Gaussian 16 GINC-GANDULLAS APULGAR Optimization benefin CONF13 octanol EM64L-G16RevC.01 17-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 87 87 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H16F3N3O4)] C1[X(C13H16F3N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 319.1520095999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4935,-1.0615,-.0153;4.1955,.29,1.6292;4.54,1.0668,-.343;.2503,3.432,-.9224;.0764,-3.2981,.4093;-1.225,2.6893,.4329;-.855,-2.5947,-1.3819;-1.7201,.041,-.552;-.2567,2.5487,-.273;-.1901,-2.4314,-.3885;-2.593,-.816,.2415;-3.7023,-.0389,.9427;-.3773,.0568,-.3486;-2.3386,.8585,-1.5912;-4.5062,-.953,1.8593;.3882,1.2427,-.2916;.3916,-1.1133,-.1713;-3.1428,.0249,-2.576;2.4485,.0814,.074;1.7598,1.2644,-.1332;1.748,-1.1123,.0814;-5.6559,-.2335,2.5464;3.9213,.0944,.3327;-3.0358,-1.6079,-.3691;-1.996,-1.3016,1.0155;-4.3741,.4166,.2095;-3.2652,.7781,1.5233;-2.9768,1.6327,-1.159;-1.5523,1.3648,-2.1517;-3.8416,-1.3834,2.6145;-4.8963,-1.7966,1.2814;-3.5169,.6772,-3.3659;-2.5293,-.7474,-3.0397;-4.0082,-.4519,-2.1155;2.2756,2.2157,-.111;2.2603,-2.0556,.2175;-6.3739,.1538,1.8209;-6.1962,-.9005,3.2197;-5.2992,.6114,3.1389; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4778927/Gau-37754.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4778927/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/octanol/CONF #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 benefin CONF13 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 16 16 16 16 14 14 14 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 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 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 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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 20 21 22 22 22 23 23 23 9 10 9 10 11 13 14 16 17 12 24 25 15 26 27 16 17 18 28 29 22 30 31 20 21 32 33 34 20 21 23 35 36 37 38 39 1.3359 1.3396 1.336 1.2079 1.2077 1.2065 1.2065 1.4581 1.3582 1.4597 1.4567 1.457 1.5252 1.0936 1.0915 1.5239 1.0937 1.0934 1.4126 1.4113 1.5204 1.0925 1.0904 1.5204 1.0942 1.0944 1.3809 1.3797 1.0906 1.0899 1.0901 1.3844 1.3841 1.4954 1.0824 1.082 1.0917 1.091 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 11 11 13 4 4 6 5 5 7 8 8 8 12 12 24 11 11 11 15 15 26 8 8 16 8 8 8 18 18 28 12 12 12 22 22 30 9 9 13 10 10 13 14 14 14 32 32 33 20 20 21 16 16 19 17 17 19 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 14 14 6 16 16 7 17 17 12 24 25 24 25 25 15 26 27 26 27 27 16 17 17 18 28 29 28 29 29 22 30 31 30 31 31 13 20 20 13 21 21 32 33 34 33 34 34 21 23 23 19 35 35 19 36 36 37 38 39 38 39 39 2 3 19 3 19 19 121.149 117.5708 121.2673 124.4862 117.5781 117.8555 124.6385 117.5568 117.7224 112.7179 111.3546 108.6586 109.3379 107.3643 107.1748 110.7684 110.5316 109.5184 109.2054 109.8584 106.8787 123.4784 123.2108 113.3108 112.2241 111.2754 108.6921 109.6243 107.6391 107.1861 112.7573 109.3085 109.4403 109.4813 109.5056 106.1309 120.8781 115.0984 123.7886 120.9223 114.8586 123.9164 108.8242 111.4931 112.7066 107.9879 107.1748 108.461 119.0803 120.5543 120.3331 119.8525 119.3119 120.7241 119.8132 119.2003 120.86 111.3994 111.3496 111.3738 107.532 107.5182 107.4585 106.9037 107.4425 111.668 106.7625 111.7338 112.0222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 14 14 14 11 11 14 14 11 11 11 13 13 13 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 8 8 17 17 8 8 16 16 8 8 8 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 21 21 23 23 20 20 23 23 20 20 20 21 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 12 24 25 12 24 25 16 17 16 17 18 28 29 18 28 29 13 20 13 20 13 21 13 21 15 26 27 15 26 27 15 26 27 22 30 31 22 30 31 22 30 31 9 20 9 20 10 21 10 21 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 19 35 19 35 19 36 19 36 16 35 16 35 17 36 17 36 1 2 3 1 2 3 124.2657 -112.4257 5.3926 -57.0263 66.2822 -175.8995 -135.6572 44.2599 45.6828 -134.4002 -55.7835 67.4762 -174.7174 122.9228 -113.8174 3.9889 -139.9193 45.4441 43.1876 -131.449 -137.4637 48.6149 45.6807 -128.2407 -174.7143 64.1072 -53.3897 60.8627 -60.3158 -177.8127 -55.0896 -176.2682 66.2349 -178.0462 59.9362 -55.9032 -56.0877 -178.1053 66.0553 60.8299 -61.1877 -177.0271 8.269 -177.5766 -171.6554 2.499 8.9407 -177.708 -171.1346 2.2167 -175.8484 -56.8433 65.4118 59.9693 178.9744 -58.7704 -56.2974 62.7077 -175.0371 61.7269 -178.2358 -58.3092 -176.3529 -56.3156 63.6109 -60.3793 59.658 179.5846 169.9188 -6.2717 -4.5419 179.2675 168.8759 -7.0714 -4.8395 179.2132 1.7879 177.9237 -176.1512 -0.0154 2.6746 178.5533 -179.3816 -3.5029 -155.0748 85.2429 -34.5026 27.012 -92.6703 147.5841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 625 A 602 A 956 625 2120.1673161104 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= 602 RedAO= T EigKep= 2.45D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 6.20D-07 NBFU= 598 Berny optimization. local minimum Step number 26 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00227 0.00423 0.00470 0.00483 0.00584 0.00888 0.00998 0.01150 0.01336 0.01636 0.01743 0.01850 0.02215 0.02325 0.02348 0.02603 0.02720 0.02984 0.03627 0.03760 0.04245 0.04756 0.04908 0.04951 0.05243 0.05507 0.05566 0.05586 0.05606 0.05701 0.05873 0.08194 0.08369 0.09437 0.09640 0.10691 0.11215 0.11273 0.11441 0.12057 0.12212 0.12543 0.12806 0.15753 0.15907 0.15964 0.16000 0.16003 0.16022 0.16067 0.16148 0.19290 0.20363 0.21948 0.22263 0.22689 0.23368 0.23465 0.24268 0.24566 0.24915 0.24973 0.25004 0.25128 0.25271 0.25995 0.27239 0.28251 0.29674 0.30195 0.30404 0.30751 0.30905 0.32723 0.33484 0.34312 0.34320 0.34356 0.34411 0.34427 0.34565 0.34610 0.34640 0.34669 0.34717 0.34749 0.34770 0.34830 0.35201 0.35304 0.35714 0.35798 0.37274 0.37909 0.40302 0.40456 0.44533 0.45956 0.46683 0.49451 0.50199 0.52752 0.54397 0.57713 0.60761 0.72706 0.82621 0.96190 1.01265 1.01787 -3.22799161e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.55780 2.57474 2.55487 2.32116 2.32109 2.31645 2.31576 2.78397 2.56742 2.78653 2.77732 2.77897 2.89531 2.06625 2.06110 2.89536 2.06800 2.07016 2.69356 2.69577 2.88751 2.06535 2.06075 2.89103 2.07245 2.07253 2.61910 2.61723 2.06657 2.06531 2.06337 2.62562 2.62797 2.83119 2.04482 2.04503 2.06963 2.06797 2.06960 2.11577 2.04969 2.11766 2.16181 2.05595 2.06397 2.16193 2.05515 2.06477 1.95710 1.92798 1.88907 1.93054 1.88275 1.87339 1.94097 1.92599 1.90333 1.90470 1.91986 1.86760 2.15665 2.15319 1.97335 1.95272 1.92814 1.88453 1.93060 1.88971 1.87547 1.96303 1.90834 1.90788 1.91191 1.91232 1.85734 2.11381 1.99948 2.16168 2.11188 2.00102 2.16218 1.89496 1.93835 1.95980 1.89357 1.87922 1.89597 2.08429 2.10126 2.09668 2.09144 2.07854 2.11125 2.09052 2.07998 2.11051 1.93964 1.94230 1.93896 1.88045 1.87915 1.88056 1.85264 1.87115 1.95989 1.85540 1.95715 1.96031 2.14945 -1.97164 0.07472 -0.98057 1.18152 -3.05530 -2.44438 0.70054 0.68519 -2.45308 -0.94671 1.21242 -3.02447 2.20646 -1.91759 0.12870 -2.50113 0.77271 0.69604 -2.31331 -2.50332 0.76960 0.69154 -2.31873 -3.05456 1.11227 -0.93439 1.06797 -1.04839 -3.09505 -0.97611 -3.09247 1.14405 -3.13118 1.02394 -1.00292 -1.00242 -3.13049 1.12585 1.04152 -1.08655 -3.11340 0.17952 -3.10699 -2.96508 0.03159 0.17836 -3.10710 -2.96022 0.03751 -3.04858 -0.96804 1.15878 1.07686 -3.12579 -0.99897 -0.97389 1.10666 -3.04971 1.05051 -3.13688 -1.04141 -3.10664 -1.01084 1.08463 -1.07524 1.02056 3.11603 2.93987 -0.13515 -0.06536 -3.14037 2.93400 -0.13740 -0.07197 3.13982 0.02942 3.10317 -3.06530 0.00845 0.03609 3.10623 3.13094 -0.08210 -2.60103 1.59778 -0.49044 0.58777 -1.49661 2.69835 -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 0.00001 -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 -0.00001 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 -0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00006 0.00005 0.00003 -0.00002 -0.00002 -0.00005 0.00003 -0.00003 0.00011 0.00005 -0.00001 -0.00001 -0.00003 -0.00009 -0.00009 -0.00011 0.00010 0.00006 0.00010 0.00006 -0.00012 -0.00015 -0.00011 -0.00014 0.00003 0.00004 0.00005 0.00003 0.00004 0.00004 0.00005 0.00006 0.00006 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00008 -0.00004 -0.00003 0.00000 0.00003 0.00006 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00003 0.00002 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 0.00000 0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00007 -0.00011 -0.00001 -0.00003 0.00009 0.00007 -0.00003 -0.00004 -0.00001 -0.00013 -0.00014 -0.00012 -0.00004 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00021 0.00021 0.00020 0.00005 0.00005 0.00004 -0.00003 -0.00010 0.00014 0.00007 -0.00006 -0.00005 -0.00007 -0.00022 -0.00021 -0.00023 0.00005 0.00002 0.00005 0.00003 -0.00008 -0.00009 -0.00006 -0.00007 0.00012 0.00014 0.00013 0.00010 0.00012 0.00011 0.00012 0.00013 0.00013 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00006 -0.00002 0.00001 0.00006 0.00007 -0.00001 0.00000 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00002 -0.00002 -0.00003 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00007 -0.00009 -0.00001 -0.00002 0.00008 0.00007 0.00007 0.00006 0.00008 -0.00002 -0.00003 -0.00001 2.55776 2.57475 2.55490 2.32115 2.32109 2.31646 2.31577 2.78397 2.56742 2.78654 2.77732 2.77892 2.89531 2.06625 2.06110 2.89536 2.06801 2.07016 2.69359 2.69576 2.88751 2.06535 2.06074 2.89103 2.07245 2.07253 2.61908 2.61726 2.06657 2.06531 2.06337 2.62563 2.62795 2.83121 2.04482 2.04503 2.06963 2.06797 2.06960 2.11578 2.04970 2.11765 2.16181 2.05596 2.06397 2.16192 2.05516 2.06477 1.95712 1.92799 1.88906 1.93053 1.88277 1.87337 1.94097 1.92597 1.90334 1.90470 1.91986 1.86760 2.15661 2.15321 1.97336 1.95273 1.92812 1.88454 1.93061 1.88970 1.87545 1.96303 1.90834 1.90788 1.91191 1.91232 1.85734 2.11380 1.99950 2.16168 2.11189 2.00103 2.16216 1.89497 1.93835 1.95980 1.89357 1.87922 1.89596 2.08429 2.10127 2.09667 2.09143 2.07855 2.11125 2.09053 2.07998 2.11050 1.93964 1.94231 1.93896 1.88045 1.87915 1.88056 1.85264 1.87116 1.95990 1.85538 1.95715 1.96030 2.14966 -1.97143 0.07492 -0.98052 1.18157 -3.05526 -2.44441 0.70044 0.68533 -2.45301 -0.94678 1.21237 -3.02455 2.20624 -1.91780 0.12847 -2.50108 0.77274 0.69609 -2.31328 -2.50340 0.76951 0.69148 -2.31880 -3.05444 1.11240 -0.93426 1.06807 -1.04827 -3.09494 -0.97600 -3.09234 1.14418 -3.13118 1.02394 -1.00291 -1.00244 -3.13050 1.12583 1.04150 -1.08656 -3.11341 0.17944 -3.10705 -2.96511 0.03159 0.17842 -3.10703 -2.96023 0.03751 -3.04863 -0.96808 1.15873 1.07681 -3.12582 -0.99901 -0.97391 1.10664 -3.04973 1.05044 -3.13695 -1.04147 -3.10671 -1.01091 1.08457 -1.07531 1.02049 3.11597 2.93988 -0.13512 -0.06537 -3.14037 2.93401 -0.13738 -0.07198 3.13982 0.02944 3.10317 -3.06537 0.00836 0.03608 3.10622 3.13102 -0.08203 -2.60095 1.59784 -0.49036 0.58775 -1.49664 2.69834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000478 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.364200e-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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 20 21 22 22 22 23 23 23 9 10 9 10 11 13 14 16 17 12 24 25 15 26 27 16 17 18 28 29 22 30 31 20 21 32 33 34 20 21 23 35 36 37 38 39 1.3535 1.3625 1.352 1.2283 1.2283 1.2258 1.2254 1.4732 1.3586 1.4746 1.4697 1.4706 1.5321 1.0934 1.0907 1.5322 1.0943 1.0955 1.4254 1.4265 1.528 1.0929 1.0905 1.5299 1.0967 1.0967 1.386 1.385 1.0936 1.0929 1.0919 1.3894 1.3907 1.4982 1.0821 1.0822 1.0952 1.0943 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 11 11 13 4 4 6 5 5 7 8 8 8 12 12 24 11 11 11 15 15 26 8 8 16 8 8 8 18 18 28 12 12 12 22 22 30 9 9 13 10 10 13 14 14 14 32 32 33 20 20 21 16 16 19 17 17 19 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 14 14 6 16 16 7 17 17 12 24 25 24 25 25 15 26 27 26 27 27 16 17 17 18 28 29 28 29 29 22 30 31 30 31 31 13 20 20 13 21 21 32 33 34 33 34 34 21 23 23 19 35 35 19 36 36 37 38 39 38 39 39 2 3 19 3 19 19 121.2248 117.4385 121.3333 123.8626 117.7975 118.2569 123.8696 117.7516 118.3025 112.1338 110.4649 108.2359 110.6119 107.8739 107.3371 111.2096 110.3509 109.0525 109.1315 109.9999 107.0053 123.5668 123.3686 113.0644 111.8825 110.4741 107.9756 110.6155 108.2722 107.4564 112.4735 109.3398 109.3136 109.5445 109.568 106.4179 121.1123 114.562 123.8553 121.0019 114.6499 123.884 108.5732 111.0594 112.2885 108.4933 107.6716 108.631 119.421 120.3935 120.1309 119.8305 119.0918 120.9655 119.7778 119.1741 120.9234 111.133 111.2857 111.0944 107.7421 107.6674 107.7479 106.1483 107.209 112.2935 106.3064 112.1365 112.3177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 14 14 14 11 11 14 14 11 11 11 13 13 13 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 8 8 17 17 8 8 16 16 8 8 8 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 21 21 23 23 20 20 23 23 20 20 20 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 12 24 25 12 24 25 16 17 16 17 18 28 29 18 28 29 13 20 13 20 13 21 13 21 15 26 27 15 26 27 15 26 27 22 30 31 22 30 31 22 30 31 9 20 9 20 10 21 10 21 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 19 35 19 35 19 36 19 36 16 35 16 35 17 36 17 36 1 2 3 1 2 123.1546 -112.9668 4.2812 -56.1825 67.6962 -175.0558 -140.0526 40.1378 39.2585 -140.5511 -54.2427 69.4665 -173.2897 126.421 -109.8697 7.3741 -143.3039 44.2731 39.88 -132.5429 -143.4298 44.0948 39.6222 -132.8532 -175.0135 63.7282 -53.5369 61.19 -60.0683 -177.3334 -55.9271 -177.1854 65.5495 -179.4036 58.6672 -57.4629 -57.4344 -179.3636 64.5063 59.6746 -62.2547 -178.3848 10.2859 -178.0174 -169.8868 1.8098 10.2192 -178.0235 -169.6084 2.1489 -174.671 -55.4647 66.3931 61.6993 -179.0943 -57.2365 -55.7995 63.4068 -174.7354 60.1897 -179.73 -59.6682 -177.9973 -57.9169 62.1449 -61.6066 58.4738 178.5356 168.4423 -7.7433 -3.7446 -179.9302 168.1056 -7.8723 -4.1238 179.8984 1.6859 177.7986 -175.6288 0.4839 2.0679 177.9739 179.3898 -4.7042 -149.0278 91.5462 -28.1004 33.6766 -85.7494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456793379 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 0 319.1520095999998 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8.452817 1.768312 1.768513 0.000000 C13H16F3N3O4 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 0 319.1520095999998 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0.3700889 0.1544438 0.1321382 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= 618 617 617 617 618 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= 602 RedAO= T EigKep= 2.49D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 6.37D-07 NBFU= 598 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= 618 617 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 1.07545740e+00 3.83802917e-02 2.01530591e-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 8 8 8 8 7 7 7 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 1 1 1 1 0.007852759 -0.013006508 -0.003391175 0.004720772 0.002532244 0.017012244 0.007437606 0.011477351 -0.007461880 0.011693778 0.022113032 -0.015948782 0.005702314 -0.021597532 0.018859141 -0.024087139 0.003780904 0.015828220 -0.017306126 -0.004212229 -0.022497524 -0.000367273 -0.000160680 -0.000367041 0.006018381 -0.015250543 -0.000499939 0.004902064 0.015357202 0.002479171 -0.001831725 -0.006304882 0.003079986 -0.001097811 0.002677105 -0.000174246 -0.000636644 0.000155861 -0.000114619 -0.001344731 0.006575182 -0.003817131 0.000061102 -0.002439224 0.000696957 0.004291063 -0.003487534 -0.002459031 0.003788188 0.003699829 0.003649028 -0.002726398 -0.002029926 -0.003147087 -0.001359549 0.000009820 -0.000898142 0.003807045 0.004899027 0.000393026 0.003188123 -0.005476767 0.001021046 -0.002532249 0.001078296 0.001713499 -0.014053646 -0.000665987 -0.004449819 0.001154796 -0.001088783 -0.001394321 0.001269390 -0.000356755 -0.000812794 -0.000274550 0.000133619 -0.000804171 0.000915612 0.001079174 0.000378830 0.000515592 0.001180303 0.002050771 0.001314363 0.000598743 0.001153498 0.001264243 -0.000625810 0.001241126 -0.000682656 -0.001282959 -0.001110938 -0.000655975 0.001746893 -0.001482261 0.001535114 -0.001655187 -0.000191341 -0.000863394 -0.000607002 0.001231034 -0.000198914 0.000259836 -0.000245839 0.000057223 -0.000246753 -0.000213116 -0.001324048 0.000885308 -0.001827214 -0.001253123 -0.001548058 0.001356803 0.001106422 0.001803391 0.001164029 0.024087139 0.006753603 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1269.92384057425 -1269.92384165869 -0.000001084437 -1269.92384164422 0.000000014463 -1269.92384166932 -0.000000025093 -1269.92384167183 -0.000000002517 -1269.92384167222 -0.000000000391 -1269.92384167209 0.000000000138 -1269.92384167217 -0.000000000088 -1269.92384167 8 1.265329260769e+03 -7.188455389536e+03 2.547372099687e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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) PT87567.400S 2023-02-17T19:41:15.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O O N N N 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 H H H H -0.123421 -0.069299 -0.112315 -0.006977 0.004898 -0.005981 -0.002625 0.642312 -0.241860 -0.214183 -0.628632 -0.156253 0.053363 -0.298108 -0.286409 0.079552 -0.054274 -0.487284 -0.961800 -0.246265 -0.324471 -0.652342 1.352550 0.196919 0.204196 0.158415 0.165330 0.186412 0.200438 0.148396 0.150889 0.165833 0.165221 0.160580 0.203943 0.199977 0.142954 0.147145 0.143176 -0.00000 -24.72828 -24.72753 -24.72250 -19.18342 -19.18320 -19.18251 -19.18229 -14.57682 -14.57659 -14.35986 -10.44675 -10.27941 -10.26030 -10.26014 -10.23045 -10.23038 -10.22617 -10.21106 -10.20833 -10.16483 -10.16276 -10.16145 -10.15252 -1.33168 -1.26006 -1.25972 -1.24635 -1.23998 -1.08483 -1.08447 -0.98513 -0.91664 -0.85806 -0.83695 -0.79845 -0.77176 -0.74767 -0.74064 -0.72843 -0.70345 -0.65801 -0.65722 -0.62145 -0.61354 -0.61025 -0.60583 -0.60121 -0.58304 -0.57150 -0.56806 -0.55137 -0.54863 -0.54717 -0.53959 -0.53205 -0.50866 -0.49908 -0.49089 -0.48691 -0.48008 -0.46584 -0.45206 -0.44820 -0.44594 -0.43500 -0.42985 -0.42297 -0.41961 -0.41413 -0.41101 -0.39734 -0.38923 -0.37669 -0.36056 -0.35909 -0.34951 -0.34756 -0.34310 -0.34069 -0.33899 -0.33602 -0.33495 -0.32831 -0.32539 -0.31060 -0.29912 -0.23536 -0.11637 -0.10963 -0.04974 -0.04163 0.00355 0.01409 0.02088 0.02190 0.02675 0.03502 0.03686 0.04013 0.04815 0.04973 0.05367 0.06142 0.06317 0.07085 0.07174 0.07380 0.07841 0.08103 0.08695 0.09023 0.09162 0.09563 0.09728 0.10581 0.10912 0.11065 0.11436 0.11745 0.12288 0.12515 0.12988 0.13333 0.13470 0.13553 0.14190 0.14572 0.14909 0.15392 0.15636 0.16080 0.16444 0.16688 0.16854 0.17071 0.17421 0.17838 0.18187 0.18775 0.18968 0.19052 0.19192 0.19440 0.19903 0.20284 0.20446 0.20801 0.20972 0.21334 0.21934 0.22288 0.22504 0.22902 0.23117 0.23364 0.23454 0.23613 0.23748 0.24747 0.24859 0.25263 0.25756 0.25809 0.26153 0.26354 0.26895 0.27070 0.27462 0.27943 0.28229 0.28558 0.28879 0.29293 0.30034 0.30190 0.30385 0.30741 0.31057 0.31569 0.32185 0.32475 0.32923 0.33207 0.33682 0.33827 0.34076 0.34403 0.34724 0.35316 0.35460 0.35740 0.35920 0.36896 0.37066 0.37407 0.37934 0.38075 0.38530 0.39406 0.39867 0.40019 0.40459 0.41007 0.41475 0.41632 0.41865 0.42891 0.43461 0.44039 0.44193 0.45242 0.45360 0.45944 0.46183 0.46619 0.47539 0.47668 0.47961 0.48407 0.49429 0.49928 0.50165 0.51337 0.52111 0.52880 0.54476 0.54693 0.56591 0.56834 0.58302 0.58385 0.59173 0.59503 0.61081 0.61789 0.61968 0.62987 0.63526 0.63611 0.64553 0.65305 0.65874 0.67015 0.67211 0.67902 0.68136 0.68289 0.68459 0.68741 0.69650 0.69734 0.71033 0.71703 0.72277 0.72981 0.73377 0.74050 0.74663 0.74775 0.75152 0.76146 0.76742 0.77031 0.78122 0.78304 0.79798 0.80074 0.80501 0.81074 0.83524 0.86144 0.86721 0.87560 0.87664 0.89384 0.89852 0.90455 0.91838 0.92292 0.93644 0.94178 0.95166 0.95654 0.97711 0.98185 0.99404 1.00157 1.00412 1.01591 1.01845 1.03305 1.04426 1.06097 1.06980 1.07298 1.07416 1.08396 1.09530 1.10336 1.11873 1.13852 1.15860 1.16748 1.17335 1.18567 1.19623 1.19730 1.20579 1.21250 1.21520 1.22055 1.23891 1.24773 1.25879 1.27576 1.27814 1.28892 1.29842 1.33193 1.34069 1.34757 1.35139 1.37159 1.38255 1.38625 1.40812 1.41295 1.41860 1.42330 1.43056 1.43813 1.44559 1.46288 1.46922 1.47465 1.47543 1.48410 1.49443 1.50093 1.50408 1.51629 1.53215 1.53411 1.54526 1.54888 1.55366 1.56444 1.56598 1.57463 1.58419 1.58572 1.59922 1.60185 1.61460 1.62353 1.62983 1.63631 1.64241 1.64813 1.65721 1.66193 1.66677 1.68592 1.68742 1.69929 1.70708 1.70870 1.72425 1.73237 1.74262 1.74929 1.75317 1.76554 1.77674 1.78141 1.79176 1.79589 1.80053 1.81240 1.81601 1.82355 1.82967 1.84162 1.84876 1.87490 1.88035 1.88888 1.89710 1.90708 1.93404 1.94161 1.95414 1.97045 1.99399 2.00159 2.00953 2.01715 2.04440 2.05086 2.07322 2.08586 2.09811 2.10785 2.12239 2.13322 2.14673 2.15336 2.16624 2.17362 2.17785 2.18971 2.19907 2.21097 2.21931 2.23230 2.24338 2.26729 2.28098 2.30388 2.30837 2.31783 2.34806 2.35805 2.36934 2.38291 2.38638 2.40027 2.42743 2.42983 2.44272 2.46104 2.46300 2.48090 2.50084 2.51402 2.53314 2.53481 2.54295 2.55447 2.57406 2.57497 2.59004 2.60682 2.61887 2.62519 2.63846 2.65382 2.66491 2.66763 2.67638 2.68734 2.70074 2.70611 2.71648 2.72651 2.73231 2.73560 2.75339 2.76002 2.77776 2.78158 2.79283 2.80797 2.80997 2.81617 2.81980 2.83226 2.84340 2.85464 2.86424 2.87111 2.87345 2.88268 2.89302 2.89581 2.91616 2.92067 2.92970 2.96061 2.97812 2.98994 2.99848 3.02824 3.03542 3.05379 3.07848 3.09745 3.10810 3.14142 3.15909 3.18308 3.22878 3.25321 3.26781 3.29198 3.30770 3.32854 3.33518 3.35336 3.38785 3.41785 3.43508 3.46005 3.53433 3.53935 3.55144 3.55675 3.60001 3.61422 3.68671 3.70615 3.72716 3.73835 3.74576 3.75200 3.75619 3.76361 3.77010 3.77473 3.78138 3.79975 3.81463 3.81756 3.82062 3.82509 3.83854 3.86280 3.87242 3.90401 3.90879 3.91664 3.92537 3.94896 3.96441 4.09060 4.10985 4.11450 4.12118 4.13382 4.15906 4.19207 4.21991 4.23386 4.33932 4.52290 4.52426 4.65061 4.71787 4.72617 4.80841 4.86423 4.90092 4.92399 5.04280 5.05906 5.07218 5.08542 5.08900 5.10278 5.10839 5.20352 5.21295 5.68229 5.71505 6.23134 6.23753 6.32082 6.34088 6.36115 6.37798 6.38581 6.40104 6.46348 6.71991 6.72999 23.47946 23.59644 23.86427 23.87288 23.88635 23.90776 23.93005 23.95805 23.96900 23.97731 24.01327 24.05341 24.13444 35.36919 35.40015 35.62186 49.87602 49.87736 49.96867 49.97063 66.74549 66.75432 66.80766 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 O O O O N N N 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 H H H H -0.119068 -0.083575 -0.125937 -0.019380 -0.016397 -0.016190 -0.001710 0.627998 -0.218430 -0.211225 -0.662210 -0.158089 0.084481 -0.315944 -0.293400 0.060130 0.005026 -0.512584 -0.807596 -0.344503 -0.287990 -0.650675 1.263018 0.207457 0.213472 0.159832 0.168178 0.197841 0.204890 0.149706 0.153173 0.169145 0.167474 0.162497 0.207443 0.206074 0.143500 0.148803 0.144765 -0.00000 1.36914435e+00 1.11066235e-01 2.62436951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4800 0.2823 0.6670 3.5546 -134.8347 -162.6526 -136.6828 1.2751 0.0831 6.5438 9.8886 -17.9292 8.0406 1.2751 0.0831 6.5438 36.7824 -15.3156 -0.8835 -32.6956 1.3046 16.6156 -14.6722 11.1604 -8.1003 22.7088 -7184.0171 -2775.4824 -1211.4233 -24.1681 54.5944 61.3428 19.1612 52.4864 13.9766 -1519.6853 -1377.0836 -595.6951 16.3874 36.0966 18.4955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1269.9238417 1.965E-9 6.527E-6 7.4040125,-14.4835798,7.0795673,0.4590291,0.2842136,-0.813565 C01 [X(C13H16F3N3O4)] -1.3806005 -0.0305341 -0.2208508 -0.000005004 0.000007134 0.000012603 -0.000001476 -0.000005158 0.000011920 0.000006956 0.000007153 0.000007569 0.000002942 -0.000001217 0.000009787 -0.000000784 -0.000006826 -0.000000628 0.000003228 -0.000002123 0.000004553 -0.000002077 0.000000994 -0.000006560 0.000001528 0.000006485 0.000008786 -0.000002806 0.000007093 0.000004359 0.000002701 0.000013214 -0.000000699 -0.000000431 0.000005727 -0.000001033 -0.000000513 -0.000003161 -0.000002357 0.000000932 -0.000014860 -0.000003338 0.000005561 -0.000000072 -0.000006298 -0.000004042 0.000001121 -0.000008485 0.000015731 0.000003823 0.000010270 -0.000014493 -0.000011157 -0.000005273 0.000004399 0.000009256 -0.000004174 -0.000006046 -0.000003759 0.000012984 -0.000007512 0.000000873 0.000001186 0.000010344 0.000008230 0.000006387 -0.000003794 -0.000003717 -0.000007103 0.000001301 -0.000029311 0.000006011 0.000000254 0.000000305 -0.000004326 -0.000003299 -0.000003019 -0.000005951 -0.000000288 0.000000884 -0.000006023 -0.000002600 -0.000001183 -0.000002439 0.000003152 0.000003225 -0.000000089 0.000002133 0.000005103 0.000003634 -0.000004908 -0.000003387 -0.000006768 -0.000002674 -0.000000858 -0.000008722 0.000005940 0.000006577 -0.000002473 0.000005186 0.000005672 -0.000003300 0.000003623 0.000005747 -0.000004543 0.000001649 -0.000000666 0.000012215 -0.000000845 -0.000002207 0.000002561 -0.000002885 0.000000047 -0.000008432 -0.000006183 -0.000002492 -0.000010476 -0.000004898 -0.000003490 -0.000005338 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5539,-1.0232,-.0375;4.1927,.2304,1.698;4.5567,1.1453,-.2382;.3104,3.4503,-1.0473;.158,-3.3435,.4985;-1.2339,2.7358,.292;-.9255,-2.6569,-1.2458;-1.7173,.0264,-.5755;-.2311,2.5639,-.3917;-.1811,-2.4661,-.2913;-2.5999,-.8571,.2062;-3.7009,-.0774,.9323;-.3754,.047,-.3645;-2.3484,.8974,-1.5842;-4.5293,-.9981,1.8344;.4055,1.2394,-.3726;.3979,-1.1257,-.1156;-3.2099,.1024,-2.5642;2.4624,.0847,.078;1.7801,1.2634,-.1973;1.759,-1.1133,.1396;-5.6477,-.2508,2.5632;3.9325,.1095,.3661;-3.0338,-1.6287,-.4355;-1.9954,-1.3632,.9599;-4.3639,.4076,.2093;-3.2415,.7179,1.5295;-2.9389,1.6787,-1.099;-1.555,1.3894,-2.1477;-3.8697,-1.4773,2.5679;-4.96,-1.8059,1.2305;-3.5724,.7823,-3.3402;-2.6304,-.6916,-3.0419;-4.0815,-.3443,-2.0813;2.2965,2.2141,-.2164;2.2705,-2.0498,.3201;-6.3433,.209,1.8531;-6.2234,-.925,3.2048;-5.2424,.5465,3.1952; Gaussian 16 GINC-GANDULLAS APULGAR Optimization benefin CONF13 octanol EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5539,-1.0232,-.0375;4.1927,.2304,1.698;4.5567,1.1453,-.2382;.3104,3.4503,-1.0473;.158,-3.3435,.4985;-1.2339,2.7358,.292;-.9255,-2.6569,-1.2458;-1.7173,.0264,-.5755;-.2311,2.5639,-.3917;-.1811,-2.4661,-.2913;-2.5999,-.8571,.2062;-3.7009,-.0774,.9323;-.3754,.047,-.3645;-2.3484,.8974,-1.5842;-4.5293,-.9981,1.8344;.4055,1.2394,-.3726;.3979,-1.1257,-.1156;-3.2099,.1024,-2.5642;2.4624,.0847,.078;1.7801,1.2634,-.1973;1.759,-1.1133,.1396;-5.6477,-.2508,2.5632;3.9325,.1095,.3661;-3.0338,-1.6287,-.4355;-1.9954,-1.3632,.9599;-4.3639,.4076,.2093;-3.2415,.7179,1.5295;-2.9389,1.6787,-1.099;-1.555,1.3894,-2.1477;-3.8697,-1.4773,2.5679;-4.96,-1.8059,1.2305;-3.5724,.7823,-3.3402;-2.6304,-.6916,-3.0419;-4.0815,-.3443,-2.0813;2.2965,2.2141,-.2163;2.2705,-2.0498,.3201;-6.3433,.209,1.8531;-6.2234,-.925,3.2048;-5.2424,.5465,3.1952; Optimization