 30 23 31 31 26 32 32 25 33 33 23 35 35 2 14 34 14 34 34 21 36 36 37 38 39 38 39 39 20 27 27 19 27 27 25 26 26 126.4288 115.3406 117.0668 112.2016 119.999 127.7994 105.4838 121.6138 118.6813 119.7045 118.8907 120.9497 120.0607 134.3717 103.5607 122.0646 120.0345 120.4745 119.4906 111.2096 116.8512 131.9105 123.1621 120.5814 116.2496 107.5416 122.2479 130.2091 121.1815 118.7896 120.0121 120.1979 119.4143 120.3813 119.5032 121.4241 119.0636 119.5205 121.5204 118.959 119.5638 119.986 120.45 104.9771 110.8837 107.9097 111.2073 108.7817 112.733 120.2939 119.4053 120.2951 109.5043 108.4665 109.5425 109.7777 109.7735 109.7555 120.3168 118.1428 121.54 120.306 118.1445 121.5468 120.7809 120.8218 118.3972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 17 17 35 35 3 3 20 20 4 4 19 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 25 25 25 25 23 23 23 23 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 37 38 39 37 38 39 12 22 7 18 7 18 19 20 19 20 21 30 21 30 23 31 23 31 9 22 9 22 6 7 6 7 8 29 8 29 26 32 26 32 25 33 25 33 1 2 34 1 2 34 23 35 23 35 21 36 21 36 4 27 4 27 3 27 3 27 18 36 18 36 5 26 5 26 5 25 5 -141.1132 42.5007 26.1146 -150.2715 -0.8232 178.2282 -167.8569 11.1945 -0.5205 179.4741 0.5289 -179.857 -179.4651 0.149 60.1011 179.8858 -60.3339 -119.9053 -0.1206 119.6596 0.309 178.5953 4.3862 -179.1947 -175.3796 1.0395 -124.5241 55.7062 55.2393 -124.5303 -1.5768 179.9141 178.6529 0.1437 176.5986 -2.4734 0.2544 -178.8176 179.347 1.4017 -0.0048 -177.9502 -164.018 16.9045 15.2385 -163.8391 -0.3046 -179.8773 -179.7579 0.6694 179.9391 1.0481 -0.2889 -179.18 -179.7611 0.3901 0.468 -179.3808 120.2902 -123.303 -0.8223 -61.8568 54.55 177.0306 0.8047 -179.0396 179.2959 -0.5485 -1.051 179.8062 178.012 -1.1308 -179.492 -0.0935 -0.5746 178.8238 179.9679 -0.2721 -0.1795 179.5805 0.5275 179.6626 -179.6289 -0.4938 -0.4649 179.6598 179.77 -0.1053 -0.1735 179.7018 -179.5845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 693 A 666 A 666 1068 693 97 97 2504.2799344997 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 -0.0411973068 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.201277 0.000000 4.255506 6.317316 0.000000 4.754046 6.339743 4.698409 0.000000 4.617050 6.737721 2.713556 2.713402 0.000000 4.838089 4.618783 6.090915 8.184117 7.967994 0.000000 3.031072 3.187489 4.904083 6.012091 6.174397 2.286156 0.000000 4.367362 4.359840 6.183411 8.890152 7.902592 4.160062 4.602396 0.000000 3.369143 3.383032 5.880661 8.016909 7.185431 4.592604 4.371548 1.345478 0.000000 4.280638 4.913051 4.879302 4.873523 5.631240 4.135579 2.433942 6.897388 6.588687 0.000000 4.082137 4.226525 5.380475 5.935787 6.482101 2.882639 1.416115 5.973211 5.787589 1.410285 0.000000 3.182767 3.134701 5.295350 7.460979 6.944315 2.359826 2.416628 2.205595 2.273605 4.776833 3.776919 0.000000 3.601360 4.860725 3.643523 3.642800 4.142575 4.815698 2.876556 6.733824 6.279514 1.488679 2.531029 4.834474 0.000000 2.373322 2.367380 5.304299 7.053669 6.530971 3.723933 3.103324 2.130442 1.331216 5.313277 4.512496 1.423407 5.088472 0.000000 3.607320 3.525804 5.327573 7.193084 6.993196 1.233444 1.364987 3.618176 3.732001 3.646735 2.482794 1.479884 4.067536 2.676249 0.000000 4.330571 4.291729 5.891931 8.643210 7.812251 2.862429 3.689074 1.345213 2.233328 5.984967 4.963083 1.388834 6.026248 2.209525 2.510207 0.000000 5.594322 6.089305 5.911408 5.327338 6.441379 5.122711 3.705941 8.240393 7.963619 1.399937 2.417398 6.088087 2.498279 6.676554 4.848027 7.266271 0.000000 5.290259 4.974873 6.699471 7.144959 7.854253 2.972975 2.448870 6.653354 6.612791 2.432977 1.398208 4.483619 3.807586 5.382672 3.062622 5.529919 2.782698 0.000000 3.824973 5.148482 4.122141 2.371034 3.644162 6.067291 3.941512 7.606911 6.946951 2.502504 3.624706 5.813904 1.400010 5.780029 5.209595 7.064745 3.095062 4.813602 0.000000 3.506518 5.131830 2.369662 4.121648 3.642961 4.627789 3.049497 6.067889 5.738904 2.509656 3.147112 4.421945 1.401910 4.716719 3.885831 5.412079 3.602172 4.472227 2.420283 0.000000 6.529169 6.634798 7.127118 6.648932 7.817212 5.173997 4.212227 8.743958 8.581061 2.431689 2.797807 6.549387 3.786205 7.292868 5.169319 7.662657 1.391464 2.415849 4.430389 4.800082 0.000000 1.394024 1.381033 5.357057 6.086093 5.944321 4.638418 3.288227 3.529960 2.402465 5.103385 4.538867 2.658063 4.728737 1.487079 3.452076 3.681645 6.420726 5.519120 5.080923 4.635907 7.148891 0.000000 6.396874 6.149124 7.461956 7.451747 8.435146 4.242005 3.717894 8.032902 7.980772 2.804380 2.417958 5.859266 4.292758 6.730880 4.426168 6.892316 2.407341 1.391030 5.138357 5.147455 1.394436 6.757441 0.000000 5.671894 5.677216 7.128108 10.134327 8.917682 5.354832 6.033648 1.457597 2.428170 8.304709 7.384199 3.631928 8.098956 3.518697 4.983172 2.517480 9.643253 8.016823 8.968789 7.326159 10.133055 4.813362 9.390720 0.000000 3.631582 5.629084 1.350527 3.609429 2.375736 5.749834 4.170281 6.385227 5.933576 3.771846 4.460486 5.102737 2.404522 5.100059 4.906302 5.981387 4.774789 5.818332 2.771798 1.381315 6.058532 4.892948 6.493796 7.523843 0.000000 3.938783 5.647725 3.609196 1.350544 2.375330 6.946827 4.853774 7.845225 7.095602 3.768281 4.806314 6.333203 2.404136 6.086385 5.996938 7.491973 4.410884 6.082668 1.383021 2.771299 5.775075 5.313896 6.488036 9.111816 2.384474 0.000000 3.857759 5.884005 2.349667 2.348827 1.343929 6.832174 4.969891 7.293372 6.630775 4.287330 5.168537 6.036433 2.798659 5.788020 5.888373 7.021058 5.126825 6.529036 2.417834 2.417152 6.493301 5.235591 7.091225 8.444249 1.388529 1.387513 0.000000 2.072097 2.683451 4.365613 5.232411 5.366068 3.152826 1.010555 4.531539 4.041897 2.595084 2.061938 2.524930 2.531682 2.744949 2.034635 3.870087 3.959550 3.281354 3.380943 2.671281 4.712618 2.592825 4.438787 5.973333 3.567136 4.120514 4.218367 0.000000 5.303197 5.255630 6.375005 9.414687 8.516009 2.794076 4.212480 2.125842 3.248648 6.392201 5.322161 2.241427 6.561428 3.274141 2.902581 1.077994 7.587406 5.715445 7.714487 5.896871 7.865577 4.730349 7.021686 2.823992 6.547959 8.202874 7.696817 4.579912 0.000000 6.062250 6.787856 5.931411 4.870899 6.144385 6.097323 4.573702 9.013214 8.673442 2.144217 3.397064 6.915271 2.681816 7.403194 5.758809 8.098479 1.084317 3.866990 2.909135 3.792386 2.149711 7.041918 3.391774 10.406262 4.756426 4.097276 4.905066 4.664822 8.449392 0.000000 5.544601 4.893317 7.278308 7.992579 8.582013 2.512046 2.671766 6.264406 6.338151 3.408946 2.146664 4.203431 4.675042 5.196302 2.841569 5.113278 3.863426 1.081000 5.704625 5.189216 3.396955 5.504536 2.150471 7.569056 6.506356 6.920615 7.287286 3.601861 5.219511 4.947729 0.000000 4.391183 5.347605 5.204300 2.599822 4.504409 6.533479 4.370967 8.291041 7.581795 2.734165 3.853343 6.410104 2.170955 6.360519 5.715296 7.727194 2.964788 4.839638 1.082757 3.412430 4.172115 5.535125 4.971706 9.692038 3.854158 2.130727 3.387411 3.892739 8.387881 2.699368 5.758514 0.000000 3.907215 5.340162 2.596421 5.203651 4.502169 3.908045 2.838241 5.599451 5.507701 2.746600 3.019460 3.973832 2.173519 4.551152 3.356332 4.799917 3.849787 4.219741 3.412592 1.082570 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6.311020 3.560511 10.684438 8.287626 9.843622 6.893818 5.016804 11.689490 10.656501 1.784357 1.782459 0.000000 C18H12F5N3O 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 0 369.2041159999997 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0.2211065 0.1517265 0.1093061 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= 666 RedAO= T EigKep= 1.74D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 8.86D-07 NBFU= 662 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= 689 689 689 689 689 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1432.28560524383 -1432.28560524 1 1.427057585096e+03 -8.370365969062e+03 3.006780467449e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323647452 LenY= 11323166510 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= 9.8629, EpsInf= 2.0435) 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. 12106 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 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= 5.48D-14 1.00D-09 XBig12= 3.24D+02 9.21D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 5.78D+01 1.15D+00. 117 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 5.96D-01 1.08D-01. 117 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 3.48D-03 7.72D-03. 117 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 1.22D-05 2.00D-04. 113 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 2.50D-08 9.60D-06. 62 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 3.50D-11 3.87D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 5.10D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 763 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.897 -24.521 379.893 42.818 7.719 235.388 395.159 -16.361 426.285 53.941 11.220 283.614 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50542.300S Tue Sep 6 08:32:35 2022 -24.71995 -24.71384 -24.71367 -24.70458 -24.70172 -19.10569 -14.41728 -14.35867 -14.35859 -10.35236 -10.29937 -10.28616 -10.28530 -10.28511 -10.23149 -10.22944 -10.22811 -10.21415 -10.21259 -10.20044 -10.19983 -10.19820 -10.19818 -10.18303 -10.18066 -10.18003 -10.17787 -1.26758 -1.26562 -1.25239 -1.24603 -1.21043 -1.08266 -1.05689 -0.95542 -0.89891 -0.87651 -0.86339 -0.81927 -0.80262 -0.78015 -0.76309 -0.75629 -0.74722 -0.70551 -0.66636 -0.66393 -0.65670 -0.62939 -0.61621 -0.60472 -0.59035 -0.58585 -0.57404 -0.56481 -0.56217 -0.56163 -0.55086 -0.53720 -0.52042 -0.51758 -0.51183 -0.49645 -0.49465 -0.48773 -0.48690 -0.47870 -0.47362 -0.46853 -0.45534 -0.45281 -0.45095 -0.44273 -0.44016 -0.43640 -0.43061 -0.42607 -0.42260 -0.41734 -0.41190 -0.40533 -0.40367 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2.06908 2.07243 2.08442 2.08931 2.10663 2.12016 2.15299 2.15922 2.16138 2.17708 2.18104 2.19187 2.19486 2.22524 2.22845 2.25010 2.26245 2.27030 2.30073 2.32292 2.33978 2.35032 2.36310 2.37546 2.38106 2.39459 2.39998 2.42011 2.44649 2.46798 2.47963 2.48123 2.49456 2.51002 2.51881 2.53453 2.54875 2.57901 2.58587 2.58795 2.60410 2.63725 2.66031 2.68310 2.69592 2.70090 2.71171 2.71275 2.71964 2.72598 2.73651 2.74456 2.75040 2.75669 2.75921 2.77301 2.77824 2.78858 2.79319 2.80445 2.80515 2.81093 2.83826 2.84434 2.84870 2.85864 2.86173 2.87585 2.88531 2.91652 2.92425 2.93111 2.93937 2.94635 2.96370 2.97931 2.98806 3.01339 3.01900 3.02900 3.03470 3.05663 3.06815 3.08515 3.11050 3.11308 3.12763 3.13809 3.15444 3.17675 3.19337 3.22822 3.23460 3.25583 3.30066 3.34456 3.35485 3.35903 3.37439 3.39334 3.40727 3.42158 3.43408 3.48361 3.53307 3.55235 3.58348 3.61866 3.62961 3.63631 3.67282 3.68460 3.68732 3.72752 3.74665 3.75801 3.76873 3.77131 3.77496 3.77602 3.78020 3.81443 3.82250 3.82783 3.83007 3.85111 3.85579 3.86456 3.89670 3.92871 3.93079 3.94508 3.96482 3.98477 4.00399 4.00603 4.00782 4.01495 4.02975 4.04579 4.07237 4.10243 4.11630 4.11895 4.13511 4.18732 4.19452 4.21946 4.29394 4.37472 4.41757 4.60501 4.77339 4.77841 4.84258 4.86595 4.86762 4.88704 4.91519 4.94863 4.98830 5.11273 5.11911 5.27974 5.43781 5.79610 6.30360 6.32403 6.35183 6.37758 6.37910 6.39632 6.41778 6.43610 6.48389 6.49391 6.58927 6.63000 6.68847 6.76377 6.83621 23.50845 23.67215 23.69033 23.76578 23.86871 23.88768 23.90745 23.92715 23.94812 23.95105 23.96579 24.00200 24.05918 24.07197 24.09258 24.10718 24.15685 24.18924 35.50396 35.57306 35.66160 50.03904 66.76551 66.77147 66.79459 66.82128 66.83712 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 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.086727 -0.114503 -0.179991 -0.202061 -0.211900 -0.430947 0.035774 0.070085 -0.148295 0.714204 0.050962 0.970194 1.706974 -0.710028 -0.562035 0.111585 -0.498808 -0.054444 -0.698060 -0.937941 -0.415704 -0.252557 -0.174489 -0.290122 -0.080811 -0.068516 0.090198 0.325970 0.184971 0.158900 0.168000 0.177148 0.190170 0.251400 0.162051 0.163658 0.201356 0.182378 0.201959 -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 F F F F F O N N N C C C C C C C C C C C C C C C C C C -0.086727 -0.114503 -0.179991 -0.202061 -0.211900 -0.430947 0.361744 0.070085 -0.148295 0.714204 0.050962 0.970194 1.706974 -0.710028 -0.562035 0.296556 -0.339909 0.113556 -0.520911 -0.747770 -0.253653 -0.001158 -0.010831 0.295573 -0.080811 -0.068516 0.090198 0.00000 1.59417303e+00 1.78391611e-01 2.93746173e-01 3.64896988e+02 -2.45211557e+01 3.79893386e+02 4.28179720e+01 7.71915629e+00 2.35388194e+02 -6.1973 -0.0008 -0.0006 -0.0005 4.2716 9.0771 21.1676 24.5206 30.4443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9177 23.9186 30.3395 42.6969 54.3172 72.3588 73.6470 77.0976 99.0705 121.9474 128.5016 154.1192 174.2521 184.3513 196.1326 231.6254 246.8070 256.7996 268.1010 273.5730 278.4071 310.2073 333.3506 354.5198 373.7793 413.2594 438.3047 455.2780 471.9182 501.0166 518.3749 525.4413 556.8740 571.7035 575.1653 595.1096 627.2251 634.7538 640.1548 651.7672 672.9890 719.7065 726.6522 727.0403 759.2120 767.0965 772.0391 772.4831 798.5287 849.2632 876.0218 881.2740 888.5435 899.5426 904.9478 912.4805 948.7437 975.3542 1004.8330 1023.4826 1027.0021 1059.7879 1062.5832 1080.1816 1092.4349 1121.5889 1150.3825 1152.2402 1187.9946 1192.5982 1193.9513 1232.9425 1237.8810 1252.5707 1279.1868 1305.6666 1318.0073 1327.5557 1331.3874 1350.8803 1361.8655 1366.1434 1422.6468 1444.2292 1449.5416 1466.5368 1473.0397 1476.6532 1498.6901 1509.8682 1520.0828 1544.2291 1557.1408 1569.6081 1612.0417 1631.8425 1647.8727 1660.8222 1663.2189 3060.6335 3134.7381 3142.2924 3162.4874 3169.8738 3178.7013 3191.7099 3204.4503 3206.3553 3218.4270 3269.1072 3593.1574 6.9939 10.8113 9.2383 8.8839 8.1622 2.2120 4.0817 2.1824 6.9559 5.2849 7.8110 12.2503 5.6245 6.2584 5.0580 6.1491 5.8399 6.4558 6.0056 6.8092 18.0964 13.3035 5.3530 8.1517 7.8573 5.8176 6.6045 5.6389 4.0292 10.4604 7.0017 5.5524 4.5865 6.2885 4.7200 4.8418 2.0584 4.3605 2.1510 6.8272 4.6555 7.2088 6.4422 4.1617 3.8661 3.5223 4.5001 1.6940 5.6318 4.7564 1.6063 1.5952 1.8724 1.4813 4.2512 4.0750 8.9598 1.3921 1.3130 6.7506 10.9622 6.6078 2.6613 2.1292 1.5633 2.3315 1.3306 2.1201 1.1635 2.3716 3.2108 1.4390 2.1300 3.2087 2.2583 3.2972 3.2342 7.4166 2.9600 1.1218 1.9528 5.4109 3.4942 4.4730 1.5854 1.0420 1.5802 2.4174 2.6295 3.6082 2.0646 4.6414 2.4790 4.5713 5.7948 8.8343 4.6014 8.2270 5.4226 1.0325 1.1072 1.0907 1.1050 1.0871 1.0913 1.0968 1.0927 1.0930 1.0937 1.1006 1.0775 0.0018 0.0036 0.0050 0.0095 0.0142 0.0068 0.0130 0.0076 0.0402 0.0463 0.0760 0.1714 0.1006 0.1253 0.1146 0.1944 0.2096 0.2508 0.2543 0.3003 0.8264 0.7543 0.3505 0.6036 0.6468 0.5854 0.7476 0.6886 0.5287 1.5470 1.1085 0.9032 0.8380 1.2110 0.9200 1.0103 0.4771 1.0351 0.5194 1.7087 1.2423 2.2000 2.0042 1.2961 1.3129 1.2212 1.5803 0.5956 2.1158 2.0212 0.7263 0.7299 0.8710 0.7062 2.0512 1.9991 4.7517 0.7802 0.7811 4.1664 6.8122 4.3727 1.7704 1.4638 1.0992 1.7281 1.0375 1.6584 0.9675 1.9873 2.6968 1.2889 1.9230 2.9661 2.1772 3.3118 3.3102 7.7012 3.0913 1.2061 2.1339 5.9499 4.1667 5.4970 1.9627 1.3204 2.0202 3.1057 3.4797 4.8464 2.8107 6.5211 3.5415 6.6355 8.8724 13.8605 7.3619 13.3702 8.8381 5.6984 6.4101 6.3455 6.5114 6.4358 6.4967 6.5832 6.6111 6.6208 6.6747 6.9301 8.1965 1.9882 0.6622 0.6485 9.0260 0.4408 0.7765 1.5754 0.1553 4.7120 1.6987 2.5619 2.1827 5.9019 5.0585 0.5266 2.8465 16.8379 9.9833 1.1458 6.5678 0.5163 1.9065 2.9179 20.4058 8.0033 3.2054 2.1263 2.6104 4.9863 4.9330 19.1231 3.1657 5.2647 2.2948 2.0855 21.4656 48.4254 6.6507 61.2364 52.3625 11.5693 6.2365 16.0624 10.7213 65.4082 44.4658 59.4714 99.7561 92.7130 13.7819 15.7817 11.9191 43.2167 5.0901 16.1149 14.6787 334.2162 8.4044 0.0272 122.6848 302.8807 45.4088 4.1770 16.1591 58.7252 66.6015 1.6274 83.6071 1.2564 155.1677 18.4796 21.7407 77.9823 53.6200 168.2495 51.3664 19.2579 28.5524 290.7059 