benefin CONF13 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 16 16 16 16 14 14 14 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 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 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 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 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/3_herbicides/benefin/gaussian/octanol/CONF13/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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 20 21 22 22 22 23 23 23 9 10 9 10 11 13 14 16 17 12 24 25 15 26 27 16 17 18 28 29 22 30 31 20 21 32 33 34 20 21 23 35 36 37 38 39 1.3535 1.3625 1.352 1.2283 1.2283 1.2258 1.2254 1.4732 1.3586 1.4746 1.4697 1.4706 1.5321 1.0934 1.0907 1.5322 1.0943 1.0955 1.4254 1.4265 1.528 1.0929 1.0905 1.5299 1.0967 1.0967 1.386 1.385 1.0936 1.0929 1.0919 1.3894 1.3907 1.4982 1.0821 1.0822 1.0952 1.0943 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 11 11 13 4 4 6 5 5 7 8 8 8 12 12 24 11 11 11 15 15 26 8 8 16 8 8 8 18 18 28 12 12 12 22 22 30 9 9 13 10 10 13 14 14 14 32 32 33 20 20 21 16 16 19 17 17 19 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 14 14 6 16 16 7 17 17 12 24 25 24 25 25 15 26 27 26 27 27 16 17 17 18 28 29 28 29 29 22 30 31 30 31 31 13 20 20 13 21 21 32 33 34 33 34 34 21 23 23 19 35 35 19 36 36 37 38 39 38 39 39 2 3 19 3 19 19 121.2248 117.4385 121.3333 123.8626 117.7975 118.2569 123.8696 117.7516 118.3025 112.1338 110.4649 108.2359 110.6119 107.8739 107.3371 111.2096 110.3509 109.0525 109.1315 109.9999 107.0053 123.5668 123.3686 113.0644 111.8825 110.4741 107.9756 110.6155 108.2722 107.4564 112.4735 109.3398 109.3136 109.5445 109.568 106.4179 121.1123 114.562 123.8553 121.0019 114.6499 123.884 108.5732 111.0594 112.2885 108.4933 107.6716 108.631 119.421 120.3935 120.1309 119.8305 119.0918 120.9655 119.7778 119.1741 120.9234 111.133 111.2857 111.0944 107.7421 107.6674 107.7479 106.1483 107.209 112.2935 106.3064 112.1365 112.3177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 14 14 14 11 11 14 14 11 11 11 13 13 13 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 8 8 17 17 8 8 16 16 8 8 8 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 21 21 23 23 20 20 23 23 20 20 20 21 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 12 24 25 12 24 25 16 17 16 17 18 28 29 18 28 29 13 20 13 20 13 21 13 21 15 26 27 15 26 27 15 26 27 22 30 31 22 30 31 22 30 31 9 20 9 20 10 21 10 21 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 19 35 19 35 19 36 19 36 16 35 16 35 17 36 17 36 1 2 3 1 2 3 123.1546 -112.9668 4.2812 -56.1825 67.6962 -175.0558 -140.0526 40.1378 39.2585 -140.5511 -54.2427 69.4665 -173.2897 126.421 -109.8697 7.3741 -143.3039 44.2731 39.88 -132.5429 -143.4298 44.0948 39.6222 -132.8532 -175.0135 63.7282 -53.5369 61.19 -60.0683 -177.3334 -55.9271 -177.1854 65.5495 -179.4036 58.6672 -57.4629 -57.4344 -179.3636 64.5063 59.6746 -62.2547 -178.3848 10.2859 -178.0174 -169.8868 1.8098 10.2192 -178.0235 -169.6084 2.1489 -174.671 -55.4647 66.3931 61.6993 -179.0943 -57.2365 -55.7995 63.4068 -174.7354 60.1897 -179.73 -59.6682 -177.9973 -57.9169 62.1449 -61.6066 58.4738 178.5356 168.4423 -7.7433 -3.7446 -179.9302 168.1056 -7.8723 -4.1238 179.8984 1.6859 177.7986 -175.6288 0.4839 2.0679 177.9739 179.3898 -4.7042 -149.0278 91.5462 -28.1004 33.6766 -85.7494 154.604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00191 0.00199 0.00242 0.00273 0.00312 0.00396 0.00507 0.00810 0.00907 0.01162 0.01335 0.01639 0.01655 0.01860 0.01883 0.02294 0.02611 0.03012 0.03116 0.03497 0.03814 0.03910 0.03931 0.04328 0.04394 0.04513 0.04532 0.04545 0.04567 0.04813 0.05198 0.05773 0.07030 0.07233 0.08256 0.08554 0.09955 0.11324 0.11445 0.11597 0.11992 0.12074 0.12149 0.12225 0.12260 0.12473 0.12703 0.13780 0.14047 0.14222 0.15827 0.16265 0.17295 0.17366 0.17552 0.18788 0.19537 0.19585 0.20911 0.21366 0.22423 0.22900 0.23028 0.23204 0.23754 0.24201 0.24521 0.24725 0.25765 0.26470 0.27086 0.27634 0.28631 0.29483 0.30816 0.30839 0.31675 0.32033 0.32408 0.32590 0.32791 0.32941 0.33099 0.33322 0.33434 0.33515 0.33537 0.33702 0.33992 0.34055 0.34263 0.34426 0.35843 0.36312 0.36351 0.36961 0.38413 0.39777 0.40870 0.41208 0.43263 0.46537 0.46848 0.50086 0.51231 0.54060 0.54180 0.60836 0.74348 0.75336 0.75684 Angle between quadratic step and forces= 73.30 degrees. 1 2 0.00012287 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.55780 2.57474 2.55487 2.32116 2.32109 2.31645 2.31576 2.78397 2.56742 2.78653 2.77732 2.77897 2.89531 2.06625 2.06110 2.89536 2.06800 2.07016 2.69356 2.69577 2.88751 2.06535 2.06075 2.89103 2.07245 2.07253 2.61910 2.61723 2.06657 2.06531 2.06337 2.62562 2.62797 2.83119 2.04482 2.04503 2.06963 2.06797 2.06960 2.11577 2.04969 2.11766 2.16181 2.05595 2.06397 2.16193 2.05515 2.06477 1.95710 1.92798 1.88907 1.93054 1.88275 1.87339 1.94097 1.92599 1.90333 1.90470 1.91986 1.86760 2.15665 2.15319 1.97335 1.95272 1.92814 1.88453 1.93060 1.88971 1.87547 1.96303 1.90834 1.90788 1.91191 1.91232 1.85734 2.11381 1.99948 2.16168 2.11188 2.00102 2.16218 1.89496 1.93835 1.95980 1.89357 1.87922 1.89597 2.08429 2.10126 2.09668 2.09144 2.07854 2.11125 2.09052 2.07998 2.11051 1.93964 1.94230 1.93896 1.88045 1.87915 1.88056 1.85264 1.87115 1.95989 1.85540 1.95715 1.96031 2.14945 -1.97164 0.07472 -0.98057 1.18152 -3.05530 -2.44438 0.70054 0.68519 -2.45308 -0.94671 1.21242 -3.02447 2.20646 -1.91759 0.12870 -2.50113 0.77271 0.69604 -2.31331 -2.50332 0.76960 0.69154 -2.31873 -3.05456 1.11227 -0.93439 1.06797 -1.04839 -3.09505 -0.97611 -3.09247 1.14405 -3.13118 1.02394 -1.00292 -1.00242 -3.13049 1.12585 1.04152 -1.08655 -3.11340 0.17952 -3.10699 -2.96508 0.03159 0.17836 -3.10710 -2.96022 0.03751 -3.04858 -0.96804 1.15878 1.07686 -3.12579 -0.99897 -0.97389 1.10666 -3.04971 1.05051 -3.13688 -1.04141 -3.10664 -1.01084 1.08463 -1.07524 1.02056 3.11603 2.93987 -0.13515 -0.06536 -3.14037 2.93400 -0.13740 -0.07197 3.13982 0.02942 3.10317 -3.06530 0.00845 0.03609 3.10623 3.13094 -0.08210 -2.60103 1.59778 -0.49044 0.58777 -1.49661 2.69835 -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 0.00001 -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 -0.00001 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 -0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00006 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00006 0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00028 0.00027 0.00024 0.00002 0.00001 -0.00002 -0.00003 -0.00016 0.00024 0.00011 -0.00002 -0.00002 -0.00005 -0.00028 -0.00028 -0.00031 0.00021 0.00017 0.00021 0.00017 -0.00022 -0.00025 -0.00021 -0.00025 0.00007 0.00009 0.00009 0.00006 0.00007 0.00007 0.00009 0.00010 0.00011 -0.00002 -0.00001 -0.00000 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00019 -0.00015 -0.00007 -0.00003 0.00013 0.00017 0.00001 0.00006 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00010 -0.00012 -0.00012 -0.00011 0.00002 0.00007 -0.00002 0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00004 -0.00001 -0.00008 -0.00012 -0.00001 -0.00003 0.00011 0.00009 0.00002 -0.00001 0.00002 -0.00010 -0.00013 -0.00009 -0.00006 0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00006 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00006 0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00028 0.00027 0.00024 0.00002 0.00001 -0.00002 -0.00003 -0.00016 0.00024 0.00011 -0.00002 -0.00002 -0.00005 -0.00028 -0.00028 -0.00031 0.00021 0.00017 0.00021 0.00017 -0.00022 -0.00025 -0.00021 -0.00025 0.00007 0.00009 0.00009 0.00006 0.00007 0.00007 0.00009 0.00010 0.00011 -0.00002 -0.00001 -0.00000 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00019 -0.00015 -0.00007 -0.00003 0.00013 0.00017 0.00001 0.00006 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00010 -0.00012 -0.00012 -0.00011 0.00002 0.00007 -0.00002 0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00004 -0.00001 -0.00008 -0.00012 -0.00001 -0.00003 0.00011 0.00009 0.00002 -0.00001 0.00002 -0.00010 -0.00013 -0.00009 2.55774 2.57475 2.55492 2.32115 2.32111 2.31644 2.31577 2.78396 2.56742 2.78655 2.77736 2.77890 2.89530 2.06625 2.06110 2.89535 2.06801 2.07016 2.69360 2.69575 2.88751 2.06535 2.06074 2.89103 2.07245 2.07253 2.61906 2.61728 2.06657 2.06531 2.06337 2.62565 2.62793 2.83120 2.04482 2.04502 2.06963 2.06797 2.06960 2.11578 2.04970 2.11765 2.16183 2.05594 2.06396 2.16191 2.05517 2.06478 1.95711 1.92800 1.88906 1.93052 1.88279 1.87335 1.94098 1.92597 1.90334 1.90470 1.91986 1.86760 2.15658 2.15324 1.97336 1.95274 1.92811 1.88455 1.93060 1.88971 1.87545 1.96304 1.90834 1.90789 1.91191 1.91233 1.85733 2.11378 1.99949 2.16170 2.11190 2.00105 2.16214 1.89497 1.93835 1.95979 1.89357 1.87923 1.89597 2.08430 2.10128 2.09665 2.09141 2.07856 2.11125 2.09054 2.07997 2.11050 1.93964 1.94231 1.93896 1.88045 1.87915 1.88056 1.85265 1.87115 1.95991 1.85538 1.95715 1.96029 2.14973 -1.97137 0.07496 -0.98055 1.18153 -3.05532 -2.44441 0.70038 0.68543 -2.45297 -0.94673 1.21240 -3.02452 2.20619 -1.91787 0.12839 -2.50091 0.77289 0.69625 -2.31314 -2.50354 0.76935 0.69133 -2.31897 -3.05449 1.11236 -0.93430 1.06802 -1.04832 -3.09498 -0.97602 -3.09236 1.14416 -3.13120 1.02392 -1.00292 -1.00246 -3.13053 1.12582 1.04148 -1.08659 -3.11343 0.17933 -3.10714 -2.96516 0.03156 0.17849 -3.10692 -2.96021 0.03756 -3.04861 -0.96806 1.15875 1.07685 -3.12578 -0.99897 -0.97387 1.10668 -3.04970 1.05040 -3.13699 -1.04151 -3.10675 -1.01095 1.08453 -1.07536 1.02044 3.11592 2.93990 -0.13508 -0.06537 -3.14034 2.93400 -0.13738 -0.07201 3.13980 0.02946 3.10316 -3.06538 0.00832 0.03608 3.10620 3.13105 -0.08202 -2.60101 1.59777 -0.49042 0.58767 -1.49674 2.69826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000459 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.543858e-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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 20 21 22 22 22 23 23 23 9 10 9 10 11 13 14 16 17 12 24 25 15 26 27 16 17 18 28 29 22 30 31 20 21 32 33 34 20 21 23 35 36 37 38 39 1.3535 1.3625 1.352 1.2283 1.2283 1.2258 1.2254 1.4732 1.3586 1.4746 1.4697 1.4706 1.5321 1.0934 1.0907 1.5322 1.0943 1.0955 1.4254 1.4265 1.528 1.0929 1.0905 1.5299 1.0967 1.0967 1.386 1.385 1.0936 1.0929 1.0919 1.3894 1.3907 1.4982 1.0821 1.0822 1.0952 1.0943 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 11 11 13 4 4 6 5 5 7 8 8 8 12 12 24 11 11 11 15 15 26 8 8 16 8 8 8 18 18 28 12 12 12 22 22 30 9 9 13 10 10 13 14 14 14 32 32 33 20 20 21 16 16 19 17 17 19 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 14 14 6 16 16 7 17 17 12 24 25 24 25 25 15 26 27 26 27 27 16 17 17 18 28 29 28 29 29 22 30 31 30 31 31 13 20 20 13 21 21 32 33 34 33 34 34 21 23 23 19 35 35 19 36 36 37 38 39 38 39 39 2 3 19 3 19 19 121.2248 117.4385 121.3333 123.8626 117.7975 118.2569 123.8696 117.7516 118.3025 112.1338 110.4649 108.2359 110.6119 107.8739 107.3371 111.2096 110.3509 109.0525 109.1315 109.9999 107.0053 123.5668 123.3686 113.0644 111.8825 110.4741 107.9756 110.6155 108.2722 107.4564 112.4735 109.3398 109.3136 109.5445 109.568 106.4179 121.1123 114.562 123.8553 121.0019 114.6499 123.884 108.5732 111.0594 112.2885 108.4933 107.6716 108.631 119.421 120.3935 120.1309 119.8305 119.0918 120.9655 119.7778 119.1741 120.9234 111.133 111.2857 111.0944 107.7421 107.6674 107.7479 106.1483 107.209 112.2935 106.3064 112.1365 112.3177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 14 14 14 11 11 14 14 11 11 11 13 13 13 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 8 8 17 17 8 8 16 16 8 8 8 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 21 21 23 23 20 20 23 23 20 20 20 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 12 24 25 12 24 25 16 17 16 17 18 28 29 18 28 29 13 20 13 20 13 21 13 21 15 26 27 15 26 27 15 26 27 22 30 31 22 30 31 22 30 31 9 20 9 20 10 21 10 21 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 19 35 19 35 19 36 19 36 16 35 16 35 17 36 17 36 1 2 3 1 2 123.1546 -112.9668 4.2812 -56.1825 67.6962 -175.0558 -140.0526 40.1378 39.2585 -140.5511 -54.2427 69.4665 -173.2897 126.421 -109.8697 7.3741 -143.3039 44.2731 39.88 -132.5429 -143.4298 44.0948 39.6222 -132.8532 -175.0135 63.7282 -53.5369 61.19 -60.0683 -177.3334 -55.9271 -177.1854 65.5495 -179.4036 58.6672 -57.4629 -57.4344 -179.3636 64.5063 59.6746 -62.2547 -178.3848 10.2859 -178.0174 -169.8868 1.8098 10.2192 -178.0235 -169.6084 2.1489 -174.671 -55.4647 66.3931 61.6993 -179.0943 -57.2365 -55.7995 63.4068 -174.7354 60.1897 -179.73 -59.6682 -177.9973 -57.9169 62.1449 -61.6066 58.4738 178.5356 168.4423 -7.7433 -3.7446 -179.9302 168.1056 -7.8723 -4.1238 179.8984 1.6859 177.7986 -175.6288 0.4839 2.0679 177.9739 179.3898 -4.7042 -149.0278 91.5462 -28.1004 33.6766 -85.7494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 625 A 602 A 602 956 625 87 87 2105.8683939169 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 -0.0455630010 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.171232 0.000000 2.177775 2.172246 0.000000 6.248168 5.742531 4.898879 0.000000 4.999498 5.521820 6.327776 6.969148 0.000000 6.909229 6.140154 6.028454 2.165475 6.240017 0.000000 5.844030 