10.7585 11.8489 164.4907 15.0295 138.9103 26.0012 22.0914 57.5613 133.1832 51.0791 245.6043 29.9841 278.2335 439.6230 443.0969 62.0779 229.9823 27.0894 98.1746 389.6422 32.1638 8.3733 10.9481 3.8572 0.0388 12.2697 19.4873 2.1633 2.7710 1.5527 10.7027 192.2842 -0.03 0.07 -0.18 0.09 0.09 -0.07 0.20 0.05 -0.05 0.02 -0.03 0.10 0.16 0.00 0.03 -0.05 -0.02 -0.01 -0.02 0.04 -0.09 -0.14 -0.12 0.10 -0.10 -0.07 0.04 -0.01 0.02 -0.00 -0.02 0.04 -0.05 -0.06 -0.02 -0.00 0.02 0.02 0.01 -0.05 -0.01 -0.02 -0.04 0.00 -0.04 -0.12 -0.10 0.07 -0.02 0.01 0.04 -0.03 0.04 -0.05 -0.00 -0.00 0.05 0.09 0.04 -0.02 -0.03 0.01 0.04 0.01 0.05 -0.09 -0.04 0.03 -0.01 -0.20 -0.20 0.18 0.13 0.03 -0.01 0.04 -0.01 0.06 0.11 0.01 0.02 -0.03 0.05 -0.11 -0.15 -0.13 0.11 -0.01 0.00 0.07 -0.04 0.04 -0.08 -0.06 -0.02 0.07 0.11 0.05 -0.05 0.02 0.06 -0.10 -0.03 0.01 0.07 -0.05 0.03 -0.00 -0.15 -0.26 0.23 -0.22 -0.21 0.20 -0.29 -0.18 0.19 -0.16 -0.03 0.13 -0.17 -0.11 0.04 -0.06 0.07 0.12 0.35 -0.05 -0.22 0.21 0.00 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Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C18H12F5N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2041159999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fluxapyroxad CONF4 octanol 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 19 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 693 A 666 A 666 1068 693 97 97 2504.2799344997 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 -0.0411973068 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.201277 0.000000 4.255506 6.317316 0.000000 4.754046 6.339743 4.698409 0.000000 4.617050 6.737721 2.713556 2.713402 0.000000 4.838089 4.618783 6.090915 8.184117 7.967994 0.000000 3.031072 3.187489 4.904083 6.012091 6.174397 2.286156 0.000000 4.367362 4.359840 6.183411 8.890152 7.902592 4.160062 4.602396 0.000000 3.369143 3.383032 5.880661 8.016909 7.185431 4.592604 4.371548 1.345478 0.000000 4.280638 4.913051 4.879302 4.873523 5.631240 4.135579 2.433942 6.897388 6.588687 0.000000 4.082137 4.226525 5.380475 5.935787 6.482101 2.882639 1.416115 5.973211 5.787589 1.410285 0.000000 3.182767 3.134701 5.295350 7.460979 6.944315 2.359826 2.416628 2.205595 2.273605 4.776833 3.776919 0.000000 3.601360 4.860725 3.643523 3.642800 4.142575 4.815698 2.876556 6.733824 6.279514 1.488679 2.531029 4.834474 0.000000 2.373322 2.367380 5.304299 7.053669 6.530971 3.723933 3.103324 2.130442 1.331216 5.313277 4.512496 1.423407 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3.938783 5.647725 3.609196 1.350544 2.375330 6.946827 4.853774 7.845225 7.095602 3.768281 4.806314 6.333203 2.404136 6.086385 5.996938 7.491973 4.410884 6.082668 1.383021 2.771299 5.775075 5.313896 6.488036 9.111816 2.384474 0.000000 3.857759 5.884005 2.349667 2.348827 1.343929 6.832174 4.969891 7.293372 6.630775 4.287330 5.168537 6.036433 2.798659 5.788020 5.888373 7.021058 5.126825 6.529036 2.417834 2.417152 6.493301 5.235591 7.091225 8.444249 1.388529 1.387513 0.000000 2.072097 2.683451 4.365613 5.232411 5.366068 3.152826 1.010555 4.531539 4.041897 2.595084 2.061938 2.524930 2.531682 2.744949 2.034635 3.870087 3.959550 3.281354 3.380943 2.671281 4.712618 2.592825 4.438787 5.973333 3.567136 4.120514 4.218367 0.000000 5.303197 5.255630 6.375005 9.414687 8.516009 2.794076 4.212480 2.125842 3.248648 6.392201 5.322161 2.241427 6.561428 3.274141 2.902581 1.077994 7.587406 5.715445 7.714487 5.896871 7.865577 4.730349 7.021686 2.823992 6.547959 8.202874 7.696817 4.579912 0.000000 6.062250 6.787856 5.931411 4.870899 6.144385 6.097323 4.573702 9.013214 8.673442 2.144217 3.397064 6.915271 2.681816 7.403194 5.758809 8.098479 1.084317 3.866990 2.909135 3.792386 2.149711 7.041918 3.391774 10.406262 4.756426 4.097276 4.905066 4.664822 8.449392 0.000000 5.544601 4.893317 7.278308 7.992579 8.582013 2.512046 2.671766 6.264406 6.338151 3.408946 2.146664 4.203431 4.675042 5.196302 2.841569 5.113278 3.863426 1.081000 5.704625 5.189216 3.396955 5.504536 2.150471 7.569056 6.506356 6.920615 7.287286 3.601861 5.219511 4.947729 0.000000 4.391183 5.347605 5.204300 2.599822 4.504409 6.533479 4.370967 8.291041 7.581795 2.734165 3.853343 6.410104 2.170955 6.360519 5.715296 7.727194 2.964788 4.839638 1.082757 3.412430 4.172115 5.535125 4.971706 9.692038 3.854158 2.130727 3.387411 3.892739 8.387881 2.699368 5.758514 0.000000 3.907215 5.340162 2.596421 5.203651 4.502169 3.908045 2.838241 5.599451 5.507701 2.746600 3.019460 3.973832 2.173519 4.551152 3.356332 4.799917 3.849787 4.219741 3.412592 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7.528925 4.292352 2.470193 5.968533 5.982552 8.622455 2.490772 0.000000 6.097102 5.782962 8.022365 10.706216 9.631775 5.956497 6.597623 2.091846 2.728162 8.945824 7.964204 4.196465 8.788621 3.902513 5.570323 3.206105 10.279101 8.526679 9.589160 8.125221 10.718916 5.053332 9.913973 1.090701 8.335526 9.751161 9.167502 6.522838 3.561317 11.073188 8.002340 10.241414 7.671112 4.992321 11.792180 10.460533 0.000000 6.396971 6.388238 7.487314 10.764949 9.505433 5.245860 6.307011 2.077235 3.310076 8.551948 7.574576 3.955539 8.456498 4.200193 5.121254 2.627073 9.839122 8.090516 9.446214 7.640905 10.238263 5.604488 9.434275 1.088620 7.936406 9.665581 8.974286 6.399478 2.488469 10.635882 7.583590 10.185179 6.988947 5.823797 11.287955 9.961105 1.782768 0.000000 5.765149 6.111579 6.812776 10.012000 8.556714 6.038778 6.498515 2.092262 2.730259 8.637336 7.858386 4.191194 8.250363 3.898487 5.566432 3.205225 10.003960 8.628710 9.050683 7.358750 10.616170 5.061715 9.987548 1.090621 7.359751 9.031087 8.236842 6.311020 3.560511 10.684438 8.287626 9.843622 6.893818 5.016804 11.689490 10.656501 1.784357 1.782459 0.000000 C18H12F5N3O 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5824,-1.3767,-1.4114;1.619,.0162,-2.7644;-1.0916,-2.6096,2.3017;-4.0514,-2.4372,-1.3432;-2.7635,-3.8646,.5716;1.9941,2.5045,1.1087;.444,1.3649,-.1262;4.4965,-.7469,.4208;3.8543,-1.327,-.6094;-1.95,1.6928,.1664;-.6596,2.2412,.0143;2.6623,.4498,.1596;-2.1655,.2241,.2788;2.7402,-.6181,-.7783;1.6843,1.5297,.4194;3.8277,.316,.9031;-3.0482,2.5601,.2064;-.4931,3.6268,-.0714;-3.034,-.4265,-.6057;-1.5073,-.5172,1.2701;-2.88,3.9394,.1319;1.8443,-1.0299,-1.8914;-1.5973,4.4698,-.0018;5.768,-1.2879,.8846;-1.7178,-1.8798,1.3535;-3.2251,-1.7915,-.4921;-2.5734,-2.5374,.4797;.2283,.4562,-.512;4.1978,.9024,1.7285;-4.0412,2.1403,.3219;.4986,4.0349,-.2072;-3.5483,.1131,-1.391;-.8365,-.0462,1.9773;2.2335,-1.8777,-2.4532;-3.7428,4.5938,.1804;-1.4531,5.5425,-.0664;6.495,-1.2568,.0721;6.1189,-.6793,1.7163;5.6276,-2.3178,1.2149; 0.2211065 0.1517265 0.1093061 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= 666 RedAO= T EigKep= 1.74D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 8.86D-07 NBFU= 662 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= 689 689 689 689 689 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1432.28560524377 -1432.28560524386 -0.000000000092 -1432.28560524 2 1.427057584865e+03 -8.370365968896e+03 3.006780467513e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323647452 LenY= 11323166510 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. PT635.100S Tue Sep 6 08:33:56 2022 -24.71995 -24.71384 -24.71367 -24.70458 -24.70172 -19.10569 -14.41728 -14.35867 -14.35859 -10.35236 -10.29937 -10.28616 -10.28530 -10.28511 -10.23149 -10.22944 -10.22811 -10.21415 -10.21259 -10.20044 -10.19983 -10.19820 -10.19818 -10.18303 -10.18066 -10.18003 -10.17787 -1.26758 -1.26562 -1.25239 -1.24603 -1.21043 -1.08266 -1.05689 -0.95542 -0.89891 -0.87651 -0.86339 -0.81927 -0.80262 -0.78015 -0.76309 -0.75629 -0.74722 -0.70551 -0.66636 -0.66393 -0.65670 -0.62939 -0.61621 -0.60472 -0.59035 -0.58585 -0.57404 -0.56481 -0.56217 -0.56163 -0.55086 -0.53720 -0.52042 -0.51758 -0.51183 -0.49645 -0.49465 -0.48773 -0.48690 -0.47870 -0.47362 -0.46853 -0.45534 -0.45281 -0.45095 -0.44273 -0.44016 -0.43640 -0.43061 -0.42607 -0.42260 -0.41734 -0.41190 -0.40533 -0.40367 -0.39005 -0.38536 -0.37733 -0.36899 -0.36317 -0.35882 -0.33404 -0.31420 -0.28761 -0.28553 -0.28027 -0.27310 -0.27140 -0.25457 -0.23632 -0.05452 -0.04051 -0.02738 -0.02251 -0.01543 -0.00992 -0.00194 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0.41058 0.41270 0.41812 0.42415 0.43258 0.43648 0.44914 0.45574 0.46384 0.46482 0.47268 0.48402 0.48976 0.49323 0.49523 0.50232 0.51377 0.51784 0.52113 0.52791 0.53053 0.54301 0.54410 0.55032 0.55454 0.56142 0.56866 0.57613 0.57965 0.59073 0.59196 0.60197 0.60553 0.60762 0.61386 0.61684 0.61973 0.62595 0.62892 0.63764 0.64321 0.64933 0.65781 0.66354 0.66720 0.67349 0.67694 0.68267 0.69092 0.69379 0.69527 0.69845 0.70432 0.70749 0.71295 0.71674 0.72237 0.72461 0.73015 0.73323 0.73845 0.74445 0.74784 0.76637 0.76742 0.77288 0.78161 0.79414 0.80083 0.80728 0.80866 0.81138 0.82158 0.82404 0.83299 0.83910 0.84755 0.84790 0.85811 0.86091 0.87043 0.88669 0.89033 0.89204 0.90236 0.90853 0.91142 0.92287 0.92898 0.93267 0.94053 0.95203 0.96267 0.97213 0.97525 0.98242 0.98548 0.99407 0.99999 1.00633 1.01952 1.02014 1.02490 1.03504 1.04070 1.04887 1.05186 1.05708 1.06563 1.07423 1.08438 1.09199 1.09851 1.11111 1.12392 1.12481 1.13276 1.13480 1.13943 1.15737 1.16672 1.18339 1.19045 1.19537 1.21205 1.21248 1.22837 1.24665 1.27094 1.27586 1.30021 1.31079 1.32126 1.32695 1.34974 1.35764 1.36627 1.38272 1.40255 1.40874 1.41950 1.42217 1.42969 1.43914 1.44063 1.44509 1.45135 1.45969 1.46747 1.47503 1.48072 1.49628 1.49838 1.50150 1.50474 1.51038 1.51704 1.52286 1.53274 1.53774 1.54072 1.54292 1.55169 1.55260 1.55502 1.56094 1.56726 1.57738 1.58121 1.58307 1.59178 1.59523 1.61024 1.61355 1.61747 1.62394 1.63460 1.64641 1.65871 1.66339 1.66535 1.68285 1.69369 1.70912 1.71276 1.72778 1.73449 1.75268 1.75413 1.76261 1.77534 1.78183 1.79161 1.79388 1.80330 1.81716 1.82504 1.84091 1.84433 1.85947 1.86826 1.87575 1.88703 1.89248 1.90448 1.91231 1.91867 1.92508 1.93350 1.94159 1.94407 1.96067 1.96994 1.97507 1.98256 1.98927 1.99762 1.99998 2.01296 2.01712 2.03387 2.04028 2.04399 2.05412 2.06580 2.06908 2.07243 2.08442 2.08931 2.10663 2.12016 2.15299 2.15922 2.16138 2.17708 2.18104 2.19187 2.19486 2.22524 2.22845 2.25010 2.26245 2.27030 2.30073 2.32292 2.33978 2.35032 2.36310 2.37546 2.38106 2.39459 2.39998 2.42011 2.44649 2.46798 2.47963 2.48123 2.49456 2.51002 2.51881 2.53453 2.54875 2.57901 2.58587 2.58795 2.60410 2.63725 2.66031 2.68310 2.69592 2.70090 2.71171 2.71275 2.71964 2.72598 2.73651 2.74456 2.75040 2.75669 2.75921 2.77301 2.77824 2.78858 2.79319 2.80445 2.80515 2.81093 2.83826 2.84434 2.84870 2.85864 2.86173 2.87585 2.88531 2.91652 2.92425 2.93111 2.93937 2.94635 2.96370 2.97931 2.98806 3.01339 3.01900 3.02900 3.03470 3.05663 3.06815 3.08515 3.11050 3.11308 3.12763 3.13809 3.15444 3.17675 3.19337 3.22822 3.23460 3.25583 3.30066 3.34456 3.35485 3.35903 3.37439 3.39334 3.40727 3.42158 3.43408 3.48361 3.53307 3.55235 3.58348 3.61866 3.62961 3.63631 3.67282 3.68460 3.68732 3.72752 3.74665 3.75801 3.76873 3.77131 3.77496 3.77602 3.78020 3.81443 3.82250 3.82783 3.83007 3.85111 3.85579 3.86456 3.89670 3.92871 3.93079 3.94508 3.96482 3.98477 4.00399 4.00603 4.00782 4.01495 4.02975 4.04579 4.07237 4.10243 4.11630 4.11895 4.13511 4.18732 4.19452 4.21946 4.29394 4.37472 4.41757 4.60501 4.77339 4.77841 4.84258 4.86595 4.86762 4.88704 4.91519 4.94863 4.98830 5.11273 5.11911 5.27974 5.43781 5.79610 6.30360 6.32403 6.35183 6.37758 6.37910 6.39632 6.41778 6.43610 6.48389 6.49391 6.58927 6.63000 6.68847 6.76377 6.83621 23.50845 23.67215 23.69033 23.76578 23.86871 23.88768 23.90745 23.92715 23.94812 23.95105 23.96579 24.00200 24.05918 24.07197 24.09258 24.10718 24.15685 24.18924 35.50396 35.57306 35.66160 50.03904 66.76551 66.77147 66.79459 66.82128 66.83712 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 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.086727 -0.114503 -0.179991 -0.202061 -0.211900 -0.430947 0.035774 0.070086 -0.148295 0.714204 0.050962 0.970194 1.706974 -0.710028 -0.562035 0.111585 -0.498809 -0.054444 -0.698060 -0.937941 -0.415704 -0.252558 -0.174489 -0.290122 -0.080811 -0.068516 0.090198 0.325970 0.184971 0.158900 0.168000 0.177148 0.190170 0.251400 0.162051 0.163658 0.201356 0.182378 0.201959 -0.00000 4.0520 0.4534 0.7466 4.1451 -114.2815 -166.1928 -157.6262 -25.7111 8.7051 -3.1422 31.7520 -20.1593 -11.5927 -25.7111 8.7051 -3.1422 215.6124 7.6548 -12.3214 -5.0843 -13.5036 65.5186 18.2990 -39.8753 -34.3597 -10.5167 -5598.6519 -4263.8998 -1182.8844 -291.2905 331.1069 -175.2828 -45.2234 28.4008 22.5021 -1960.3962 -1321.7648 -1005.4445 -100.8860 -34.2074 13.0142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-09-06T00:00:00.000 0 Wavefunction fluxapyroxadCONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1432.2856052 RMSD=3.570e-09 Dipole=1.6066905,-0.0124769,-0.279084 Quadrupole=18.4641852,-10.3717593,-8.0924259,22.4634524,-8.4798331,-2.7100763 PG=C01 [X(C18H12F5N3O1)] 0 0.4920045539 1.5104599964 1.2725390488 0 1.6794739587 0.4183041043 2.7701147776 0 -1.2861584099 2.0990318775 -2.5485934217 0 -4.2362043249 1.9766300809 1.1061699789 0 -3.1159815098 3.3259337546 -0.9643441243 0 2.3943374397 -2.4270986455 -0.7972103575 0 0.7041689589 -1.3550704397 0.3075941918 0 4.4708741505 1.1649185291 -0.4946760765 0 3.7525461758 1.7742609728 0.4660624777 0 -1.6283713906 -2.0067452099 0.0654209069 0 -0.2817942403 -2.3709657162 0.2727325278 0 2.7955538496 -0.2115673494 -0.0906504351 0 -2.0219141717 -0.5980941666 -0.212050314 0 2.7326760576 0.9570926644 0.7195151533 0 1.9604107246 -1.426252594 -0.2215369241 0 3.9425253395 -0.0200614938 -0.8500189129 0 -2.6110125358 -3.0018151458 0.1292541631 0 0.0532222021 -3.7067678283 0.514356075 0 -2.9722229134 0.0363097416 0.5969453552 0 -1.4507385637 0.101674741 -1.2841661461 0 -2.2750368361 -4.3324077323 0.3590714193 0 1.7825034377 1.3785953512 1.7829589427 0 -0.9381556933 -4.6820258755 0.5460689612 0 5.6704362511 1.802615892 -1.0228636795 0 -1.8266263885 1.409647363 -1.5206988094 0 -3.328791791 1.3456422738 0.3300087266 0 -2.7648277182 2.0513086668 -0.7231639645 0 0.374698733 -0.4420471382 0.588769177 0 4.389726813 -0.6459721242 -1.6052133393 0 -3.6470644415 -2.7234930084 -0.0284710432 0 1.0863417419 -3.9714280898 0.6909325604 0 -3.4235324428 -0.4701257358 1.4408676786 0 -0.7204428965 -0.3599686816 -1.9364786462 0 2.0590882828 2.3260332508 2.2429962466 0 -3.0502775694 -5.0895154442 0.3892497832 0 -0.6635695652 -5.7144213349 0.7313924759 0 6.3880893701 1.9537066183 -0.2155386233 0 6.1012935403 1.1517666237 -1.7817126346 0 5.4073847699 2.7632193456 -1.4672728695 Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C18H12F5N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.492,1.5105,1.2725;1.6795,.4183,2.7701;-1.2862,2.099,-2.5486;-4.2362,1.9766,1.1062;-3.116,3.3259,-.9643;2.3943,-2.4271,-.7972;.7042,-1.3551,.3076;4.4709,1.1649,-.4947;3.7525,1.7743,.4661;-1.6284,-2.0067,.0654;-.2818,-2.371,.2727;2.7956,-.2116,-.0906;-2.0219,-.5981,-.212;2.7327,.9571,.7195;1.9604,-1.4263,-.2215;3.9425,-.0201,-.85;-2.611,-3.0018,.1293;.0532,-3.7068,.5144;-2.9722,.0363,.5969;-1.4507,.1017,-1.2842;-2.275,-4.3324,.3591;1.7825,1.3786,1.783;-.9382,-4.682,.5461;5.6704,1.8026,-1.0229;-1.8266,1.4096,-1.5207;-3.3288,1.3456,.33;-2.7648,2.0513,-.7232;.3747,-.442,.5888;4.3897,-.646,-1.6052;-3.6471,-2.7235,-.0285;1.0863,-3.9714,.6909;-3.4235,-.4701,1.4409;-.7204,-.36,-1.9365;2.0591,2.326,2.243;-3.0503,-5.0895,.3892;-.6636,-5.7144,.7314;6.3881,1.9537,-.2155;6.1013,1.1518,-1.7817;5.4074,2.7632,-1.4673; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 fluxapyroxad CONF4 octanol 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 19 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 693 A 666 A 666 1068 693 97 97 2504.2799344997 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 -0.0411973068 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.201277 