6.572566 6.747333 6.234198 2.165189 5.616148 0.000000 6.381198 6.335500 6.381959 4.007179 4.003350 2.885597 2.876946 0.000000 5.990769 5.420502 4.995921 1.228305 5.986810 1.225813 5.335648 2.946473 0.000000 4.956432 5.509824 5.957462 5.984722 1.228266 5.339278 1.225447 2.941675 5.031268 0.000000 7.159847 7.038944 7.444702 5.347387 3.724748 3.844686 2.855071 1.473214 4.203791 2.947369 0.000000 8.365219 7.936585 8.429316 5.696872 5.074140 3.796038 4.370501 2.493722 4.557332 4.426310 1.532132 0.000000 5.054691 5.015423 5.054461 3.538250 3.539031 2.897858 2.896648 1.358622 2.521228 2.521629 2.468076 3.571605 0.000000 7.329595 7.348699 7.039446 3.724895 5.348370 2.853339 3.843501 1.474568 2.946582 4.204990 2.519274 3.018629 2.470583 0.000000 9.274075 8.809070 9.562669 7.177371 5.408909 5.213413 5.022635 3.842363 6.009786 5.057705 2.528532 1.532158 4.814769 4.476080 0.000000 4.737186 4.432605 4.154447 2.313542 4.671533 2.316991 4.208981 2.453364 1.469696 3.752506 3.709777 4.505475 1.425371 3.028036 5.850542 0.000000 4.158052 4.419185 4.740112 4.670741 2.313723 4.211876 2.318001 2.452122 3.753046 1.470565 3.026887 4.358547 1.426541 3.713700 5.300501 2.379054 0.000000 8.241872 8.542927 8.174280 5.089461 5.709388 4.358578 3.817125 2.487703 4.433136 4.575692 2.994594 3.535368 3.588405 1.528006 4.722160 4.378081 4.529870 0.000000 2.369640 2.374738 2.368718 4.150273 4.152119 4.553757 4.554914 4.230948 3.690813 3.692037 5.150750 6.224362 2.872329 5.154367 7.289782 2.401501 2.401083 6.257591 0.000000 3.598294 3.237227 2.779380 2.768649 4.933444 3.389989 4.877335 3.728998 2.402988 4.214726 4.882988 5.754619 2.480667 4.370608 7.003610 1.385969 2.761364 5.643665 1.389418 0.000000 2.801920 3.186980 3.615406 4.932997 2.768714 4.878182 3.392470 3.727691 4.214895 2.404087 4.366942 5.613596 2.481165 4.887312 6.513693 2.762216 1.384979 5.786144 1.390663 2.400566 0.000000 10.556216 9.890076 10.673709 7.888845 6.894517 5.793097 6.526693 5.037458 6.781921 6.552854 3.900325 2.545587 6.038040 5.422593 1.529867 6.890671 6.670136 5.688362 8.489019 8.067642 7.840785 0.000000 1.353529 1.362495 1.351981 5.126255 5.117333 5.796079 5.818147 5.728330 4.892232 4.897624 6.605383 7.656615 4.369784 6.623734 8.659286 3.776486 3.775082 7.720151 1.498203 2.506279 2.504054 9.835513 0.000000 7.622274 7.760859 8.083982 6.111882 3.741764 4.776794 2.481751 2.119507 5.043397 2.976629 1.093412 2.173126 3.143349 2.858431 2.790398 4.478767 3.483087 2.749355 5.780030 5.620986 4.854712 4.209880 7.224500 0.000000 6.633525 6.432470 7.117455 5.702246 2.961693 4.222264 2.771920 2.089401 4.512429 2.464447 1.090687 2.136073 2.523304 3.421560 2.705290 3.783299 2.634528 4.005232 4.769316 4.742651 3.851104 4.140973 6.136843 1.759518 0.000000 9.035235 8.686927 8.962256 5.717211 5.882357 3.901807 4.830255 2.786645 4.700133 5.099475 2.170529 1.094340 4.045706 2.741998 2.155023 4.876251 5.013076 3.019409 6.835226 6.216681 6.309404 2.760915 8.303210 2.516214 3.051056 0.000000 8.139762 7.452070 8.007506 5.169354 5.395821 3.103812 4.945280 2.689226 4.020137 4.776955 2.154831 1.095481 3.500295 3.244143 2.166958 4.146157 4.398909 4.139771 5.919690 5.338227 5.503708 2.792287 7.293139 3.067701 2.491649 1.760364 0.000000 8.035474 7.796120 7.563676 3.701209 6.112731 2.441081 4.782595 2.120448 2.935280 5.043533 2.872037 2.791197 3.126278 1.092939 4.277736 3.450434 4.468282 2.169176 5.753267 4.822297 5.603584 4.946975 7.198905 3.374684 3.792400 2.314745 2.814846 0.000000 6.898701 7.012014 6.407688 2.989632 5.686577 2.804981 4.193127 2.087115 2.493155 4.494281 3.417487 4.030271 2.524573 1.090501 5.513927 2.648986 3.777384 2.137490 4.774470 3.865602 4.741137 6.452420 6.170049 3.771980 4.174666 3.795982 4.100850 1.760332 0.000000 8.828957 8.286974 9.260447 7.404316 4.897668 5.465951 4.960242 4.095613 6.191104 4.770549 2.752192 2.159439 4.809591 5.019228 1.096693 5.856933 5.053355 5.410017 6.981011 6.861330 6.140925 2.160047 8.260668 3.121155 2.472149 3.059405 2.508326 4.926706 5.984338 0.000000 9.629903 9.388117 10.071476 7.784160 5.393921 5.949029 4.809772 4.139271 6.639983 5.058658 2.742205 2.159135 5.195768 4.695769 1.096735 6.374347 5.566091 4.593834 7.745657 7.542455 6.842169 2.160378 9.137389 2.552823 3.009679 2.509483 3.067890 4.653349 5.763339 1.756552 0.000000 8.955704 9.272805 8.708428 5.239471 6.758244 4.741055 4.818789 3.414167 4.799224 5.599009 4.026203 4.360073 4.429087 2.143640 5.555337 4.983950 5.459056 1.093580 6.970667 6.225671 6.642827 6.342298 8.397179 3.813195 5.057751 3.655939 4.881337 2.495659 2.420889 6.332418 5.432785 0.000000 7.794253 8.358897 7.930255 5.457268 5.229003 4.981125 3.161522 2.726281 4.835139 4.088270 3.252466 4.161472 3.577606 2.174725 5.241955 4.480032 4.233409 1.092914 6.022737 5.600543 5.437576 6.380915 7.438222 2.799030 4.107142 3.844943 4.822615 3.080357 2.507284 5.798523 4.992215 1.774427 0.000000 8.899928 9.114604 8.957391 5.895505 5.798674 4.819546 4.000879 2.827439 5.112564 4.787468 2.773269 3.049300 4.103204 2.189196 3.995098 5.055818 4.953722 1.091888 6.904354 6.363412 6.295742 4.902394 8.391647 2.335866 3.826104 2.427333 3.856369 2.522544 3.064862 4.789957 3.725061 1.764392 1.774587 0.000000 3.950753 3.345971 2.500337 2.482561 5.997611 3.604728 5.930244 4.585363 2.557654 5.296038 5.795230 6.522174 3.443400 5.017912 7.817543 2.133108 3.843097 6.347628 2.156034 1.082073 3.389330 8.769953 2.728627 6.574776 5.709709 6.914129 5.996321 5.336125 4.386782 7.707097 8.420806 6.800905 6.379696 7.120536 0.000000 2.529015 3.285299 3.968303 5.996939 2.483529 5.931557 3.610364 4.584255 5.296341 2.560674 5.015547 6.318417 3.444653 5.800550 7.045246 3.844071 2.133191 6.556356 2.156808 3.389006 1.082181 8.424116 2.725232 5.374378 4.367867 7.075731 6.285296 6.561474 5.705457 6.563633 7.291648 7.453708 6.096409 7.001672 4.297641 0.000000 11.128417 10.537111 11.138241 7.949222 7.531434 5.909918 6.868039 5.227877 6.924144 7.051788 4.226369 2.812853 6.368686 5.314863 2.179015 7.180643 7.148464 5.416801 8.983708 8.444300 8.386443 1.095199 10.383266 4.423517 4.708931 2.580619 3.159834 4.739712 6.350426 3.077889 2.522093 5.914167 6.209536 4.571846 9.107591 9.035998 0.000000 11.254890 10.587713 11.504413 8.939497 7.341382 6.839633 7.132740 5.958203 7.811229 7.148956 4.703874 3.499381 6.919839 6.424245 2.180263 7.837393 7.409906 6.589205 9.286545 8.967737 8.552786 1.094323 10.595751 4.890843 4.807067 3.769179 3.794391 6.007494 7.469950 2.500174 2.504032 7.265000 7.210144 5.733098 9.702900 9.040605 1.768460 0.000000 10.434650 9.558339 10.400469 7.567358 7.181137 5.411978 6.972831 5.187895 6.484534 6.844575 4.229314 2.808209 6.050523 5.598254 2.178521 6.716248 6.750579 6.123592 8.324322 7.831949 7.817393 1.095183 9.611085 4.773998 4.380259 3.115558 2.609123 5.002794 6.546315 2.524611 3.077889 6.749532 6.874375 5.475657 8.441209 8.452817 1.768312 1.768513 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6381,-1.326,.0992;-4.2856,-.4059,-1.8356;-4.7892,.8349,-.1252;-.7383,3.5496,.3434;-.0831,-3.386,.1515;.904,2.7036,-.7864;.8793,-2.3021,1.7598;1.5241,.2525,.6043;-.1136,2.5949,-.1117;.1651,-2.3515,.7653;2.4939,-.6992,.035;3.5721,.0034,-.7965;.1937,.1363,.3546;2.0546,1.3435,1.4425;4.4954,-1.0116,-1.4783;-.6621,1.2493,.1084;-.4911,-1.1145,.316;2.9234,.8148,2.5828;-2.6194,-.1143,-.1687;-2.0268,1.141,-.1079;-1.8383,-1.2486,.0239;5.5931,-.3401,-2.3056;-4.0745,-.2503,-.4986;2.9493,-1.3005,.8266;1.9557,-1.3823,-.6232;4.1713,.6641,-.1626;3.088,.6345,-1.5498;2.6134,2.0575,.8321;1.208,1.8765,1.8766;3.8996,-1.6685,-2.1235;4.9515,-1.6557,-.7168;3.2082,1.655,3.2222;2.3766,.0879,3.1886;3.8416,.3473,2.2213;-2.6037,2.0384,-.2888;-2.2802,-2.2364,.014;6.227,.2959,-1.6786;6.2376,-1.0819,-2.7872;5.1643,.2902,-3.0919; 0.3700889 0.1544438 0.1321382 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= 602 RedAO= T EigKep= 2.49D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 6.37D-07 NBFU= 598 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= 618 617 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.92384167206 -1269.92384167 1 1.265329260367e+03 -7.188455386106e+03 2.547372096659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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. 12113 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= 790000000 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= 4.45D-14 1.00D-09 XBig12= 3.09D+02 9.91D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.45D-14 1.00D-09 XBig12= 1.17D+02 2.21D+00. 117 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 9.02D-01 8.56D-02. 117 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 4.42D-03 8.19D-03. 117 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 1.18D-05 3.08D-04. 98 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 2.29D-08 1.60D-05. 45 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 3.61D-11 6.77D-07. 3 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 5.63D-14 2.13D-08. 1 vectors produced by pass 8 Test12= 4.45D-14 1.00D-09 XBig12= 1.01D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 732 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.755 0.638 312.464 19.853 0.329 205.901 375.840 0.294 349.221 23.242 10.879 243.988 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT38092.400S 2023-02-17T21:00:46.000 -24.72828 -24.72753 -24.72250 -19.18342 -19.18320 -19.18251 -19.18229 -14.57682 -14.57659 -14.35986 -10.44675 -10.27941 -10.26030 -10.26014 -10.23045 -10.23038 -10.22617 -10.21106 -10.20833 -10.16483 -10.16276 -10.16145 -10.15252 -1.33168 -1.26006 -1.25972 -1.24635 -1.23998 -1.08483 -1.08447 -0.98513 -0.91664 -0.85806 -0.83695 -0.79845 -0.77176 -0.74767 -0.74064 -0.72843 -0.70345 -0.65801 -0.65722 -0.62145 -0.61354 -0.61025 -0.60583 -0.60121 -0.58304 -0.57150 -0.56806 -0.55137 -0.54863 -0.54717 -0.53959 -0.53205 -0.50866 -0.49908 -0.49089 -0.48691 -0.48008 -0.46584 -0.45206 -0.44820 -0.44594 -0.43500 -0.42985 -0.42297 -0.41961 -0.41413 -0.41101 -0.39734 -0.38923 -0.37669 -0.36056 -0.35909 -0.34951 -0.34756 -0.34310 -0.34069 -0.33899 -0.33602 -0.33495 -0.32831 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1.46288 1.46922 1.47465 1.47543 1.48410 1.49443 1.50093 1.50408 1.51629 1.53215 1.53411 1.54526 1.54888 1.55366 1.56444 1.56598 1.57463 1.58419 1.58572 1.59922 1.60185 1.61460 1.62353 1.62983 1.63631 1.64241 1.64813 1.65721 1.66193 1.66677 1.68592 1.68742 1.69929 1.70708 1.70870 1.72425 1.73237 1.74262 1.74929 1.75317 1.76554 1.77674 1.78141 1.79176 1.79589 1.80053 1.81240 1.81601 1.82355 1.82967 1.84162 1.84876 1.87490 1.88035 1.88888 1.89710 1.90708 1.93404 1.94161 1.95414 1.97045 1.99399 2.00159 2.00953 2.01715 2.04440 2.05086 2.07322 2.08586 2.09811 2.10785 2.12239 2.13322 2.14673 2.15336 2.16624 2.17362 2.17785 2.18971 2.19907 2.21097 2.21931 2.23230 2.24338 2.26729 2.28098 2.30388 2.30837 2.31783 2.34806 2.35805 2.36934 2.38291 2.38638 2.40027 2.42743 2.42983 2.44272 2.46104 2.46300 2.48090 2.50084 2.51402 2.53314 2.53481 2.54295 2.55447 2.57406 2.57497 2.59004 2.60682 2.61887 2.62519 2.63846 2.65382 2.66491 2.66763 2.67638 2.68734 2.70074 2.70611 2.71648 2.72651 2.73231 2.73560 2.75339 2.76002 2.77776 2.78158 2.79283 2.80797 2.80997 2.81617 2.81980 2.83226 2.84340 2.85464 2.86424 2.87111 2.87345 2.88268 2.89302 2.89581 2.91616 2.92067 2.92970 2.96061 2.97812 2.98994 2.99848 3.02824 3.03542 3.05379 3.07848 3.09745 3.10810 3.14142 3.15909 3.18308 3.22878 3.25321 3.26781 3.29198 3.30770 3.32854 3.33518 3.35336 3.38785 3.41785 3.43508 3.46005 3.53433 3.53935 3.55144 3.55675 3.60001 3.61422 3.68671 3.70615 3.72716 3.73835 3.74576 3.75200 3.75619 3.76361 3.77010 3.77473 3.78138 3.79975 3.81463 3.81756 3.82062 3.82509 3.83854 3.86280 3.87242 3.90401 3.90879 3.91664 3.92537 3.94896 3.96441 4.09060 4.10985 4.11450 4.12118 4.13382 4.15906 4.19207 4.21991 4.23386 4.33932 4.52290 4.52426 4.65061 4.71787 4.72617 4.80841 4.86423 4.90092 4.92399 5.04280 5.05906 5.07218 5.08542 5.08900 5.10278 5.10839 5.20352 5.21295 5.68229 5.71505 6.23134 6.23753 6.32082 6.34088 6.36115 6.37798 6.38581 6.40104 6.46348 6.71991 6.72999 23.47946 23.59644 23.86427 23.87288 23.88635 23.90776 23.93005 23.95805 23.96900 23.97731 24.01327 24.05341 24.13444 35.36919 35.40015 35.62186 49.87602 49.87736 49.96867 49.97063 66.74549 66.75432 66.80766 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 O O O O N N N 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 H H H H -0.119068 -0.083575 -0.125937 -0.019380 -0.016397 -0.016190 -0.001710 0.627998 -0.218430 -0.211225 -0.662210 -0.158089 0.084480 -0.315944 -0.293400 0.060130 0.005026 -0.512584 -0.807596 -0.344503 -0.287990 -0.650675 1.263018 0.207457 0.213472 0.159832 0.168178 0.197841 0.204890 0.149706 0.153173 0.169145 0.167474 0.162497 0.207443 0.206074 0.143500 0.148803 0.144765 -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 F F F O O O O N N N C C C C C C C C C C C C C -0.119068 -0.083575 -0.125937 -0.019380 -0.016397 -0.016190 -0.001710 0.627998 -0.218430 -0.211225 -0.241281 0.169921 0.084480 0.086787 0.009479 0.060130 0.005026 -0.013469 -0.807596 -0.137061 -0.081916 -0.213607 1.263018 0.00000 1.36914460e+00 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Gaussian 16 17-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] 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 0 319.1520095999998 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oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/octanol/C #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 benefin CONF13 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 16 16 16 16 14 14 14 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 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 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 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 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 625 A 602 A 602 956 625 87 87 2105.8683939169 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 -0.0455630010 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.171232 0.000000 2.177775 2.172246 0.000000 6.248168 5.742531 4.898879 0.000000 4.999498 5.521820 6.327776 6.969148 0.000000 6.909229 6.140154 6.028454 2.165475 6.240017 0.000000 5.844030 6.572566 6.747333 6.234198 2.165189 5.616148 0.000000 6.381198 6.335500 6.381959 4.007179 4.003350 2.885597 2.876946 0.000000 5.990769 5.420502 4.995921 1.228305 5.986810 1.225813 5.335648 2.946473 0.000000 4.956432 5.509824 5.957462 5.984722 1.228266 5.339278 1.225447 2.941675 5.031268 0.000000 7.159847 7.038944 7.444702 5.347387 3.724748 3.844686 2.855071 1.473214 4.203791 2.947369 0.000000 8.365219 7.936585 8.429316 5.696872 5.074140 3.796038 4.370501 2.493722 4.557332 4.426310 1.532132 0.000000 5.054691 5.015423 5.054461 3.538250 3.539031 2.897858 2.896648 1.358622 2.521228 2.521629 2.468076 3.571605 0.000000 7.329595 7.348699 7.039446 3.724895 5.348370 2.853339 3.843501 1.474568 2.946582 4.204990 2.519274 3.018629 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8.286974 9.260447 7.404316 4.897668 5.465951 4.960242 4.095613 6.191104 4.770549 2.752192 2.159439 4.809591 5.019228 1.096693 5.856933 5.053355 5.410017 6.981011 6.861330 6.140925 2.160047 8.260668 3.121155 2.472149 3.059405 2.508326 4.926706 5.984338 0.000000 9.629903 9.388117 10.071476 7.784160 5.393921 5.949029 4.809772 4.139271 6.639983 5.058658 2.742205 2.159135 5.195768 4.695769 1.096735 6.374347 5.566091 4.593834 7.745657 7.542455 6.842169 2.160378 9.137389 2.552823 3.009679 2.509483 3.067890 4.653349 5.763339 1.756552 0.000000 8.955704 9.272805 8.708428 5.239471 6.758244 4.741055 4.818789 3.414167 4.799224 5.599009 4.026203 4.360073 4.429087 2.143640 5.555337 4.983950 5.459056 1.093580 6.970667 6.225671 6.642827 6.342298 8.397179 3.813195 5.057751 3.655939 4.881337 2.495659 2.420889 6.332418 5.432785 0.000000 7.794253 8.358897 7.930255 5.457268 5.229003 4.981125 3.161522 2.726281 4.835139 4.088270 3.252466 4.161472 3.577606 2.174725 5.241955 4.480032 4.233409 1.092914 6.022737 5.600543 5.437576 6.380915 7.438222 2.799030 4.107142 3.844943 4.822615 3.080357 2.507284 5.798523 4.992215 1.774427 0.000000 8.899928 9.114604 8.957391 5.895505 5.798674 4.819546 4.000879 2.827439 5.112564 4.787468 2.773269 3.049300 4.103204 2.189196 3.995098 5.055818 4.953722 1.091888 6.904354 6.363412 6.295742 4.902394 8.391647 2.335866 3.826104 2.427333 3.856369 2.522544 3.064862 4.789957 3.725061 1.764392 1.774587 0.000000 3.950753 3.345971 2.500337 2.482561 5.997611 3.604728 5.930244 4.585363 2.557654 5.296038 5.795230 6.522174 3.443400 5.017912 7.817543 2.133108 3.843097 6.347628 2.156034 1.082073 3.389330 8.769953 2.728627 6.574776 5.709709 6.914129 5.996321 5.336125 4.386782 7.707097 8.420806 6.800905 6.379696 7.120536 0.000000 2.529015 3.285299 3.968303 5.996939 2.483529 5.931557 3.610364 4.584255 5.296341 2.560674 5.015547 6.318417 3.444653 5.800550 7.045246 3.844071 2.133191 6.556356 2.156808 3.389006 1.082181 8.424116 2.725232 5.374378 4.367867 7.075731 6.285296 6.561474 5.705457 6.563633 7.291648 7.453708 6.096409 7.001672 4.297641 0.000000 11.128417 10.537111 11.138241 7.949222 7.531434 5.909918 6.868039 5.227877 6.924144 7.051788 4.226369 2.812853 6.368686 5.314863 2.179015 7.180643 7.148464 5.416801 8.983708 8.444300 8.386443 1.095199 10.383266 4.423517 4.708931 2.580619 3.159834 4.739712 6.350426 3.077889 2.522093 5.914167 6.209536 4.571846 9.107591 9.035998 0.000000 11.254890 10.587713 11.504413 8.939497 7.341382 6.839633 7.132740 5.958203 7.811229 7.148956 4.703874 3.499381 6.919839 6.424245 2.180263 7.837393 7.409906 6.589205 9.286545 8.967737 8.552786 1.094323 10.595751 4.890843 4.807067 3.769179 3.794391 6.007494 7.469950 2.500174 2.504032 7.265000 7.210144 5.733098 9.702900 9.040605 1.768460 0.000000 10.434650 9.558339 10.400469 7.567358 7.181137 5.411978 6.972831 5.187895 6.484534 6.844575 4.229314 2.808209 6.050523 5.598254 2.178521 6.716248 6.750579 6.123592 8.324322 7.831949 7.817393 1.095183 9.611085 4.773998 4.380259 3.115558 2.609123 5.002794 6.546315 2.524611 3.077889 6.749532 6.874375 5.475657 8.441209 8.452817 1.768312 1.768513 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6381,-1.326,.0992;-4.2856,-.4059,-1.8356;-4.7892,.8349,-.1252;-.7383,3.5496,.3434;-.0831,-3.386,.1515;.904,2.7036,-.7864;.8793,-2.3021,1.7598;1.5241,.2525,.6043;-.1136,2.5949,-.1117;.1651,-2.3515,.7653;2.4939,-.6992,.035;3.5721,.0034,-.7965;.1937,.1363,.3546;2.0546,1.3435,1.4425;4.4954,-1.0116,-1.4783;-.6621,1.2493,.1084;-.4911,-1.1145,.316;2.9234,.8148,2.5828;-2.6194,-.1143,-.1687;-2.0268,1.141,-.1079;-1.8383,-1.2486,.0239;5.5931,-.3401,-2.3056;-4.0745,-.2503,-.4986;2.9493,-1.3005,.8266;1.9557,-1.3823,-.6232;4.1713,.6641,-.1626;3.088,.6345,-1.5498;2.6134,2.0575,.8321;1.208,1.8765,1.8766;3.8996,-1.6685,-2.1235;4.9515,-1.6557,-.7168;3.2082,1.655,3.2222;2.3766,.0879,3.1886;3.8416,.3473,2.2213;-2.6037,2.0384,-.2888;-2.2802,-2.2364,.014;6.227,.2959,-1.6786;6.2376,-1.0819,-2.7872;5.1643,.2902,-3.0919; 0.3700889 0.1544438 0.1321382 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= 602 RedAO= T EigKep= 2.49D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 6.37D-07 NBFU= 598 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= 618 617 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.92384167209 -1269.92384167 1 1.265329260553e+03 -7.188455385260e+03 2.547372095627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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. PT295.700S 2023-02-17T21:01:24.000 -24.72828 -24.72753 -24.72250 -19.18342 -19.18320 -19.18251 -19.18229 -14.57682 -14.57659 -14.35986 -10.44675 -10.27941 -10.26030 -10.26014 -10.23045 -10.23038 -10.22617 -10.21106 -10.20833 -10.16483 -10.16276 -10.16145 -10.15252 -1.33168 -1.26006 -1.25972 -1.24635 -1.23998 -1.08483 -1.08447 -0.98513 -0.91664 -0.85806 -0.83695 -0.79845 -0.77176 -0.74767 -0.74064 -0.72843 -0.70345 -0.65801 -0.65722 -0.62145 -0.61354 -0.61025 -0.60583 -0.60121 -0.58304 -0.57150 -0.56806 -0.55137 -0.54863 -0.54717 -0.53959 -0.53205 -0.50866 -0.49908 -0.49089 -0.48691 -0.48008 -0.46584 -0.45206 -0.44820 -0.44594 -0.43500 -0.42985 -0.42297 -0.41961 -0.41413 -0.41101 -0.39734 -0.38923 -0.37669 -0.36056 -0.35909 -0.34951 -0.34756 -0.34310 -0.34069 -0.33899 -0.33602 -0.33495 -0.32831 -0.32539 -0.31060 -0.29912 -0.23536 -0.11637 -0.10963 -0.04974 -0.04163 0.00355 0.01409 0.02088 0.02190 0.02675 0.03502 0.03686 0.04013 0.04815 0.04973 0.05367 0.06142 0.06317 0.07085 0.07174 0.07380 0.07841 0.08103 0.08695 0.09023 0.09162 0.09563 0.09728 0.10581 0.10912 0.11065 0.11436 0.11745 0.12288 0.12515 0.12988 0.13333 0.13470 0.13553 0.14190 0.14572 0.14909 0.15392 0.15636 0.16080 0.16444 0.16688 0.16854 0.17071 0.17421 0.17838 0.18187 0.18775 0.18968 0.19052 0.19192 0.19440 0.19903 0.20284 0.20446 0.20801 0.20972 0.21334 0.21934 0.22288 0.22504 0.22902 0.23117 0.23364 0.23454 0.23613 0.23748 0.24747 0.24859 0.25263 0.25756 0.25809 0.26153 0.26354 0.26895 0.27070 0.27462 0.27943 0.28229 0.28558 0.28879 0.29293 0.30034 0.30190 0.30385 0.30741 0.31057 0.31569 0.32185 0.32475 0.32923 0.33207 0.33682 0.33827 0.34076 0.34403 0.34724 0.35316 0.35460 0.35740 0.35920 0.36896 0.37066 0.37407 0.37934 0.38075 0.38530 0.39406 0.39867 0.40019 0.40459 0.41007 0.41475 0.41632 0.41865 0.42891 0.43461 0.44039 0.44193 0.45242 0.45360 0.45944 0.46183 0.46619 0.47539 0.47668 0.47961 0.48407 0.49429 0.49928 0.50165 0.51337 0.52111 0.52880 0.54476 0.54693 0.56591 0.56834 0.58302 0.58385 0.59173 0.59503 0.61081 0.61789 0.61968 0.62987 0.63526 0.63611 0.64553 0.65305 0.65874 0.67015 0.67211 0.67902 0.68136 0.68289 0.68459 0.68741 0.69650 0.69734 0.71033 0.71703 0.72277 0.72981 0.73377 0.74050 0.74663 0.74775 0.75152 0.76146 0.76742 0.77031 0.78122 0.78304 0.79798 0.80074 0.80501 0.81074 0.83524 0.86144 0.86721 0.87560 0.87664 0.89384 0.89852 0.90455 0.91838 0.92292 0.93644 0.94178 0.95166 0.95654 0.97711 0.98185 0.99404 1.00157 1.00412 1.01591 1.01845 1.03305 1.04426 1.06097 1.06980 1.07298 1.07416 1.08396 1.09530 1.10336 1.11873 1.13852 1.15860 1.16748 1.17335 1.18567 1.19623 1.19730 1.20579 1.21250 1.21520 1.22055 1.23891 1.24773 1.25879 1.27576 1.27814 1.28892 1.29842 1.33193 1.34069 1.34757 1.35139 1.37159 1.38255 1.38625 1.40812 1.41295 1.41860 1.42330 1.43056 1.43813 1.44559 1.46288 1.46922 1.47465 1.47543 1.48410 1.49443 1.50093 1.50408 1.51629 1.53215 1.53411 1.54526 1.54888 1.55366 1.56444 1.56598 1.57463 1.58419 1.58572 1.59922 1.60185 1.61460 1.62353 1.62983 1.63631 1.64241 1.64813 1.65721 1.66193 1.66677 1.68592 1.68742 1.69929 1.70708 1.70870 1.72425 1.73237 1.74262 1.74929 1.75317 1.76554 1.77674 1.78141 1.79176 1.79589 1.80053 1.81240 1.81601 1.82355 1.82967 1.84162 1.84876 1.87490 1.88035 1.88888 1.89710 1.90708 1.93404 1.94161 1.95414 1.97045 1.99399 2.00159 2.00953 2.01715 2.04440 2.05086 2.07322 2.08586 2.09811 2.10785 2.12239 2.13322 2.14673 2.15336 2.16624 2.17362 2.17785 2.18971 2.19907 2.21097 2.21931 2.23230 2.24338 2.26729 2.28098 2.30388 2.30837 2.31783 2.34806 2.35805 2.36934 2.38291 2.38638 2.40027 2.42743 2.42983 2.44272 2.46104 2.46300 2.48090 2.50084 2.51402 2.53314 2.53481 2.54295 2.55447 2.57406 2.57497 2.59004 2.60682 2.61887 2.62519 2.63846 2.65382 2.66491 2.66763 2.67638 2.68734 2.70074 2.70611 2.71648 2.72651 2.73231 2.73560 2.75339 2.76002 2.77776 2.78158 2.79283 2.80797 2.80997 2.81617 2.81980 2.83226 2.84340 2.85464 2.86424 2.87111 2.87345 2.88268 2.89302 2.89581 2.91616 2.92067 2.92970 2.96061 2.97812 2.98994 2.99848 3.02824 3.03542 3.05379 3.07848 3.09745 3.10810 3.14142 3.15909 3.18308 3.22878 3.25321 3.26781 3.29198 3.30770 3.32854 3.33518 3.35336 3.38785 3.41785 3.43508 3.46005 3.53433 3.53935 3.55144 3.55675 3.60001 3.61422 3.68671 3.70615 3.72716 3.73835 3.74576 3.75200 3.75619 3.76361 3.77010 3.77473 3.78138 3.79975 3.81463 3.81756 3.82062 3.82509 3.83854 3.86280 3.87242 3.90401 3.90879 3.91664 3.92537 3.94896 3.96441 4.09060 4.10985 4.11450 4.12118 4.13382 4.15906 4.19207 4.21991 4.23386 4.33932 4.52290 4.52426 4.65061 4.71787 4.72617 4.80841 4.86423 4.90092 4.92399 5.04280 5.05906 5.07218 5.08542 5.08900 5.10278 5.10839 5.20352 5.21295 5.68229 5.71505 6.23134 6.23753 6.32082 6.34088 6.36115 6.37798 6.38581 6.40104 6.46348 6.71991 6.72999 23.47946 23.59644 23.86427 23.87288 23.88635 23.90776 23.93005 23.95805 23.96900 23.97731 24.01327 24.05341 24.13444 35.36919 35.40015 35.62186 49.87602 49.87736 49.96867 49.97063 66.74549 66.75432 66.80766 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 O O O O N N N 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 H H H H -0.119068 -0.083575 -0.125937 -0.019380 -0.016397 -0.016190 -0.001710 0.627998 -0.218430 -0.211225 -0.662210 -0.158089 0.084481 -0.315944 -0.293400 0.060130 0.005026 -0.512584 -0.807596 -0.344503 -0.287990 -0.650675 1.263018 0.207457 0.213472 0.159832 0.168178 0.197841 0.204890 0.149706 0.153173 0.169145 0.167474 0.162497 0.207443 0.206074 0.143500 0.148803 0.144765 -0.00000 3.4800 0.2823 0.6670 3.5546 -134.8347 -162.6526 -136.6828 1.2751 0.0831 6.5438 9.8886 -17.9292 8.0406 1.2751 0.0831 6.5438 36.7824 -15.3155 -0.8835 -32.6956 1.3046 16.6156 -14.6722 11.1604 -8.1003 22.7088 -7184.0171 -2775.4823 -1211.4233 -24.1681 54.5944 61.3428 19.1612 52.4864 13.9766 -1519.6853 -1377.0836 -595.6951 16.3874 36.0966 18.4955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-17T00:00:00.000 0 Wavefunction benefin CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9238417 RMSD=3.545e-09 Dipole=-1.3806001,-0.0305342,-0.2208506 Quadrupole=7.4040119,-14.4835784,7.0795666,0.4590282,0.2842131,-0.8135681 PG=C01 [X(C13H16F3N3O4)] 0 4.5539083555 -1.02320963 -0.0375031687 0 4.1926649199 0.2304422333 1.69804011 0 4.5567193152 1.1452924427 -0.2382359499 0 0.3104027069 3.4503245399 -1.047331003 0 0.1580144 -3.3435143679 0.4984885053 0 -1.2339209924 2.7357682022 0.2919804637 0 -0.9254712858 -2.656919605 -1.2458419694 0 -1.7173398214 0.0264264471 -0.5754561044 0 -0.2310880865 2.5639436454 -0.391701131 0 -0.1810620931 -2.4660739612 -0.2912984766 0 -2.5998613136 -0.8570659907 0.2061816425 0 -3.7008949098 -0.0773996481 0.9323173145 0 -0.3753566976 0.0469934956 -0.3644798428 0 -2.3484126132 0.8974123517 -1.5841593544 0 -4.5292569326 -0.9980558171 1.8343796497 0 0.4055113619 1.2394124053 -0.3725723316 0 0.3978545514 -1.1257149117 -0.1156437183 0 -3.2099484407 0.1023539184 -2.5641793677 0 2.4624301929 0.084746499 0.0780269511 0 1.780149941 1.2633679939 -0.1973425599 0 1.7590468244 -1.1133345659 0.1396412512 0 -5.6477360448 -0.2508384198 2.563188908 0 