0.000000 4.255506 6.317316 0.000000 4.754046 6.339743 4.698409 0.000000 4.617050 6.737721 2.713556 2.713402 0.000000 4.838089 4.618783 6.090915 8.184117 7.967994 0.000000 3.031072 3.187489 4.904083 6.012091 6.174397 2.286156 0.000000 4.367362 4.359840 6.183411 8.890152 7.902592 4.160062 4.602396 0.000000 3.369143 3.383032 5.880661 8.016909 7.185431 4.592604 4.371548 1.345478 0.000000 4.280638 4.913051 4.879302 4.873523 5.631240 4.135579 2.433942 6.897388 6.588687 0.000000 4.082137 4.226525 5.380475 5.935787 6.482101 2.882639 1.416115 5.973211 5.787589 1.410285 0.000000 3.182767 3.134701 5.295350 7.460979 6.944315 2.359826 2.416628 2.205595 2.273605 4.776833 3.776919 0.000000 3.601360 4.860725 3.643523 3.642800 4.142575 4.815698 2.876556 6.733824 6.279514 1.488679 2.531029 4.834474 0.000000 2.373322 2.367380 5.304299 7.053669 6.530971 3.723933 3.103324 2.130442 1.331216 5.313277 4.512496 1.423407 5.088472 0.000000 3.607320 3.525804 5.327573 7.193084 6.993196 1.233444 1.364987 3.618176 3.732001 3.646735 2.482794 1.479884 4.067536 2.676249 0.000000 4.330571 4.291729 5.891931 8.643210 7.812251 2.862429 3.689074 1.345213 2.233328 5.984967 4.963083 1.388834 6.026248 2.209525 2.510207 0.000000 5.594322 6.089305 5.911408 5.327338 6.441379 5.122711 3.705941 8.240393 7.963619 1.399937 2.417398 6.088087 2.498279 6.676554 4.848027 7.266271 0.000000 5.290259 4.974873 6.699471 7.144959 7.854253 2.972975 2.448870 6.653354 6.612791 2.432977 1.398208 4.483619 3.807586 5.382672 3.062622 5.529919 2.782698 0.000000 3.824973 5.148482 4.122141 2.371034 3.644162 6.067291 3.941512 7.606911 6.946951 2.502504 3.624706 5.813904 1.400010 5.780029 5.209595 7.064745 3.095062 4.813602 0.000000 3.506518 5.131830 2.369662 4.121648 3.642961 4.627789 3.049497 6.067889 5.738904 2.509656 3.147112 4.421945 1.401910 4.716719 3.885831 5.412079 3.602172 4.472227 2.420283 0.000000 6.529169 6.634798 7.127118 6.648932 7.817212 5.173997 4.212227 8.743958 8.581061 2.431689 2.797807 6.549387 3.786205 7.292868 5.169319 7.662657 1.391464 2.415849 4.430389 4.800082 0.000000 1.394024 1.381033 5.357057 6.086093 5.944321 4.638418 3.288227 3.529960 2.402465 5.103385 4.538867 2.658063 4.728737 1.487079 3.452076 3.681645 6.420726 5.519120 5.080923 4.635907 7.148891 0.000000 6.396874 6.149124 7.461956 7.451747 8.435146 4.242005 3.717894 8.032902 7.980772 2.804380 2.417958 5.859266 4.292758 6.730880 4.426168 6.892316 2.407341 1.391030 5.138357 5.147455 1.394436 6.757441 0.000000 5.671894 5.677216 7.128108 10.134327 8.917682 5.354832 6.033648 1.457597 2.428170 8.304709 7.384199 3.631928 8.098956 3.518697 4.983172 2.517480 9.643253 8.016823 8.968789 7.326159 10.133055 4.813362 9.390720 0.000000 3.631582 5.629084 1.350527 3.609429 2.375736 5.749834 4.170281 6.385227 5.933576 3.771846 4.460486 5.102737 2.404522 5.100059 4.906302 5.981387 4.774789 5.818332 2.771798 1.381315 6.058532 4.892948 6.493796 7.523843 0.000000 3.938783 5.647725 3.609196 1.350544 2.375330 6.946827 4.853774 7.845225 7.095602 3.768281 4.806314 6.333203 2.404136 6.086385 5.996938 7.491973 4.410884 6.082668 1.383021 2.771299 5.775075 5.313896 6.488036 9.111816 2.384474 0.000000 3.857759 5.884005 2.349667 2.348827 1.343929 6.832174 4.969891 7.293372 6.630775 4.287330 5.168537 6.036433 2.798659 5.788020 5.888373 7.021058 5.126825 6.529036 2.417834 2.417152 6.493301 5.235591 7.091225 8.444249 1.388529 1.387513 0.000000 2.072097 2.683451 4.365613 5.232411 5.366068 3.152826 1.010555 4.531539 4.041897 2.595084 2.061938 2.524930 2.531682 2.744949 2.034635 3.870087 3.959550 3.281354 3.380943 2.671281 4.712618 2.592825 4.438787 5.973333 3.567136 4.120514 4.218367 0.000000 5.303197 5.255630 6.375005 9.414687 8.516009 2.794076 4.212480 2.125842 3.248648 6.392201 5.322161 2.241427 6.561428 3.274141 2.902581 1.077994 7.587406 5.715445 7.714487 5.896871 7.865577 4.730349 7.021686 2.823992 6.547959 8.202874 7.696817 4.579912 0.000000 6.062250 6.787856 5.931411 4.870899 6.144385 6.097323 4.573702 9.013214 8.673442 2.144217 3.397064 6.915271 2.681816 7.403194 5.758809 8.098479 1.084317 3.866990 2.909135 3.792386 2.149711 7.041918 3.391774 10.406262 4.756426 4.097276 4.905066 4.664822 8.449392 0.000000 5.544601 4.893317 7.278308 7.992579 8.582013 2.512046 2.671766 6.264406 6.338151 3.408946 2.146664 4.203431 4.675042 5.196302 2.841569 5.113278 3.863426 1.081000 5.704625 5.189216 3.396955 5.504536 2.150471 7.569056 6.506356 6.920615 7.287286 3.601861 5.219511 4.947729 0.000000 4.391183 5.347605 5.204300 2.599822 4.504409 6.533479 4.370967 8.291041 7.581795 2.734165 3.853343 6.410104 2.170955 6.360519 5.715296 7.727194 2.964788 4.839638 1.082757 3.412430 4.172115 5.535125 4.971706 9.692038 3.854158 2.130727 3.387411 3.892739 8.387881 2.699368 5.758514 0.000000 3.907215 5.340162 2.596421 5.203651 4.502169 3.908045 2.838241 5.599451 5.507701 2.746600 3.019460 3.973832 2.173519 4.551152 3.356332 4.799917 3.849787 4.219741 3.412592 1.082570 4.844232 4.808488 4.989050 6.808436 2.127923 3.853512 3.386134 2.753715 5.128876 4.218039 4.817717 4.327273 0.000000 2.015614 2.015289 5.848208 6.406650 6.169942 5.652213 4.374027 3.828805 2.515899 6.091975 5.605664 3.525295 5.588592 2.156088 4.490357 4.314886 7.393491 6.588352 5.767704 5.450461 8.165087 1.088932 7.808708 4.897105 5.486706 5.800857 5.669545 3.638118 5.391976 7.950941 6.558442 6.206532 5.692839 0.000000 7.542389 7.640363 7.963558 7.200751 8.523868 6.175758 5.296094 9.821761 9.664147 3.410301 3.881828 7.628789 4.646715 8.373356 6.236951 8.725505 2.149196 3.399905 5.130625 5.683951 1.084030 8.193574 2.156780 11.204748 6.883629 6.441454 7.232587 5.776611 8.892504 2.475623 4.295667 4.752261 5.762443 9.194148 0.000000 7.336696 6.874341 8.496821 8.488607 9.519342 4.742775 4.588491 8.671279 8.697864 3.888602 3.396295 6.551541 5.376987 7.486236 5.116809 7.492844 3.393131 2.142794 6.198295 6.205569 2.155322 7.576276 1.084243 9.985134 7.561546 7.557051 8.175426 5.375525 7.528925 4.292352 2.470193 5.968533 5.982552 8.622455 2.490772 0.000000 6.097102 5.782962 8.022365 10.706216 9.631775 5.956497 6.597623 2.091846 2.728162 8.945824 7.964204 4.196465 8.788621 3.902513 5.570323 3.206105 10.279101 8.526679 9.589160 8.125221 10.718916 5.053332 9.913973 1.090701 8.335526 9.751161 9.167502 6.522838 3.561317 11.073188 8.002340 10.241414 7.671112 4.992321 11.792180 10.460533 0.000000 6.396971 6.388238 7.487314 10.764949 9.505433 5.245860 6.307011 2.077235 3.310076 8.551948 7.574576 3.955539 8.456498 4.200193 5.121254 2.627073 9.839122 8.090516 9.446214 7.640905 10.238263 5.604488 9.434275 1.088620 7.936406 9.665581 8.974286 6.399478 2.488469 10.635882 7.583590 10.185179 6.988947 5.823797 11.287955 9.961105 1.782768 0.000000 5.765149 6.111579 6.812776 10.012000 8.556714 6.038778 6.498515 2.092262 2.730259 8.637336 7.858386 4.191194 8.250363 3.898487 5.566432 3.205225 10.003960 8.628710 9.050683 7.358750 10.616170 5.061715 9.987548 1.090621 7.359751 9.031087 8.236842 6.311020 3.560511 10.684438 8.287626 9.843622 6.893818 5.016804 11.689490 10.656501 1.784357 1.782459 0.000000 C18H12F5N3O 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5824,-1.3767,-1.4114;1.619,.0162,-2.7644;-1.0916,-2.6096,2.3017;-4.0514,-2.4372,-1.3432;-2.7635,-3.8646,.5716;1.9941,2.5045,1.1087;.444,1.3649,-.1262;4.4965,-.7469,.4208;3.8543,-1.327,-.6094;-1.95,1.6928,.1664;-.6596,2.2412,.0143;2.6623,.4498,.1596;-2.1655,.2241,.2788;2.7402,-.6181,-.7783;1.6843,1.5297,.4194;3.8277,.316,.9031;-3.0482,2.5601,.2064;-.4931,3.6268,-.0714;-3.034,-.4265,-.6057;-1.5073,-.5172,1.2701;-2.88,3.9394,.1319;1.8443,-1.0299,-1.8914;-1.5973,4.4698,-.0018;5.768,-1.2879,.8846;-1.7178,-1.8798,1.3535;-3.2251,-1.7915,-.4921;-2.5734,-2.5374,.4797;.2283,.4562,-.512;4.1978,.9024,1.7285;-4.0412,2.1403,.3219;.4986,4.0349,-.2072;-3.5483,.1131,-1.391;-.8365,-.0462,1.9773;2.2335,-1.8777,-2.4532;-3.7428,4.5938,.1804;-1.4531,5.5425,-.0664;6.495,-1.2568,.0721;6.1189,-.6793,1.7163;5.6276,-2.3178,1.2149; 