3.9324683805 0.1094659079 0.3661036819 0 -3.0338460646 -1.6287261885 -0.4354936843 0 -1.9953910776 -1.3632091476 0.9598606863 0 -4.3639057124 0.4075813094 0.2092745555 0 -3.2415343969 0.7178977232 1.5294516614 0 -2.9388654768 1.6787330574 -1.098959934 0 -1.5549714371 1.3893950626 -2.1477168537 0 -3.8696535133 -1.4772979804 2.5678548169 0 -4.9600155599 -1.805863917 1.2304587251 0 -3.572397621 0.7822706474 -3.3402337638 0 -2.6303676864 -0.6915626324 -3.0419276792 0 -4.0815114052 -0.3442625055 -2.0813428299 0 2.2964551841 2.2141303887 -0.2163502918 0 2.2704648466 -2.0498197989 0.3200920897 0 -6.3432830425 0.2090336906 1.8531234681 0 -6.2233939701 -0.9249835163 3.2048193031 0 -5.242404119 0.5464794123 3.1951826418 Gaussian 16 17-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5539,-1.0232,-.0375;4.1927,.2304,1.698;4.5567,1.1453,-.2382;.3104,3.4503,-1.0473;.158,-3.3435,.4985;-1.2339,2.7358,.292;-.9255,-2.6569,-1.2458;-1.7173,.0264,-.5755;-.2311,2.5639,-.3917;-.1811,-2.4661,-.2913;-2.5999,-.8571,.2062;-3.7009,-.0774,.9323;-.3754,.047,-.3645;-2.3484,.8974,-1.5842;-4.5293,-.9981,1.8344;.4055,1.2394,-.3726;.3979,-1.1257,-.1156;-3.2099,.1024,-2.5642;2.4624,.0847,.078;1.7801,1.2634,-.1973;1.759,-1.1133,.1396;-5.6477,-.2508,2.5632;3.9325,.1095,.3661;-3.0338,-1.6287,-.4355;-1.9954,-1.3632,.9599;-4.3639,.4076,.2093;-3.2415,.7179,1.5295;-2.9389,1.6787,-1.099;-1.555,1.3894,-2.1477;-3.8697,-1.4773,2.5679;-4.96,-1.8059,1.2305;-3.5724,.7823,-3.3402;-2.6304,-.6916,-3.0419;-4.0815,-.3443,-2.0813;2.2965,2.2141,-.2163;2.2705,-2.0498,.3201;-6.3433,.209,1.8531;-6.2234,-.925,3.2048;-5.2424,.5465,3.1952; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/octanol/C #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 benefin CONF13 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 16 16 16 16 14 14 14 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 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 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 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 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 625 A 602 A 602 956 625 87 87 2105.8683939169 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 -0.0455630010 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.171232 0.000000 2.177775 2.172246 0.000000 6.248168 5.742531 4.898879 0.000000 4.999498 5.521820 6.327776 6.969148 0.000000 6.909229 6.140154 6.028454 2.165475 6.240017 0.000000 5.844030 6.572566 6.747333 6.234198 2.165189 5.616148 0.000000 6.381198 6.335500 6.381959 4.007179 4.003350 2.885597 2.876946 0.000000 5.990769 5.420502 4.995921 1.228305 5.986810 1.225813 5.335648 2.946473 0.000000 4.956432 5.509824 5.957462 5.984722 1.228266 5.339278 1.225447 2.941675 5.031268 0.000000 7.159847 7.038944 7.444702 5.347387 3.724748 3.844686 2.855071 1.473214 4.203791 2.947369 0.000000 8.365219 7.936585 8.429316 5.696872 5.074140 3.796038 4.370501 2.493722 4.557332 4.426310 1.532132 0.000000 5.054691 5.015423 5.054461 3.538250 3.539031 2.897858 2.896648 1.358622 2.521228 2.521629 2.468076 3.571605 0.000000 7.329595 7.348699 7.039446 3.724895 5.348370 2.853339 3.843501 1.474568 2.946582 4.204990 2.519274 3.018629 2.470583 0.000000 9.274075 8.809070 9.562669 7.177371 5.408909 5.213413 5.022635 3.842363 6.009786 5.057705 2.528532 1.532158 4.814769 4.476080 0.000000 4.737186 4.432605 4.154447 2.313542 4.671533 2.316991 4.208981 2.453364 1.469696 3.752506 3.709777 4.505475 1.425371 3.028036 5.850542 0.000000 4.158052 4.419185 4.740112 4.670741 2.313723 4.211876 2.318001 2.452122 3.753046 1.470565 3.026887 4.358547 1.426541 3.713700 5.300501 2.379054 0.000000 8.241872 8.542927 8.174280 5.089461 5.709388 4.358578 3.817125 2.487703 4.433136 4.575692 2.994594 3.535368 3.588405 1.528006 4.722160 4.378081 4.529870 0.000000 2.369640 2.374738 2.368718 4.150273 4.152119 4.553757 4.554914 4.230948 3.690813 3.692037 5.150750 6.224362 2.872329 5.154367 7.289782 2.401501 2.401083 6.257591 0.000000 3.598294 3.237227 2.779380 2.768649 4.933444 3.389989 4.877335 3.728998 2.402988 4.214726 4.882988 5.754619 2.480667 4.370608 7.003610 1.385969 2.761364 5.643665 1.389418 0.000000 2.801920 3.186980 3.615406 4.932997 2.768714 4.878182 3.392470 3.727691 4.214895 2.404087 4.366942 5.613596 2.481165 4.887312 6.513693 2.762216 1.384979 5.786144 1.390663 2.400566 0.000000 10.556216 9.890076 10.673709 7.888845 6.894517 5.793097 6.526693 5.037458 6.781921 6.552854 3.900325 2.545587 6.038040 5.422593 1.529867 6.890671 6.670136 5.688362 8.489019 8.067642 7.840785 0.000000 1.353529 1.362495 1.351981 5.126255 5.117333 5.796079 5.818147 5.728330 4.892232 4.897624 6.605383 7.656615 4.369784 6.623734 8.659286 3.776486 3.775082 7.720151 1.498203 2.506279 2.504054 9.835513 0.000000 7.622274 7.760859 8.083982 6.111882 3.741764 4.776794 2.481751 2.119507 5.043397 2.976629 1.093412 2.173126 3.143349 2.858431 2.790398 4.478767 3.483087 2.749355 5.780030 5.620986 4.854712 4.209880 7.224500 0.000000 6.633525 6.432470 7.117455 5.702246 2.961693 4.222264 2.771920 2.089401 4.512429 2.464447 1.090687 2.136073 2.523304 3.421560 2.705290 3.783299 2.634528 4.005232 4.769316 4.742651 3.851104 4.140973 6.136843 1.759518 0.000000 9.035235 8.686927 8.962256 5.717211 5.882357 3.901807 4.830255 2.786645 4.700133 5.099475 2.170529 1.094340 4.045706 2.741998 2.155023 4.876251 5.013076 3.019409 6.835226 6.216681 6.309404 2.760915 8.303210 2.516214 3.051056 0.000000 8.139762 7.452070 8.007506 5.169354 5.395821 3.103812 4.945280 2.689226 4.020137 4.776955 2.154831 1.095481 3.500295 3.244143 2.166958 4.146157 4.398909 4.139771 5.919690 5.338227 5.503708 2.792287 7.293139 3.067701 2.491649 1.760364 0.000000 8.035474 7.796120 7.563676 3.701209 6.112731 2.441081 4.782595 2.120448 2.935280 5.043533 2.872037 2.791197 3.126278 1.092939 4.277736 3.450434 4.468282 2.169176 5.753267 4.822297 5.603584 4.946975 7.198905 3.374684 3.792400 2.314745 2.814846 0.000000 6.898701 7.012014 6.407688 2.989632 5.686577 2.804981 4.193127 2.087115 2.493155 4.494281 3.417487 4.030271 2.524573 1.090501 5.513927 2.648986 3.777384 2.137490 4.774470 3.865602 4.741137 6.452420 6.170049 3.771980 4.174666 3.795982 4.100850 1.760332 0.000000 8.828957 8.286974 9.260447 7.404316 4.897668 5.465951 4.960242 4.095613 6.191104 4.770549 2.752192 2.159439 4.809591 5.019228 1.096693 5.856933 5.053355 5.410017 6.981011 6.861330 6.140925 2.160047 8.260668 3.121155 2.472149 3.059405 2.508326 4.926706 5.984338 0.000000 9.629903 9.388117 10.071476 7.784160 5.393921 5.949029 4.809772 4.139271 6.639983 5.058658 2.742205 2.159135 5.195768 4.695769 1.096735 6.374347 5.566091 4.593834 7.745657 7.542455 6.842169 2.160378 9.137389 2.552823 3.009679 2.509483 3.067890 4.653349 5.763339 1.756552 0.000000 8.955704 9.272805 8.708428 5.239471 6.758244 4.741055 4.818789 3.414167 4.799224 5.599009 4.026203 4.360073 4.429087 2.143640 5.555337 4.983950 5.459056 1.093580 6.970667 6.225671 6.642827 6.342298 8.397179 3.813195 5.057751 3.655939 4.881337 2.495659 2.420889 6.332418 5.432785 0.000000 7.794253 8.358897 7.930255 5.457268 5.229003 4.981125 3.161522 2.726281 4.835139 4.088270 3.252466 4.161472 3.577606 2.174725 5.241955 4.480032 4.233409 1.092914 6.022737 5.600543 5.437576 6.380915 7.438222 2.799030 4.107142 3.844943 4.822615 3.080357 2.507284 5.798523 4.992215 1.774427 0.000000 8.899928 9.114604 8.957391 5.895505 5.798674 4.819546 4.000879 2.827439 5.112564 4.787468 2.773269 3.049300 4.103204 2.189196 3.995098 5.055818 4.953722 1.091888 6.904354 6.363412 6.295742 4.902394 8.391647 2.335866 3.826104 2.427333 3.856369 2.522544 3.064862 4.789957 3.725061 1.764392 1.774587 0.000000 3.950753 3.345971 2.500337 2.482561 5.997611 3.604728 5.930244 4.585363 2.557654 5.296038 5.795230 6.522174 3.443400 5.017912 7.817543 2.133108 3.843097 6.347628 2.156034 1.082073 3.389330 8.769953 2.728627 6.574776 5.709709 6.914129 5.996321 5.336125 4.386782 7.707097 8.420806 6.800905 6.379696 7.120536 0.000000 2.529015 3.285299 3.968303 5.996939 2.483529 5.931557 3.610364 4.584255 5.296341 2.560674 5.015547 6.318417 3.444653 5.800550 7.045246 3.844071 2.133191 6.556356 2.156808 3.389006 1.082181 8.424116 2.725232 5.374378 4.367867 7.075731 6.285296 6.561474 5.705457 6.563633 7.291648 7.453708 6.096409 7.001672 4.297641 0.000000 11.128417 10.537111 11.138241 7.949222 7.531434 5.909918 6.868039 5.227877 6.924144 7.051788 4.226369 2.812853 6.368686 5.314863 2.179015 7.180643 7.148464 5.416801 8.983708 8.444300 8.386443 1.095199 10.383266 4.423517 4.708931 2.580619 3.159834 4.739712 6.350426 3.077889 2.522093 5.914167 6.209536 4.571846 9.107591 9.035998 0.000000 11.254890 10.587713 11.504413 8.939497 7.341382 6.839633 7.132740 5.958203 7.811229 7.148956 4.703874 3.499381 6.919839 6.424245 2.180263 7.837393 7.409906 6.589205 9.286545 8.967737 8.552786 1.094323 10.595751 4.890843 4.807067 3.769179 3.794391 6.007494 7.469950 2.500174 2.504032 7.265000 7.210144 5.733098 9.702900 9.040605 1.768460 0.000000 10.434650 9.558339 10.400469 7.567358 7.181137 5.411978 6.972831 5.187895 6.484534 6.844575 4.229314 2.808209 6.050523 5.598254 2.178521 6.716248 6.750579 6.123592 8.324322 7.831949 7.817393 1.095183 9.611085 4.773998 4.380259 3.115558 2.609123 5.002794 6.546315 2.524611 3.077889 6.749532 6.874375 5.475657 8.441209 8.452817 1.768312 1.768513 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6381,-1.326,.0992;-4.2856,-.4059,-1.8356;-4.7892,.8349,-.1252;-.7383,3.5496,.3434;-.0831,-3.386,.1515;.904,2.7036,-.7864;.8793,-2.3021,1.7598;1.5241,.2525,.6043;-.1136,2.5949,-.1117;.1651,-2.3515,.7653;2.4939,-.6992,.035;3.5721,.0034,-.7965;.1937,.1363,.3546;2.0546,1.3435,1.4425;4.4954,-1.0116,-1.4783;-.6621,1.2493,.1084;-.4911,-1.1145,.316;2.9234,.8148,2.5828;-2.6194,-.1143,-.1687;-2.0268,1.141,-.1079;-1.8383,-1.2486,.0239;5.5931,-.3401,-2.3056;-4.0745,-.2503,-.4986;2.9493,-1.3005,.8266;1.9557,-1.3823,-.6232;4.1713,.6641,-.1626;3.088,.6345,-1.5498;2.6134,2.0575,.8321;1.208,1.8765,1.8766;3.8996,-1.6685,-2.1235;4.9515,-1.6557,-.7168;3.2082,1.655,3.2222;2.3766,.0879,3.1886;3.8416,.3473,2.2213;-2.6037,2.0384,-.2888;-2.2802,-2.2364,.014;6.227,.2959,-1.6786;6.2376,-1.0819,-2.7872;5.1643,.2902,-3.0919; 0.3700889 0.1544438 0.1321382 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= 602 RedAO= T EigKep= 2.49D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 6.37D-07 NBFU= 598 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= 618 617 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.92384167209 -1269.92384167 1 1.265329260553e+03 -7.188455385260e+03 2.547372095627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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 2.4622 503.55 0.0622 0.000 87 88 0.70505 -1269.83335720 2 Singlet-A 2.7068 458.06 0.0245 0.000 87 89 0.70377 3 Singlet-A 3.8031 326.01 0.0271 0.000 79 89 0.11357 81 89 0.13990 83 88 0.27892 83 89 -0.10521 85 88 0.31856 85 89 -0.12790 86 88 -0.20682 86 89 0.41469 4 Singlet-A 3.8057 325.78 0.0146 0.000 79 88 0.10987 81 88 0.15281 83 88 0.12476 83 89 0.25494 85 88 0.12989 85 89 0.28256 86 88 0.44422 86 89 0.20421 5 Singlet-A 4.3149 287.34 0.0018 0.000 76 89 0.14005 78 88 -0.10589 79 89 0.11011 80 88 0.15837 81 89 0.11169 83 88 -0.11620 85 88 0.45497 86 89 -0.33203 87 91 0.22117 6 Singlet-A 4.4139 280.90 0.0457 0.000 76 88 -0.15173 78 89 0.12036 79 88 -0.12319 80 89 -0.17213 81 88 -0.13926 85 89 -0.34581 86 88 0.27722 87 90 0.39375 7 Singlet-A 4.4569 278.19 0.0012 0.000 76 89 -0.11054 83 88 0.18007 85 88 -0.13698 87 91 0.63740 8 Singlet-A 4.5044 275.25 0.1505 0.000 76 88 0.25987 77 88 -0.17909 78 89 -0.13216 80 89 0.17957 83 89 -0.26775 85 89 0.15868 87 90 0.46401 9 Singlet-A 4.5980 269.65 0.0379 0.000 76 89 0.26453 77 88 -0.11468 77 89 -0.18124 78 88 -0.18387 80 88 0.22710 83 88 -0.29426 85 88 -0.19378 86 89 0.34783 87 91 0.14671 10 Singlet-A 4.6866 264.55 0.2116 0.000 76 88 0.18063 77 88 -0.12415 80 89 0.14180 83 89 -0.25365 85 89 -0.30345 86 88 0.38423 87 90 -0.30818 PT14943.500S 2023-02-17T21:32:47.000 -24.72828 -24.72753 -24.72250 -19.18342 -19.18320 -19.18251 -19.18229 -14.57682 -14.57659 -14.35986 -10.44675 -10.27941 -10.26030 -10.26014 -10.23045 -10.23038 -10.22617 -10.21106 -10.20833 -10.16483 -10.16276 -10.16145 -10.15252 -1.33168 -1.26006 -1.25972 -1.24635 -1.23998 -1.08483 -1.08447 -0.98513 -0.91664 -0.85806 -0.83695 -0.79845 -0.77176 -0.74767 -0.74064 -0.72843 -0.70345 -0.65801 -0.65722 -0.62145 -0.61354 -0.61025 -0.60583 -0.60121 -0.58304 -0.57150 -0.56806 -0.55137 -0.54863 -0.54717 -0.53959 -0.53205 -0.50866 -0.49908 -0.49089 -0.48691 -0.48008 -0.46584 -0.45206 -0.44820 -0.44594 -0.43500 -0.42985 -0.42297 -0.41961 -0.41413 -0.41101 -0.39734 -0.38923 -0.37669 -0.36056 -0.35909 -0.34951 -0.34756 -0.34310 -0.34069 -0.33899 -0.33602 -0.33495 -0.32831 -0.32539 -0.31060 -0.29912 -0.23536 -0.11637 -0.10963 -0.04974 -0.04163 0.00355 0.01409 0.02088 0.02190 0.02675 0.03502 0.03686 0.04013 0.04815 0.04973 0.05367 0.06142 0.06317 0.07085 0.07174 0.07380 0.07841 0.08103 0.08695 0.09023 0.09162 0.09563 0.09728 0.10581 0.10912 0.11065 0.11436 0.11745 0.12288 0.12515 0.12988 0.13333 0.13470 0.13553 0.14190 0.14572 0.14909 0.15392 0.15636 0.16080 0.16444 0.16688 0.16854 0.17071 0.17421 0.17838 0.18187 0.18775 0.18968 0.19052 0.19192 0.19440 0.19903 0.20284 0.20446 0.20801 0.20972 0.21334 0.21934 0.22288 0.22504 0.22902 0.23117 0.23364 0.23454 0.23613 0.23748 0.24747 0.24859 0.25263 0.25756 0.25809 0.26153 0.26354 0.26895 0.27070 0.27462 0.27943 0.28229 0.28558 0.28879 0.29293 0.30034 0.30190 0.30385 0.30741 0.31057 0.31569 0.32185 0.32475 0.32923 0.33207 0.33682 0.33827 0.34076 0.34403 0.34724 0.35316 0.35460 0.35740 0.35920 0.36896 0.37066 0.37407 0.37934 0.38075 0.38530 0.39406 0.39867 0.40019 0.40459 0.41007 0.41475 0.41632 0.41865 0.42891 0.43461 0.44039 0.44193 0.45242 0.45360 0.45944 0.46183 0.46619 0.47539 0.47668 0.47961 0.48407 0.49429 0.49928 0.50165 0.51337 0.52111 0.52880 0.54476 0.54693 0.56591 0.56834 0.58302 0.58385 0.59173 0.59503 0.61081 0.61789 0.61968 0.62987 0.63526 0.63611 0.64553 0.65305 0.65874 0.67015 0.67211 0.67902 0.68136 0.68289 0.68459 0.68741 0.69650 0.69734 0.71033 0.71703 0.72277 0.72981 0.73377 0.74050 0.74663 0.74775 0.75152 0.76146 0.76742 0.77031 0.78122 0.78304 0.79798 0.80074 0.80501 0.81074 0.83524 0.86144 0.86721 0.87560 0.87664 0.89384 0.89852 0.90455 0.91838 0.92292 0.93644 0.94178 0.95166 0.95654 0.97711 0.98185 0.99404 1.00157 1.00412 1.01591 1.01845 1.03305 1.04426 1.06097 1.06980 1.07298 1.07416 1.08396 1.09530 1.10336 1.11873 1.13852 1.15860 1.16748 1.17335 1.18567 1.19623 1.19730 1.20579 1.21250 1.21520 1.22055 1.23891 1.24773 1.25879 1.27576 1.27814 1.28892 1.29842 1.33193 1.34069 1.34757 1.35139 1.37159 1.38255 1.38625 1.40812 1.41295 1.41860 1.42330 1.43056 1.43813 1.44559 1.46288 1.46922 1.47465 1.47543 1.48410 1.49443 1.50093 1.50408 1.51629 1.53215 1.53411 1.54526 1.54888 1.55366 1.56444 1.56598 1.57463 1.58419 1.58572 1.59922 1.60185 1.61460 1.62353 1.62983 1.63631 1.64241 1.64813 1.65721 1.66193 1.66677 1.68592 1.68742 1.69929 1.70708 1.70870 1.72425 1.73237 1.74262 1.74929 1.75317 1.76554 1.77674 1.78141 1.79176 1.79589 1.80053 1.81240 1.81601 1.82355 1.82967 1.84162 1.84876 1.87490 1.88035 1.88888 1.89710 1.90708 1.93404 1.94161 1.95414 1.97045 1.99399 2.00159 2.00953 2.01715 2.04440 2.05086 2.07322 2.08586 2.09811 2.10785 2.12239 2.13322 2.14673 2.15336 2.16624 2.17362 2.17785 2.18971 2.19907 2.21097 2.21931 2.23230 2.24338 2.26729 2.28098 2.30388 2.30837 2.31783 2.34806 2.35805 2.36934 2.38291 2.38638 2.40027 2.42743 2.42983 2.44272 2.46104 2.46300 2.48090 2.50084 2.51402 2.53314 2.53481 2.54295 2.55447 2.57406 2.57497 2.59004 2.60682 2.61887 2.62519 2.63846 2.65382 2.66491 2.66763 2.67638 2.68734 2.70074 2.70611 2.71648 2.72651 2.73231 2.73560 2.75339 2.76002 2.77776 2.78158 2.79283 2.80797 2.80997 2.81617 2.81980 2.83226 2.84340 2.85464 2.86424 2.87111 2.87345 2.88268 2.89302 2.89581 2.91616 2.92067 2.92970 2.96061 2.97812 2.98994 2.99848 3.02824 3.03542 3.05379 3.07848 3.09745 3.10810 3.14142 3.15909 3.18308 3.22878 3.25321 3.26781 3.29198 3.30770 3.32854 3.33518 3.35336 3.38785 3.41785 3.43508 3.46005 3.53433 3.53935 3.55144 3.55675 3.60001 3.61422 3.68671 3.70615 3.72716 3.73835 3.74576 3.75200 3.75619 3.76361 3.77010 3.77473 3.78138 3.79975 3.81463 3.81756 3.82062 3.82509 3.83854 3.86280 3.87242 3.90401 3.90879 3.91664 3.92537 3.94896 3.96441 4.09060 4.10985 4.11450 4.12118 4.13382 4.15906 4.19207 4.21991 4.23386 4.33932 4.52290 4.52426 4.65061 4.71787 4.72617 4.80841 4.86423 4.90092 4.92399 5.04280 5.05906 5.07218 5.08542 5.08900 5.10278 5.10839 5.20352 5.21295 5.68229 5.71505 6.23134 6.23753 6.32082 6.34088 6.36115 6.37798 6.38581 6.40104 6.46348 6.71991 6.72999 23.47946 23.59644 23.86427 23.87288 23.88635 23.90776 23.93005 23.95805 23.96900 23.97731 24.01327 24.05341 24.13444 35.36919 35.40015 35.62186 49.87602 49.87736 49.96867 49.97063 66.74549 66.75432 66.80766 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 O O O O N N N 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 H H H H -0.119068 -0.083575 -0.125937 -0.019380 -0.016397 -0.016190 -0.001710 0.627998 -0.218430 -0.211225 -0.662210 -0.158089 0.084481 -0.315944 -0.293400 0.060130 0.005026 -0.512584 -0.807596 -0.344503 -0.287990 -0.650675 1.263018 0.207457 0.213472 0.159832 0.168178 0.197841 0.204890 0.149706 0.153173 0.169145 0.167474 0.162497 0.207443 0.206074 0.143500 0.148803 0.144765 -0.00000 3.4800 0.2823 0.6670 3.5546 -134.8347 -162.6526 -136.6828 1.2751 0.0831 6.5438 9.8886 -17.9292 8.0406 1.2751 0.0831 6.5438 36.7824 -15.3155 -0.8835 -32.6956 1.3046 16.6156 -14.6722 11.1604 -8.1003 22.7088 -7184.0171 -2775.4823 -1211.4233 -24.1681 54.5944 61.3428 19.1612 52.4864 13.9766 -1519.6853 -1377.0836 -595.6951 16.3874 36.0966 18.4955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-17T00:00:00.000 0 Electronic spectrum benefin CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9238417 RMSD=1.484e-09 PG=C01 [X(C13H16F3N3O4)] 0 4.5539083555 -1.02320963 -0.0375031687 0 4.1926649199 0.2304422333 1.69804011 0 4.5567193152 1.1452924427 -0.2382359499 0 0.3104027069 3.4503245399 -1.047331003 0 0.1580144 -3.3435143679 0.4984885053 0 -1.2339209924 2.7357682022 0.2919804637 0 -0.9254712858 -2.656919605 -1.2458419694 0 -1.7173398214 0.0264264471 -0.5754561044 0 -0.2310880865 2.5639436454 -0.391701131 0 -0.1810620931 -2.4660739612 -0.2912984766 0 -2.5998613136 -0.8570659907 0.2061816425 0 -3.7008949098 -0.0773996481 0.9323173145 0 -0.3753566976 0.0469934956 -0.3644798428 0 -2.3484126132 0.8974123517 -1.5841593544 0 -4.5292569326 -0.9980558171 1.8343796497 0 0.4055113619 1.2394124053 -0.3725723316 0 0.3978545514 -1.1257149117 -0.1156437183 0 -3.2099484407 0.1023539184 -2.5641793677 0 2.4624301929 0.084746499 0.0780269511 0 1.780149941 1.2633679939 -0.1973425599 0 1.7590468244 -1.1133345659 0.1396412512 0 -5.6477360448 -0.2508384198 2.563188908 0 3.9324683805 0.1094659079 0.3661036819 0 -3.0338460646 -1.6287261885 -0.4354936843 0 -1.9953910776 -1.3632091476 0.9598606863 0 -4.3639057124 0.4075813094 0.2092745555 0 -3.2415343969 0.7178977232 1.5294516614 0 -2.9388654768 1.6787330574 -1.098959934 0 -1.5549714371 1.3893950626 -2.1477168537 0 -3.8696535133 -1.4772979804 2.5678548169 0 -4.9600155599 -1.805863917 1.2304587251 0 -3.572397621 0.7822706474 -3.3402337638 0 -2.6303676864 -0.6915626324 -3.0419276792 0 -4.0815114052 -0.3442625055 -2.0813428299 0 2.2964551841 2.2141303887 -0.2163502918 0 2.2704648466 -2.0498197989 0.3200920897 0 -6.3432830425 0.2090336906 1.8531234681 0 -6.2233939701 -0.9249835163 3.2048193031 0 -5.242404119 0.5464794123 3.1951826418 Gaussian 16 17-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5539,-1.0232,-.0375;4.1927,.2304,1.698;4.5567,1.1453,-.2382;.3104,3.4503,-1.0473;.158,-3.3435,.4985;-1.2339,2.7358,.292;-.9255,-2.6569,-1.2458;-1.7173,.0264,-.5755;-.2311,2.5639,-.3917;-.1811,-2.4661,-.2913;-2.5999,-.8571,.2062;-3.7009,-.0774,.9323;-.3754,.047,-.3645;-2.3484,.8974,-1.5842;-4.5293,-.9981,1.8344;.4055,1.2394,-.3726;.3979,-1.1257,-.1156;-3.2099,.1024,-2.5642;2.4624,.0847,.078;1.7801,1.2634,-.1973;1.759,-1.1133,.1396;-5.6477,-.2508,2.5632;3.9325,.1095,.3661;-3.0338,-1.6287,-.4355;-1.9954,-1.3632,.9599;-4.3639,.4076,.2093;-3.2415,.7179,1.5295;-2.9389,1.6787,-1.099;-1.555,1.3894,-2.1477;-3.8697,-1.4773,2.5679;-4.96,-1.8059,1.2305;-3.5724,.7823,-3.3402;-2.6304,-.6916,-3.0419;-4.0815,-.3443,-2.0813;2.2965,2.2141,-.2163;2.2705,-2.0498,.3201;-6.3433,.209,1.8531;-6.2234,-.925,3.2048;-5.2424,.5465,3.1952; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/octanol/C #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 benefin CONF13 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 16 16 16 16 14 14 14 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 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 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 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 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 1179 A 1041 A 1041 1510 1179 87 87 2105.8683939169 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 -0.0455630010 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.171232 0.000000 2.177775 2.172246 0.000000 6.248168 5.742531 4.898879 0.000000 4.999498 5.521820 6.327776 6.969148 0.000000 6.909229 6.140154 6.028454 2.165475 6.240017 0.000000 5.844030 6.572566 6.747333 6.234198 2.165189 5.616148 0.000000 6.381198 6.335500 6.381959 4.007179 4.003350 2.885597 2.876946 0.000000 5.990769 5.420502 4.995921 1.228305 5.986810 1.225813 5.335648 2.946473 0.000000 4.956432 5.509824 5.957462 5.984722 1.228266 5.339278 1.225447 2.941675 5.031268 0.000000 7.159847 7.038944 7.444702 5.347387 3.724748 3.844686 2.855071 1.473214 4.203791 2.947369 0.000000 8.365219 7.936585 8.429316 5.696872 5.074140 3.796038 4.370501 2.493722 4.557332 4.426310 1.532132 0.000000 5.054691 5.015423 5.054461 3.538250 3.539031 2.897858 2.896648 1.358622 2.521228 2.521629 2.468076 3.571605 0.000000 7.329595 7.348699 7.039446 3.724895 5.348370 2.853339 3.843501 1.474568 2.946582 4.204990 2.519274 3.018629 2.470583 0.000000 9.274075 8.809070 9.562669 7.177371 5.408909 5.213413 5.022635 3.842363 6.009786 5.057705 2.528532 1.532158 4.814769 4.476080 0.000000 4.737186 4.432605 4.154447 2.313542 4.671533 2.316991 4.208981 2.453364 1.469696 3.752506 3.709777 4.505475 1.425371 3.028036 5.850542 0.000000 4.158052 4.419185 4.740112 4.670741 2.313723 4.211876 2.318001 2.452122 3.753046 1.470565 3.026887 4.358547 1.426541 3.713700 5.300501 2.379054 0.000000 8.241872 8.542927 8.174280 5.089461 5.709388 4.358578 3.817125 2.487703 4.433136 4.575692 2.994594 3.535368 3.588405 1.528006 4.722160 4.378081 4.529870 0.000000 2.369640 2.374738 2.368718 4.150273 4.152119 4.553757 4.554914 4.230948 3.690813 3.692037 5.150750 6.224362 2.872329 5.154367 7.289782 2.401501 2.401083 6.257591 0.000000 3.598294 3.237227 2.779380 2.768649 4.933444 3.389989 4.877335 3.728998 2.402988 4.214726 4.882988 5.754619 2.480667 4.370608 7.003610 1.385969 2.761364 5.643665 1.389418 0.000000 2.801920 3.186980 3.615406 4.932997 2.768714 4.878182 3.392470 3.727691 4.214895 2.404087 4.366942 5.613596 2.481165 4.887312 6.513693 2.762216 1.384979 5.786144 1.390663 2.400566 0.000000 10.556216 9.890076 10.673709 7.888845 6.894517 5.793097 6.526693 5.037458 6.781921 6.552854 3.900325 2.545587 6.038040 5.422593 1.529867 6.890671 6.670136 5.688362 8.489019 8.067642 7.840785 0.000000 1.353529 1.362495 1.351981 5.126255 5.117333 5.796079 5.818147 5.728330 4.892232 4.897624 6.605383 7.656615 4.369784 6.623734 8.659286 3.776486 3.775082 7.720151 1.498203 2.506279 2.504054 9.835513 0.000000 7.622274 7.760859 8.083982 6.111882 3.741764 4.776794 2.481751 2.119507 5.043397 2.976629 1.093412 2.173126 3.143349 2.858431 2.790398 4.478767 3.483087 2.749355 5.780030 5.620986 4.854712 4.209880 7.224500 0.000000 6.633525 6.432470 7.117455 5.702246 2.961693 4.222264 2.771920 2.089401 4.512429 2.464447 1.090687 2.136073 2.523304 3.421560 2.705290 3.783299 2.634528 4.005232 4.769316 4.742651 3.851104 4.140973 6.136843 1.759518 0.000000 9.035235 8.686927 8.962256 5.717211 5.882357 3.901807 4.830255 2.786645 4.700133 5.099475 2.170529 1.094340 4.045706 2.741998 2.155023 4.876251 5.013076 3.019409 6.835226 6.216681 6.309404 2.760915 8.303210 2.516214 3.051056 0.000000 8.139762 7.452070 8.007506 5.169354 5.395821 3.103812 4.945280 2.689226 4.020137 4.776955 2.154831 1.095481 3.500295 3.244143 2.166958 4.146157 4.398909 4.139771 5.919690 5.338227 5.503708 2.792287 7.293139 3.067701 2.491649 1.760364 0.000000 8.035474 7.796120 7.563676 3.701209 6.112731 2.441081 4.782595 2.120448 2.935280 5.043533 2.872037 2.791197 3.126278 1.092939 4.277736 3.450434 4.468282 2.169176 5.753267 4.822297 5.603584 4.946975 7.198905 3.374684 3.792400 2.314745 2.814846 0.000000 6.898701 7.012014 6.407688 2.989632 5.686577 2.804981 4.193127 2.087115 2.493155 4.494281 3.417487 4.030271 2.524573 1.090501 5.513927 2.648986 3.777384 2.137490 4.774470 3.865602 4.741137 6.452420 6.170049 3.771980 4.174666 3.795982 4.100850 1.760332 0.000000 8.828957 8.286974 9.260447 7.404316 4.897668 5.465951 4.960242 4.095613 6.191104 4.770549 2.752192 2.159439 4.809591 5.019228 1.096693 5.856933 5.053355 5.410017 6.981011 6.861330 6.140925 2.160047 8.260668 3.121155 2.472149 3.059405 2.508326 4.926706 5.984338 0.000000 9.629903 9.388117 10.071476 7.784160 5.393921 5.949029 4.809772 4.139271 6.639983 5.058658 2.742205 2.159135 5.195768 4.695769 1.096735 6.374347 5.566091 4.593834 7.745657 7.542455 6.842169 2.160378 9.137389 2.552823 3.009679 2.509483 3.067890 4.653349 5.763339 1.756552 0.000000 8.955704 9.272805 8.708428 5.239471 6.758244 4.741055 4.818789 3.414167 4.799224 5.599009 4.026203 4.360073 4.429087 2.143640 5.555337 4.983950 5.459056 1.093580 6.970667 6.225671 6.642827 6.342298 8.397179 3.813195 5.057751 3.655939 4.881337 2.495659 2.420889 6.332418 5.432785 0.000000 7.794253 8.358897 7.930255 5.457268 5.229003 4.981125 3.161522 2.726281 4.835139 4.088270 3.252466 4.161472 3.577606 2.174725 5.241955 4.480032 4.233409 1.092914 6.022737 5.600543 5.437576 6.380915 7.438222 2.799030 4.107142 3.844943 4.822615 3.080357 2.507284 5.798523 4.992215 1.774427 0.000000 8.899928 9.114604 8.957391 5.895505 5.798674 4.819546 4.000879 2.827439 5.112564 4.787468 2.773269 3.049300 4.103204 2.189196 3.995098 5.055818 4.953722 1.091888 6.904354 6.363412 6.295742 4.902394 8.391647 2.335866 3.826104 2.427333 3.856369 2.522544 3.064862 4.789957 3.725061 1.764392 