0.2211065 0.1517265 0.1093061 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= 666 RedAO= T EigKep= 1.74D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 8.86D-07 NBFU= 662 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= 689 689 689 689 689 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1432.28560524377 -1432.28560524 1 1.427057585041e+03 -8.370365969409e+03 3.006780467851e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323647452 LenY= 11323166510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3126 287.49 0.3389 0.000 97 98 0.68869 -1432.12711881 2 Singlet-A 4.5558 272.14 0.0503 0.000 96 98 -0.35965 97 98 0.11161 97 99 0.57147 3 Singlet-A 4.7980 258.41 0.2069 0.000 91 98 0.20235 91 99 0.10424 93 98 0.23893 94 98 -0.22908 96 98 0.42922 97 99 0.31354 4 Singlet-A 4.9178 252.11 0.0027 0.000 95 98 -0.26216 95 99 0.17004 96 99 0.13661 96 100 -0.13865 97 100 0.56413 5 Singlet-A 4.9965 248.14 0.2064 0.000 91 98 -0.26582 93 98 -0.25779 93 99 -0.12162 94 98 0.28903 96 98 0.34933 97 99 0.23132 97 100 0.11822 6 Singlet-A 5.2016 238.36 0.0159 0.000 93 98 -0.11368 94 98 0.10247 95 98 -0.27672 96 99 0.37691 96 100 -0.18832 97 100 -0.34156 97 101 -0.24726 7 Singlet-A 5.2480 236.25 0.0669 0.000 95 98 -0.25129 96 98 -0.14552 96 100 -0.14705 97 100 -0.12528 97 101 0.56151 97 102 -0.15235 8 Singlet-A 5.3191 233.09 0.1024 0.000 95 98 0.30151 96 99 0.51712 96 100 0.20796 97 100 0.12206 97 101 0.16885 97 104 -0.11040 9 Singlet-A 5.3671 231.01 0.0673 0.000 92 98 -0.10477 93 98 -0.25236 94 98 -0.16571 96 98 0.12984 97 101 0.24062 97 102 0.48819 97 103 -0.17364 97 104 0.13055 10 Singlet-A 5.4323 228.23 0.0876 0.000 91 98 0.16392 92 98 -0.14359 93 98 0.25655 93 99 0.12785 94 98 0.52050 96 99 -0.10053 97 102 0.16060 97 104 0.14138 PT23800.800S Tue Sep 6 09:23:42 2022 -24.71995 -24.71384 -24.71367 -24.70458 -24.70172 -19.10569 -14.41728 -14.35867 -14.35859 -10.35236 -10.29937 -10.28616 -10.28530 -10.28511 -10.23149 -10.22944 -10.22811 -10.21415 -10.21259 -10.20044 -10.19983 -10.19820 -10.19818 -10.18303 -10.18066 -10.18003 -10.17787 -1.26758 -1.26562 -1.25239 -1.24603 -1.21043 -1.08266 -1.05689 -0.95542 -0.89891 -0.87651 -0.86339 -0.81927 -0.80262 -0.78015 -0.76309 -0.75629 -0.74722 -0.70551 -0.66636 -0.66393 -0.65670 -0.62939 -0.61621 -0.60472 -0.59035 -0.58585 -0.57404 -0.56481 -0.56217 -0.56163 -0.55086 -0.53720 -0.52042 -0.51758 -0.51183 -0.49645 -0.49465 -0.48773 -0.48690 -0.47870 -0.47362 -0.46853 -0.45534 -0.45281 -0.45095 -0.44273 -0.44016 -0.43640 -0.43061 -0.42607 -0.42260 -0.41734 -0.41190 -0.40533 -0.40367 -0.39005 -0.38536 -0.37733 -0.36899 -0.36317 -0.35882 -0.33404 -0.31420 -0.28761 -0.28553 -0.28027 -0.27310 -0.27140 -0.25457 -0.23632 -0.05452 -0.04051 -0.02738 -0.02251 -0.01543 -0.00992 -0.00194 0.00620 0.01269 0.02026 0.02658 0.02851 0.03123 0.03990 0.04299 0.04551 0.04885 0.05203 0.05535 0.05817 0.06240 0.06455 0.06861 0.07250 0.07701 0.07778 0.08149 0.08347 0.08926 0.09642 0.09867 0.10281 0.10786 0.10913 0.11445 0.11595 0.11784 0.11896 0.12368 0.12675 0.13092 0.13563 0.13957 0.14099 0.14273 0.14923 0.15057 0.15172 0.15562 0.15831 0.16055 0.16300 0.16604 0.16905 0.17257 0.17364 0.17672 0.18288 0.18348 0.18477 0.18733 0.18897 0.19079 0.19733 0.19828 0.19964 0.20326 0.20569 0.20589 0.21154 0.21383 0.21608 0.21969 0.22163 0.22211 0.22351 0.22968 0.23240 0.23372 0.23546 0.24096 0.24177 0.24655 0.24744 0.25274 0.25497 0.25561 0.25884 0.26204 0.26429 0.26627 0.27426 0.27444 0.27639 0.27858 0.28306 0.28356 0.28903 0.29158 0.29766 0.30072 0.30321 0.30593 0.30966 0.31206 0.31307 0.32260 0.32467 0.32661 0.33083 0.33164 0.33905 0.34273 0.34514 0.34671 0.35112 0.35249 0.35655 0.35745 0.36248 0.36676 0.37076 0.37511 0.37949 0.38573 0.38891 0.39290 0.39408 0.40175 0.40206 0.40474 0.40833 0.41058 0.41270 0.41812 0.42415 0.43258 0.43648 0.44914 0.45574 0.46384 0.46482 0.47268 0.48402 0.48976 0.49323 0.49523 0.50232 0.51377 0.51784 0.52113 0.52791 0.53053 0.54301 0.54410 0.55032 0.55454 0.56142 0.56866 0.57613 0.57965 0.59073 0.59196 0.60197 0.60553 0.60762 0.61386 0.61684 0.61973 0.62595 0.62892 0.63764 0.64321 0.64933 0.65781 0.66354 0.66720 0.67349 0.67694 0.68267 0.69092 0.69379 0.69527 0.69845 0.70432 0.70749 0.71295 0.71674 0.72237 0.72461 0.73015 0.73323 0.73845 0.74445 0.74784 0.76637 0.76742 0.77288 0.78161 0.79414 0.80083 0.80728 0.80866 0.81138 0.82158 0.82404 0.83299 0.83910 0.84755 0.84790 0.85811 0.86091 0.87043 0.88669 0.89033 0.89204 0.90236 0.90853 0.91142 0.92287 0.92898 0.93267 0.94053 0.95203 0.96267 0.97213 0.97525 0.98242 0.98548 0.99407 0.99999 1.00633 1.01952 1.02014 1.02490 1.03504 1.04070 1.04887 1.05186 1.05708 1.06563 1.07423 1.08438 1.09199 1.09851 1.11111 1.12392 1.12481 1.13276 1.13480 1.13943 1.15737 1.16672 1.18339 1.19045 1.19537 1.21205 1.21248 1.22837 1.24665 1.27094 1.27586 1.30021 1.31079 1.32126 1.32695 1.34974 1.35764 1.36627 1.38272 1.40255 1.40874 1.41950 1.42217 1.42969 1.43914 1.44063 1.44509 1.45135 1.45969 1.46747 1.47503 1.48072 1.49628 1.49838 1.50150 1.50474 1.51038 1.51704 1.52286 1.53274 1.53774 1.54072 1.54292 1.55169 1.55260 1.55502 1.56094 1.56726 1.57738 1.58121 1.58307 1.59178 1.59523 1.61024 1.61355 1.61747 1.62394 1.63460 1.64641 1.65871 1.66339 1.66535 1.68285 1.69369 1.70912 1.71276 1.72778 1.73449 1.75268 1.75413 1.76261 1.77534 1.78183 1.79161 1.79388 1.80330 1.81716 1.82504 1.84091 1.84433 1.85947 1.86826 1.87575 1.88703 1.89248 1.90448 1.91231 1.91867 1.92508 1.93350 1.94159 1.94407 1.96067 1.96994 1.97507 1.98256 1.98927 1.99762 1.99998 2.01296 2.01712 2.03387 2.04028 2.04399 2.05412 2.06580 2.06908 2.07243 2.08442 2.08931 2.10663 2.12016 2.15299 2.15922 2.16138 2.17708 2.18104 2.19187 2.19486 2.22524 2.22845 2.25010 2.26245 2.27030 2.30073 2.32292 2.33978 2.35032 2.36310 2.37546 2.38106 2.39459 2.39998 2.42011 2.44649 2.46798 2.47963 2.48123 2.49456 2.51002 2.51881 2.53453 2.54875 2.57901 2.58587 2.58795 2.60410 2.63725 2.66031 2.68310 2.69592 2.70090 2.71171 2.71275 2.71964 2.72598 2.73651 2.74456 2.75040 2.75669 2.75921 2.77301 2.77824 2.78858 2.79319 2.80445 2.80515 2.81093 2.83826 2.84434 2.84870 2.85864 2.86173 2.87585 2.88531 2.91652 2.92425 2.93111 2.93937 2.94635 2.96370 2.97931 2.98806 3.01339 3.01900 3.02900 3.03470 3.05663 3.06815 3.08515 3.11050 3.11308 3.12763 3.13809 3.15444 3.17675 3.19337 3.22822 3.23460 3.25583 3.30066 3.34456 3.35485 3.35903 3.37439 3.39334 3.40727 3.42158 3.43408 3.48361 3.53307 3.55235 3.58348 3.61866 3.62961 3.63631 3.67282 3.68460 3.68732 3.72752 3.74665 3.75801 3.76873 3.77131 3.77496 3.77602 3.78020 3.81443 3.82250 3.82783 3.83007 3.85111 3.85579 3.86456 3.89670 3.92871 3.93079 3.94508 3.96482 3.98477 4.00399 4.00603 4.00782 4.01495 4.02975 4.04579 4.07237 4.10243 4.11630 4.11895 4.13511 4.18732 4.19452 4.21946 4.29394 4.37472 4.41757 4.60501 4.77339 4.77841 4.84258 4.86595 4.86762 4.88704 4.91519 4.94863 4.98830 5.11273 5.11911 5.27974 5.43781 5.79610 6.30360 6.32403 6.35183 6.37758 6.37910 6.39632 6.41778 6.43610 6.48389 6.49391 6.58927 6.63000 6.68847 6.76377 6.83621 23.50845 23.67215 23.69033 23.76578 23.86871 23.88768 23.90745 23.92715 23.94812 23.95105 23.96579 24.00200 24.05918 24.07197 24.09258 24.10718 24.15685 24.18924 35.50396 35.57306 35.66160 50.03904 66.76551 66.77147 66.79459 66.82128 66.83712 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 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.086727 -0.114503 -0.179991 -0.202061 -0.211900 -0.430947 0.035774 0.070086 -0.148295 0.714204 0.050962 0.970194 1.706974 -0.710028 -0.562035 0.111585 -0.498808 -0.054444 -0.698060 -0.937941 -0.415704 -0.252558 -0.174489 -0.290122 -0.080811 -0.068516 0.090199 0.325970 0.184971 0.158900 0.168000 0.177148 0.190170 0.251400 0.162051 0.163658 0.201356 0.182378 0.201959 -0.00000 4.0520 0.4534 0.7466 4.1451 -114.2815 -166.1928 -157.6262 -25.7111 8.7051 -3.1422 31.7520 -20.1593 -11.5927 -25.7111 8.7051 -3.1422 215.6124 7.6548 -12.3214 -5.0843 -13.5036 65.5186 18.2989 -39.8753 -34.3597 -10.5167 -5598.6519 -4263.8998 -1182.8844 -291.2906 331.1069 -175.2829 -45.2235 28.4008 22.5021 -1960.3962 -1321.7648 -1005.4445 -100.8860 -34.2075 13.0141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-09-06T00:00:00.000 0 Electronic spectrum fluxapyroxad CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1432.2856052 RMSD=5.926e-09 PG=C01 [X(C18H12F5N3O1)] 0 0.4920045539 1.5104599964 1.2725390488 0 1.6794739587 0.4183041043 2.7701147776 0 -1.2861584099 2.0990318775 -2.5485934217 0 -4.2362043249 1.9766300809 1.1061699789 0 -3.1159815098 3.3259337546 -0.9643441243 0 2.3943374397 -2.4270986455 -0.7972103575 0 0.7041689589 -1.3550704397 0.3075941918 0 4.4708741505 1.1649185291 -0.4946760765 0 3.7525461758 1.7742609728 0.4660624777 0 -1.6283713906 -2.0067452099 0.0654209069 0 -0.2817942403 -2.3709657162 0.2727325278 0 2.7955538496 -0.2115673494 -0.0906504351 0 -2.0219141717 -0.5980941666 -0.212050314 0 2.7326760576 0.9570926644 0.7195151533 0 1.9604107246 -1.426252594 -0.2215369241 0 3.9425253395 -0.0200614938 -0.8500189129 0 -2.6110125358 -3.0018151458 0.1292541631 0 0.0532222021 -3.7067678283 0.514356075 0 -2.9722229134 0.0363097416 0.5969453552 0 -1.4507385637 0.101674741 -1.2841661461 0 -2.2750368361 -4.3324077323 0.3590714193 0 1.7825034377 1.3785953512 1.7829589427 0 -0.9381556933 -4.6820258755 0.5460689612 0 5.6704362511 1.802615892 -1.0228636795 0 -1.8266263885 1.409647363 -1.5206988094 0 -3.328791791 1.3456422738 0.3300087266 0 -2.7648277182 2.0513086668 -0.7231639645 0 0.374698733 -0.4420471382 0.588769177 0 4.389726813 -0.6459721242 -1.6052133393 0 -3.6470644415 -2.7234930084 -0.0284710432 0 1.0863417419 -3.9714280898 0.6909325604 0 -3.4235324428 -0.4701257358 1.4408676786 0 -0.7204428965 -0.3599686816 -1.9364786462 0 2.0590882828 2.3260332508 2.2429962466 0 -3.0502775694 -5.0895154442 0.3892497832 0 -0.6635695652 -5.7144213349 0.7313924759 0 6.3880893701 1.9537066183 -0.2155386233 0 6.1012935403 1.1517666237 -1.7817126346 0 5.4073847699 2.7632193456 -1.4672728695 Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C18H12F5N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.492,1.5105,1.2725;1.6795,.4183,2.7701;-1.2862,2.099,-2.5486;-4.2362,1.9766,1.1062;-3.116,3.3259,-.9643;2.3943,-2.4271,-.7972;.7042,-1.3551,.3076;4.4709,1.1649,-.4947;3.7525,1.7743,.4661;-1.6284,-2.0067,.0654;-.2818,-2.371,.2727;2.7956,-.2116,-.0906;-2.0219,-.5981,-.212;2.7327,.9571,.7195;1.9604,-1.4263,-.2215;3.9425,-.0201,-.85;-2.611,-3.0018,.1293;.0532,-3.7068,.5144;-2.9722,.0363,.5969;-1.4507,.1017,-1.2842;-2.275,-4.3324,.3591;1.7825,1.3786,1.783;-.9382,-4.682,.5461;5.6704,1.8026,-1.0229;-1.8266,1.4096,-1.5207;-3.3288,1.3456,.33;-2.7648,2.0513,-.7232;.3747,-.442,.5888;4.3897,-.646,-1.6052;-3.6471,-2.7235,-.0285;1.0863,-3.9714,.6909;-3.4235,-.4701,1.4409;-.7204,-.36,-1.9365;2.0591,2.326,2.243;-3.0503,-5.0895,.3892;-.6636,-5.7144,.7314;6.3881,1.9537,-.2155;6.1013,1.1518,-1.7817;5.4074,2.7632,-1.4673; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/octano #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fluxapyroxad CONF4 octanol 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 19 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1323 A 1161 A 1161 1698 1323 97 97 2504.2799344997 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 -0.0411973068 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.201277 0.000000 4.255506 6.317316 0.000000 4.754046 6.339743 4.698409 0.000000 4.617050 6.737721 2.713556 2.713402 0.000000 4.838089 4.618783 6.090915 8.184117 7.967994 0.000000 3.031072 3.187489 4.904083 6.012091 6.174397 2.286156 0.000000 4.367362 4.359840 6.183411 8.890152 7.902592 4.160062 4.602396 0.000000 3.369143 3.383032 5.880661 8.016909 7.185431 4.592604 4.371548 1.345478 0.000000 4.280638 4.913051 4.879302 4.873523 5.631240 4.135579 2.433942 6.897388 6.588687 0.000000 4.082137 4.226525 5.380475 5.935787 6.482101 2.882639 1.416115 5.973211 5.787589 1.410285 0.000000 3.182767 3.134701 5.295350 7.460979 6.944315 2.359826 2.416628 2.205595 2.273605 4.776833 3.776919 0.000000 3.601360 4.860725 3.643523 3.642800 4.142575 4.815698 2.876556 6.733824 6.279514 1.488679 2.531029 4.834474 0.000000 2.373322 2.367380 5.304299 7.053669 6.530971 3.723933 3.103324 2.130442 1.331216 5.313277 4.512496 1.423407 5.088472 0.000000 3.607320 3.525804 5.327573 7.193084 6.993196 1.233444 1.364987 3.618176 3.732001 3.646735 2.482794 1.479884 4.067536 2.676249 0.000000 4.330571 4.291729 5.891931 8.643210 7.812251 2.862429 3.689074 1.345213 2.233328 5.984967 4.963083 1.388834 6.026248 2.209525 2.510207 0.000000 5.594322 6.089305 5.911408 5.327338 6.441379 5.122711 3.705941 8.240393 7.963619 1.399937 2.417398 6.088087 2.498279 6.676554 4.848027 7.266271 0.000000 5.290259 4.974873 6.699471 7.144959 7.854253 2.972975 2.448870 6.653354 6.612791 2.432977 1.398208 4.483619 3.807586 5.382672 3.062622 5.529919 2.782698 0.000000 3.824973 5.148482 4.122141 2.371034 3.644162 6.067291 3.941512 7.606911 6.946951 2.502504 3.624706 5.813904 1.400010 5.780029 5.209595 7.064745 3.095062 4.813602 0.000000 3.506518 5.131830 2.369662 4.121648 3.642961 4.627789 3.049497 6.067889 5.738904 2.509656 3.147112 4.421945 1.401910 4.716719 3.885831 5.412079 3.602172 4.472227 2.420283 0.000000 6.529169 6.634798 7.127118 6.648932 7.817212 5.173997 4.212227 8.743958 8.581061 2.431689 2.797807 6.549387 3.786205 7.292868 5.169319 7.662657 1.391464 2.415849 4.430389 4.800082 0.000000 1.394024 1.381033 5.357057 6.086093 5.944321 4.638418 3.288227 3.529960 2.402465 5.103385 4.538867 2.658063 4.728737 1.487079 3.452076 3.681645 6.420726 5.519120 5.080923 4.635907 7.148891 0.000000 6.396874 6.149124 7.461956 7.451747 8.435146 4.242005 3.717894 8.032902 7.980772 2.804380 2.417958 5.859266 4.292758 6.730880 4.426168 6.892316 2.407341 1.391030 5.138357 5.147455 1.394436 6.757441 0.000000 5.671894 5.677216 7.128108 10.134327 8.917682 5.354832 6.033648 1.457597 2.428170 8.304709 7.384199 3.631928 8.098956 3.518697 4.983172 2.517480 9.643253 8.016823 8.968789 7.326159 10.133055 4.813362 9.390720 0.000000 3.631582 5.629084 1.350527 3.609429 2.375736 5.749834 4.170281 6.385227 5.933576 3.771846 4.460486 5.102737 2.404522 5.100059 4.906302 5.981387 4.774789 5.818332 2.771798 1.381315 6.058532 4.892948 6.493796 7.523843 0.000000 3.938783 5.647725 3.609196 1.350544 2.375330 6.946827 4.853774 7.845225 7.095602 3.768281 4.806314 6.333203 2.404136 6.086385 5.996938 7.491973 4.410884 6.082668 1.383021 2.771299 5.775075 5.313896 6.488036 9.111816 2.384474 0.000000 3.857759 5.884005 2.349667 2.348827 1.343929 6.832174 4.969891 7.293372 6.630775 4.287330 5.168537 6.036433 2.798659 5.788020 5.888373 7.021058 5.126825 6.529036 2.417834 2.417152 6.493301 5.235591 7.091225 8.444249 1.388529 1.387513 0.000000 2.072097 2.683451 4.365613 5.232411 5.366068 3.152826 1.010555 4.531539 4.041897 2.595084 2.061938 2.524930 2.531682 2.744949 2.034635 3.870087 3.959550 3.281354 3.380943 2.671281 4.712618 2.592825 4.438787 5.973333 3.567136 4.120514 4.218367 0.000000 5.303197 5.255630 6.375005 9.414687 8.516009 2.794076 4.212480 2.125842 3.248648 6.392201 5.322161 2.241427 6.561428 3.274141 2.902581 1.077994 7.587406 5.715445 7.714487 5.896871 7.865577 4.730349 7.021686 2.823992 6.547959 8.202874 7.696817 4.579912 0.000000 6.062250 6.787856 5.931411 4.870899 6.144385 6.097323 4.573702 9.013214 8.673442 2.144217 3.397064 6.915271 2.681816 7.403194 5.758809 8.098479 1.084317 3.866990 2.909135 3.792386 2.149711 7.041918 3.391774 10.406262 4.756426 4.097276 4.905066 4.664822 8.449392 0.000000 5.544601 4.893317 7.278308 7.992579 8.582013 2.512046 2.671766 6.264406 6.338151 3.408946 2.146664 4.203431 4.675042 5.196302 2.841569 5.113278 3.863426 1.081000 5.704625 5.189216 3.396955 5.504536 2.150471 7.569056 6.506356 6.920615 7.287286 3.601861 5.219511 4.947729 0.000000 4.391183 5.347605 5.204300 2.599822 4.504409 6.533479 4.370967 8.291041 7.581795 2.734165 3.853343 6.410104 2.170955 6.360519 5.715296 7.727194 2.964788 4.839638 1.082757 3.412430 4.172115 5.535125 4.971706 9.692038 3.854158 2.130727 3.387411 3.892739 8.387881 2.699368 5.758514 0.000000 3.907215 5.340162 2.596421 5.203651 4.502169 3.908045 2.838241 5.599451 5.507701 2.746600 3.019460 3.973832 2.173519 4.551152 3.356332 4.799917 3.849787 4.219741 3.412592 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8.236842 6.311020 3.560511 10.684438 8.287626 9.843622 6.893818 5.016804 11.689490 10.656501 1.784357 1.782459 0.000000 C18H12F5N3O 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5824,-1.3767,-1.4114;1.619,.0162,-2.7644;-1.0916,-2.6096,2.3017;-4.0514,-2.4372,-1.3432;-2.7635,-3.8646,.5716;1.9941,2.5045,1.1087;.444,1.3649,-.1262;4.4965,-.7469,.4208;3.8543,-1.327,-.6094;-1.95,1.6928,.1664;-.6596,2.2412,.0143;2.6623,.4498,.1596;-2.1655,.2241,.2788;2.7402,-.6181,-.7783;1.6843,1.5297,.4194;3.8277,.316,.9031;-3.0482,2.5601,.2064;-.4931,3.6268,-.0714;-3.034,-.4265,-.6057;-1.5073,-.5172,1.2701;-2.88,3.9394,.1319;1.8443,-1.0299,-1.8914;-1.5973,4.4698,-.0018;5.768,-1.2879,.8846;-1.7178,-1.8798,1.3535;-3.2251,-1.7915,-.4921;-2.5734,-2.5374,.4797;.2283,.4562,-.512;4.1978,.9024,1.7285;-4.0412,2.1403,.3219;.4986,4.0349,-.2072;-3.5483,.1131,-1.391;-.8365,-.0462,1.9773;2.2335,-1.8777,-2.4532;-3.7428,4.5938,.1804;-1.4531,5.5425,-.0664;6.495,-1.2568,.0721;6.1189,-.6793,1.7163;5.6276,-2.3178,1.2149; 0.2211065 0.1517265 0.1093061 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= 1161 RedAO= T EigKep= 1.12D-06 NBF= 1161 NBsUse= 1155 1.00D-06 EigRej= 9.59D-07 NBFU= 1155 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= 1295 1295 1295 1295 1295 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1432.28928004616 -1432.37887186887 -0.089591822702 -1432.37895039863 -0.000078529761 -1432.37941974621 -0.000469347580 -1432.37948194429 -0.000062198083 -1432.37948516165 -0.000003217364 -1432.37948602826 -0.000000866603 -1432.37948609094 -0.000000062682 -1432.37948609509 -0.000000004154 -1432.37948609555 -0.000000000459 -1432.37948609586 -0.000000000305 -1432.37948609557 0.000000000291 -1432.37948610 12 1.426567821854e+03 -8.370552199456e+03 3.007362580233e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321097884 LenY= 11319346232 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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4.66071 4.67102 4.68522 4.69292 4.69978 4.71016 4.71695 4.72768 4.73172 4.73843 4.74914 4.75130 4.76644 4.77188 4.77904 4.78746 4.79636 4.80721 4.81180 4.82531 4.83971 4.84569 4.85106 4.86026 4.87622 4.90134 4.91377 4.92299 4.93149 4.94240 4.94941 4.96151 4.96488 4.97424 4.98108 4.99896 5.02755 5.03745 5.07126 5.07353 5.09291 5.12429 5.14606 5.16322 5.16950 5.17769 5.19116 5.23014 5.24603 5.25098 5.32552 5.33136 5.33154 5.35623 5.37706 5.39508 5.42317 5.43521 5.44674 5.53121 5.60627 5.61309 5.65414 5.68847 5.70106 5.75745 5.76775 5.78842 5.81194 5.86841 5.88237 5.89554 5.93038 5.97119 5.99122 6.04578 6.06098 6.13601 6.18978 6.22471 6.27950 6.30051 6.38456 6.38667 6.42547 6.44627 6.45250 6.51094 6.52702 6.55790 6.56385 6.60434 6.60633 6.60829 6.61129 6.61484 6.61802 6.61956 6.62256 6.62922 6.64007 6.64294 6.66980 6.68674 6.68982 6.69043 6.69585 6.71112 6.72186 6.73575 6.73945 6.75407 6.76364 6.77205 6.78738 6.81295 6.82881 6.83991 6.86413 6.87828 6.88406 6.89190 6.90899 6.92109 6.93354 6.94191 7.00455 7.02185 7.05016 7.09070 7.09669 7.11549 7.14978 7.16132 7.16745 7.18050 7.18556 7.18729 7.19832 7.20345 7.24676 7.25635 7.27811 7.29768 7.29914 7.30776 7.31473 7.32280 7.32686 7.33487 7.33738 7.35282 7.36587 7.36782 7.37881 7.39092 7.40992 7.41549 7.43371 7.45674 7.46685 7.47252 7.48104 7.49504 7.51854 7.52685 7.54148 7.55357 7.56020 7.57044 7.57792 7.59667 7.61175 7.62152 7.63043 7.64905 7.67355 7.68005 7.68427 7.71012 7.71809 7.72646 7.74472 7.75911 7.77795 7.79415 7.81244 7.81660 7.84483 7.87610 7.87743 7.89255 7.92436 7.93200 7.94176 7.94713 7.97192 7.99134 8.00952 8.03675 8.04760 8.05365 8.07446 8.08650 8.10461 8.12759 8.19368 8.26406 8.28112 8.30377 8.33541 8.34981 8.37163 8.38862 8.41826 8.44916 8.46292 8.49230 8.50857 8.54865 8.57966 8.70395 8.87692 8.89175 8.93402 8.99353 9.06624 9.38106 9.38582 10.16341 10.45081 10.47892 10.50487 10.57836 10.68063 10.77126 10.79952 10.84647 10.95802 11.02361 11.23445 11.39558 11.45956 12.19304 14.42391 14.49122 14.67763 14.85464 15.10745 19.29329 19.31213 19.31882 19.32963 19.33930 19.34269 19.34854 19.35267 19.36179 19.36858 19.38426 19.40041 19.41454 19.41707 19.42733 19.44807 19.45597 19.47097 19.48111 19.51282 19.66956 19.68033 19.75513 19.78635 19.80910 24.05344 24.16050 24.36792 24.39077 24.67809 24.94877 24.95239 24.98495 25.03638 25.13616 25.23476 25.33537 25.37262 25.40805 25.43724 25.46835 25.77116 25.81078 36.13801 36.18343 36.24322 50.45313 66.97231 67.01779 67.02668 67.02911 67.06507 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 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.426027 -0.431043 -0.523174 -0.554953 -0.520176 -0.879036 -0.857414 -0.462315 -0.683069 0.785671 0.372955 0.338905 2.011447 -0.002268 0.551194 0.070096 -0.529367 -0.034643 -0.880770 -0.962204 -0.356953 0.972808 -0.242109 -0.050727 0.274329 0.321178 0.406427 0.411090 0.217131 0.155608 0.155299 0.175163 0.185235 0.195797 0.154378 0.153364 0.159966 0.167978 0.160229 -0.00000 3.9128 0.2011 0.7020 3.9804 -114.3319 -165.2304 -156.6678 -24.6254 8.6181 -3.3702 31.0781 -19.8204 -11.2577 -24.6254 8.6181 -3.3702 210.6928 0.4299 -12.5194 -6.5411 -16.2806 63.8030 17.4105 -40.2313 -33.5032 -11.1415 -5598.0223 -4254.1374 -1174.3816 -269.9787 327.8680 -155.7187 -46.6568 27.0590 19.0974 -1951.8790 -1317.4140 -998.6924 -98.7918 -33.6623 16.4230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-09-06T00:00:00.000 0 Single Point fluxapyroxad CONF4octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1432.3794861 RMSD=3.288e-09 Dipole=1.5399673,0.0806269,-0.2726665 Quadrupole=18.1702163,-10.3636464,-7.8065699,21.6049804,-8.3014829,-2.8508806 PG=C01 [X(C18H12F5N3O1)] 0 0.4920045539 1.5104599964 1.2725390488 0 1.6794739587 0.4183041043 2.7701147776 0 -1.2861584099 2.0990318775 -2.5485934217 0 -4.2362043249 1.9766300809 1.1061699789 0 -3.1159815098 3.3259337546 -0.9643441243 0 2.3943374397 -2.4270986455 -0.7972103575 0 0.7041689589 -1.3550704397 0.3075941918 0 4.4708741505 1.1649185291 -0.4946760765 0 3.7525461758 1.7742609728 0.4660624777 0 -1.6283713906 -2.0067452099 0.0654209069 0 -0.2817942403 -2.3709657162 0.2727325278 0 2.7955538496 -0.2115673494 -0.0906504351 0 -2.0219141717 -0.5980941666 -0.212050314 0 2.7326760576 0.9570926644 0.7195151533 0 1.9604107246 -1.426252594 -0.2215369241 0 3.9425253395 -0.0200614938 -0.8500189129 0 -2.6110125358 -3.0018151458 0.1292541631 0 0.0532222021 -3.7067678283 0.514356075 0 -2.9722229134 0.0363097416 0.5969453552 0 -1.4507385637 0.101674741 -1.2841661461 0 -2.2750368361 -4.3324077323 0.3590714193 0 1.7825034377 1.3785953512 1.7829589427 0 -0.9381556933 -4.6820258755 0.5460689612 0 5.6704362511 1.802615892 -1.0228636795 0 -1.8266263885 1.409647363 -1.5206988094 0 -3.328791791 1.3456422738 0.3300087266 0 -2.7648277182 2.0513086668 -0.7231639645 0 0.374698733 -0.4420471382 0.588769177 0 4.389726813 -0.6459721242 -1.6052133393 0 -3.6470644415 -2.7234930084 -0.0284710432 0 1.0863417419 -3.9714280898 0.6909325604 0 -3.4235324428 -0.4701257358 1.4408676786 0 -0.7204428965 -0.3599686816 -1.9364786462 0 2.0590882828 2.3260332508 2.2429962466 0 -3.0502775694 -5.0895154442 0.3892497832 0 -0.6635695652 -5.7144213349 0.7313924759 0 6.3880893701 1.9537066183 -0.2155386233 0 6.1012935403 1.1517666237 -1.7817126346 0 5.4073847699 2.7632193456 -1.4672728695