1.774587 0.000000 3.950753 3.345971 2.500337 2.482561 5.997611 3.604728 5.930244 4.585363 2.557654 5.296038 5.795230 6.522174 3.443400 5.017912 7.817543 2.133108 3.843097 6.347628 2.156034 1.082073 3.389330 8.769953 2.728627 6.574776 5.709709 6.914129 5.996321 5.336125 4.386782 7.707097 8.420806 6.800905 6.379696 7.120536 0.000000 2.529015 3.285299 3.968303 5.996939 2.483529 5.931557 3.610364 4.584255 5.296341 2.560674 5.015547 6.318417 3.444653 5.800550 7.045246 3.844071 2.133191 6.556356 2.156808 3.389006 1.082181 8.424116 2.725232 5.374378 4.367867 7.075731 6.285296 6.561474 5.705457 6.563633 7.291648 7.453708 6.096409 7.001672 4.297641 0.000000 11.128417 10.537111 11.138241 7.949222 7.531434 5.909918 6.868039 5.227877 6.924144 7.051788 4.226369 2.812853 6.368686 5.314863 2.179015 7.180643 7.148464 5.416801 8.983708 8.444300 8.386443 1.095199 10.383266 4.423517 4.708931 2.580619 3.159834 4.739712 6.350426 3.077889 2.522093 5.914167 6.209536 4.571846 9.107591 9.035998 0.000000 11.254890 10.587713 11.504413 8.939497 7.341382 6.839633 7.132740 5.958203 7.811229 7.148956 4.703874 3.499381 6.919839 6.424245 2.180263 7.837393 7.409906 6.589205 9.286545 8.967737 8.552786 1.094323 10.595751 4.890843 4.807067 3.769179 3.794391 6.007494 7.469950 2.500174 2.504032 7.265000 7.210144 5.733098 9.702900 9.040605 1.768460 0.000000 10.434650 9.558339 10.400469 7.567358 7.181137 5.411978 6.972831 5.187895 6.484534 6.844575 4.229314 2.808209 6.050523 5.598254 2.178521 6.716248 6.750579 6.123592 8.324322 7.831949 7.817393 1.095183 9.611085 4.773998 4.380259 3.115558 2.609123 5.002794 6.546315 2.524611 3.077889 6.749532 6.874375 5.475657 8.441209 8.452817 1.768312 1.768513 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6381,-1.326,.0992;-4.2856,-.4059,-1.8356;-4.7892,.8349,-.1252;-.7383,3.5496,.3434;-.0831,-3.386,.1515;.904,2.7036,-.7864;.8793,-2.3021,1.7598;1.5241,.2525,.6043;-.1136,2.5949,-.1117;.1651,-2.3515,.7653;2.4939,-.6992,.035;3.5721,.0034,-.7965;.1937,.1363,.3546;2.0546,1.3435,1.4425;4.4954,-1.0116,-1.4783;-.6621,1.2493,.1084;-.4911,-1.1145,.316;2.9234,.8148,2.5828;-2.6194,-.1143,-.1687;-2.0268,1.141,-.1079;-1.8383,-1.2486,.0239;5.5931,-.3401,-2.3056;-4.0745,-.2503,-.4986;2.9493,-1.3005,.8266;1.9557,-1.3823,-.6232;4.1713,.6641,-.1626;3.088,.6345,-1.5498;2.6134,2.0575,.8321;1.208,1.8765,1.8766;3.8996,-1.6685,-2.1235;4.9515,-1.6557,-.7168;3.2082,1.655,3.2222;2.3766,.0879,3.1886;3.8416,.3473,2.2213;-2.6037,2.0384,-.2888;-2.2802,-2.2364,.014;6.227,.2959,-1.6786;6.2376,-1.0819,-2.7872;5.1643,.2902,-3.0919; 0.3700889 0.1544438 0.1321382 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= 1041 RedAO= T EigKep= 1.95D-06 NBF= 1041 NBsUse= 1036 1.00D-06 EigRej= 4.64D-07 NBFU= 1036 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= 1140 1140 1140 1140 1140 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.92791728659 -1269.96708236933 -0.039165082740 -1270.00619115929 -0.039108789957 -1270.00698407581 -0.000792916526 -1270.00706636438 -0.000082288567 -1270.00707067260 -0.000004308220 -1270.00707154779 -0.000000875189 -1270.00707156582 -0.000000018026 -1270.00707158637 -0.000000020555 -1270.00707158706 -0.000000000688 -1270.00707158727 -0.000000000215 -1270.00707158739 -0.000000000112 -1270.00707159 12 1.264879425564e+03 -7.188684810402e+03 2.547968125842e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321820612 LenY= 11320429392 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. PT15535S 2023-02-17T22:05:13.000 -24.72588 -24.72515 -24.72032 -19.18161 -19.18141 -19.18075 -19.18054 -14.57389 -14.57366 -14.35782 -10.44130 -10.27607 -10.25719 -10.25704 -10.22742 -10.22736 -10.22276 -10.20908 -10.20631 -10.16358 -10.16180 -10.15996 -10.15140 -1.32537 -1.25379 -1.25347 -1.24137 -1.23528 -1.07932 -1.07898 -0.98168 -0.91294 -0.85408 -0.83329 -0.79722 -0.76965 -0.74490 -0.73778 -0.72515 -0.70109 -0.65656 -0.65376 -0.61849 -0.61121 -0.60647 -0.60294 -0.59861 -0.58201 -0.56846 -0.56504 -0.54870 -0.54640 -0.54445 -0.53760 -0.52945 -0.50579 -0.49749 -0.48856 -0.48453 -0.47818 -0.46417 -0.45027 -0.44641 -0.44408 -0.43402 -0.42840 -0.42078 -0.41820 -0.41149 -0.40948 -0.39635 -0.38844 -0.37601 -0.35983 -0.35834 -0.34786 -0.34611 -0.34167 -0.33932 -0.33750 -0.33495 -0.33445 -0.32685 -0.32514 -0.30910 -0.29759 -0.23401 -0.11390 -0.10694 -0.04780 -0.03958 0.00225 0.01282 0.01978 0.02044 0.02599 0.03377 0.03577 0.03882 0.04679 0.04886 0.05232 0.06019 0.06171 0.06924 0.07218 0.07375 0.07706 0.07938 0.08469 0.08871 0.08944 0.09444 0.09651 0.10453 0.10666 0.10938 0.11299 0.11570 0.11991 0.12255 0.12796 0.13021 0.13278 0.13349 0.13980 0.14233 0.14634 0.15094 0.15392 0.15866 0.16125 0.16339 0.16442 0.16818 0.17196 0.17620 0.18060 0.18271 0.18559 0.18696 0.18870 0.19215 0.19471 0.19622 0.20122 0.20520 0.20634 0.20900 0.21438 0.21715 0.22031 0.22394 0.22523 0.22770 0.22908 0.23013 0.23075 0.24146 0.24175 0.24669 0.25028 0.25321 0.25651 0.25835 0.26051 0.26400 0.26718 0.26908 0.27464 0.27663 0.28142 0.28402 0.29116 0.29209 0.29523 0.29573 0.30006 0.30436 0.30965 0.31317 0.31757 0.32132 0.32402 0.32739 0.32966 0.33130 0.33472 0.33819 0.34053 0.34297 0.34676 0.34717 0.35043 0.35357 0.35642 0.36237 0.36395 0.36536 0.36860 0.37244 0.37559 0.38126 0.38469 0.38570 0.39037 0.39096 0.39523 0.40188 0.40566 0.40823 0.41501 0.41780 0.42394 0.42868 0.42983 0.43418 0.43612 0.43662 0.44447 0.44669 0.44968 0.45121 0.45498 0.46055 0.46603 0.46934 0.47340 0.47591 0.48078 0.48597 0.48875 0.49616 0.49938 0.51119 0.51159 0.51658 0.51761 0.52677 0.53035 0.53516 0.54156 0.54774 0.55227 0.55858 0.56263 0.56514 0.57815 0.58065 0.58236 0.58739 0.58926 0.59778 0.60178 0.60765 0.61116 0.61400 0.61608 0.62014 0.62270 0.62568 0.63157 0.63329 0.63911 0.63981 0.64578 0.64980 0.65169 0.66027 0.66377 0.66670 0.67258 0.67788 0.68123 0.68619 0.69043 0.69883 0.70355 0.70604 0.71051 0.71660 0.71733 0.72279 0.72765 0.73108 0.73668 0.74126 0.74545 0.75270 0.75631 0.76099 0.76887 0.77202 0.77988 0.78989 0.79411 0.79662 0.80034 0.80449 0.80813 0.81415 0.81892 0.82841 0.83219 0.83834 0.84767 0.84882 0.85563 0.86262 0.87194 0.87685 0.88553 0.88761 0.89498 0.90437 0.90863 0.91472 0.92693 0.93732 0.94425 0.94914 0.95790 0.97081 0.97207 0.97741 0.98052 0.99713 1.00343 1.01284 1.01517 1.01880 1.03321 1.03948 1.04405 1.04813 1.05144 1.05853 1.06078 1.06695 1.06985 1.07329 1.08349 1.08517 1.08770 1.09194 1.09788 1.10183 1.10452 1.11034 1.11553 1.11750 1.12137 1.12601 1.13169 1.13796 1.14209 1.14646 1.15305 1.15449 1.16067 1.16702 1.16964 1.17438 1.17670 1.18007 1.19130 1.19427 1.20004 1.20083 1.20753 1.21187 1.21447 1.22356 1.22612 1.22629 1.23489 1.23860 1.24158 1.25145 1.25336 1.26100 1.26543 1.26753 1.27722 1.28261 1.28712 1.28835 1.29659 1.29721 1.30353 1.30659 1.31252 1.31630 1.31962 1.32542 1.32924 1.33214 1.33445 1.33874 1.34542 1.34757 1.35502 1.36061 1.36257 1.36499 1.37415 1.37647 1.38527 1.38702 1.39641 1.40050 1.40658 1.41295 1.41477 1.41926 1.42371 1.43161 1.43380 1.44173 1.44849 1.45279 1.45789 1.46247 1.46739 1.47376 1.47485 1.47766 1.48382 1.48668 1.49162 1.50050 1.50473 1.50619 1.51728 1.52086 1.52361 1.53518 1.53575 1.54116 1.54400 1.55499 1.56013 1.57238 1.57716 1.58054 1.58462 1.59357 1.60161 1.60598 1.61378 1.61469 1.62386 1.63156 1.63636 1.65077 1.65419 1.67112 1.67366 1.67676 1.68242 1.68928 1.69190 1.69764 1.70909 1.71691 1.72250 1.72652 1.74185 1.74748 1.75802 1.76963 1.77813 1.78360 1.78725 1.79865 1.80355 1.81059 1.81558 1.82114 1.83069 1.84072 1.84958 1.85602 1.86083 1.87129 1.89258 1.89496 1.89708 1.91588 1.92825 1.93624 1.93700 1.94962 1.95849 1.96749 1.97675 1.98317 1.99715 2.00231 2.00654 2.01188 2.02567 2.02936 2.04437 2.04908 2.06571 2.07043 2.08760 2.10222 2.10366 2.11514 2.12649 2.14377 2.15553 2.15780 2.17292 2.17832 2.19338 2.19911 2.20275 2.21362 2.22165 2.23008 2.23215 2.24665 2.25878 2.28021 2.28812 2.30204 2.31249 2.31442 2.32380 2.33472 2.35183 2.35956 2.37321 2.37927 2.40112 2.40523 2.42289 2.43820 2.44361 2.45286 2.46620 2.47817 2.48108 2.50323 2.51786 2.54674 2.56509 2.57406 2.59438 2.60454 2.61188 2.62362 2.64692 2.65575 2.66742 2.67487 2.67784 2.69188 2.70028 2.70826 2.72092 2.73393 2.74789 2.76062 2.76586 2.77886 2.79567 2.81160 2.82392 2.83631 2.85306 2.86115 2.87343 2.88791 2.89265 2.90256 2.91154 2.92624 2.93011 2.93449 2.94296 2.95258 2.95500 2.96321 2.97604 2.97762 2.98992 2.99528 3.01479 3.02256 3.03312 3.04683 3.05292 3.06312 3.07664 3.08238 3.09866 3.10460 3.11170 3.11837 3.12342 3.14099 3.14237 3.14787 3.16727 3.17154 3.17652 3.18241 3.19164 3.19908 3.20222 3.21435 3.21895 3.22628 3.23214 3.23937 3.24441 3.25180 3.26022 3.26464 3.26718 3.27901 3.28504 3.28989 3.29393 3.30252 3.31853 3.32717 3.33206 3.33837 3.34472 3.35225 3.36373 3.37419 3.38338 3.38708 3.39937 3.40480 3.41090 3.42818 3.43421 3.43871 3.44715 3.45147 3.46208 3.48436 3.48823 3.49214 3.51080 3.51473 3.52474 3.52814 3.54099 3.54730 3.55729 3.56089 3.56503 3.57885 3.58476 3.59305 3.60356 3.60453 3.63187 3.63346 3.64602 3.65968 3.66743 3.66967 3.67658 3.68363 3.68871 3.69586 3.70560 3.72586 3.72971 3.75588 3.76388 3.77493 3.78218 3.79781 3.80047 3.81668 3.83729 3.86009 3.86787 3.88306 3.89263 3.90329 3.92173 3.93413 3.93946 3.95725 3.96760 3.97712 3.98129 3.98856 3.99918 4.00210 4.01756 4.03482 4.05021 4.05814 4.08752 4.09214 4.11356 4.12842 4.13286 4.15009 4.15375 4.16090 4.17526 4.19660 4.21358 4.21815 4.23071 4.24367 4.25158 4.26736 4.27818 4.28721 4.29553 4.30302 4.30931 4.32258 4.32607 4.34047 4.34560 4.35169 4.36559 4.37166 4.37541 4.38592 4.39594 4.41043 4.41990 4.44689 4.45934 4.46180 4.47014 4.47726 4.48893 4.50064 4.50572 4.52027 4.52767 4.54145 4.54679 4.55221 4.56659 4.57510 4.57867 4.60660 4.62693 4.62821 4.64680 4.65110 4.66054 4.66274 4.66898 4.67992 4.68627 4.69687 4.69953 4.70755 4.70787 4.71382 4.73093 4.73826 4.74092 4.75953 4.76501 4.76811 4.78247 4.79000 4.80385 4.80980 4.82131 4.83509 4.84463 4.85538 4.87491 4.88845 4.90007 4.91071 4.92175 4.92327 4.92767 4.93990 4.94652 4.95502 4.96410 4.98003 5.00924 5.03070 5.03489 5.04080 5.06204 5.06469 5.07829 5.09274 5.09542 5.10923 5.12942 5.15117 5.15860 5.17356 5.17684 5.18390 5.21343 5.27510 5.30106 5.30703 5.32281 5.36392 5.38254 5.40956 5.44272 5.45372 5.45760 5.47950 5.50060 5.50670 5.51409 5.54358 5.54533 5.58810 5.59655 5.61556 5.62063 5.63429 5.64969 5.65623 5.68764 5.71086 5.71682 5.74250 5.75717 5.78611 5.79918 5.80195 5.80578 5.80649 5.83092 5.84430 5.87136 5.88494 5.91929 5.94344 5.97883 6.02169 6.22164 6.22382 6.24391 6.32050 6.36518 6.38348 6.40310 6.43396 6.46740 6.47295 6.48567 6.51616 6.51947 6.52913 6.55230 6.58217 6.58743 6.59565 6.60599 6.62322 6.62538 6.66930 6.67921 6.71640 6.72785 6.73447 6.77978 6.82841 6.82884 6.84389 6.89227 6.91774 7.01271 7.04436 7.04872 7.10157 7.10640 7.13235 7.17074 7.17990 7.18752 7.19740 7.23056 7.24204 7.27130 7.27596 7.28820 7.29101 7.29769 7.33084 7.34086 7.35418 7.37527 7.37899 7.40406 7.42708 7.43127 7.43611 7.45461 7.46731 7.50490 7.52839 7.54836 7.56338 7.58885 7.60134 7.64282 7.66004 7.67249 7.68794 7.70473 7.71598 7.75124 7.77549 7.80152 7.84177 7.84471 7.85179 7.86549 7.91266 7.91921 7.95670 7.96046 7.97748 7.98064 8.01468 8.06248 8.09055 8.09807 8.10003 8.12536 8.14919 8.18650 8.23928 8.25310 8.29099 8.31589 8.33414 8.35254 8.38945 8.39954 8.42975 8.46932 8.55004 8.61990 8.74110 8.97316 9.09179 9.12166 9.31395 10.34905 10.35063 10.44805 10.45037 10.62217 10.72675 10.75816 10.76203 10.94220 11.15750 11.18563 11.20450 11.20972 11.34750 11.39442 14.31708 14.31812 14.32942 14.33604 14.36492 14.37390 14.38619 14.38883 14.58402 14.58491 14.59790 14.59964 14.67238 14.67483 14.86115 14.86190 14.97723 14.99190 15.42991 15.44453 19.28354 19.29288 19.31226 19.34199 19.34505 19.35167 19.36440 19.36906 19.39547 19.44724 19.45233 19.45584 19.61731 19.84076 19.85412 24.24786 24.26122 24.33435 24.40581 24.43124 24.50912 24.51654 24.54157 24.87442 25.02829 25.28935 25.41400 25.74323 36.12918 36.13730 36.16452 50.33686 50.34603 50.49649 50.51005 66.95937 67.02882 67.04625 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 O O O O N N N 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 H H H H -0.510224 -0.463550 -0.520871 -0.454199 -0.457561 -0.419230 -0.415850 -0.165138 0.000676 0.024986 -0.377547 -0.287337 0.294987 -0.122893 -0.162235 0.625446 0.570586 -0.463818 0.348141 -0.322310 -0.359961 -0.627111 1.558909 0.171078 0.210567 0.174328 0.162598 0.158624 0.192982 0.156946 0.159527 0.157186 0.167266 0.177495 0.177732 0.177817 0.156873 0.146891 0.158193 -0.00000 3.3892 0.2715 0.6522 3.4620 -134.0092 -161.5630 -135.9109 1.2451 0.1210 6.4797 9.8185 -17.7353 7.9168 1.2451 0.1210 6.4797 30.6843 -15.2817 -1.0981 -33.8370 1.2878 16.7292 -15.9571 10.6864 -8.1054 21.8153 -7153.8780 -2752.3687 -1207.9220 -23.8157 57.6799 59.9753 20.4780 55.7268 12.5638 -1511.6480 -1371.9596 -593.2952 15.4126 34.9507 18.1161 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-17T00:00:00.000 0 Single Point benefin CONF13octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1270.0070716 RMSD=5.230e-09 Dipole=-1.3444931,-0.0312749,-0.2158299 Quadrupole=7.351075,-14.3274588,6.9763838,0.4729339,0.3054436,-0.8136563 PG=C01 [X(C13H16F3N3O4)] 0 4.5539083555 -1.02320963 -0.0375031687 0 4.1926649199 0.2304422333 1.69804011 0 4.5567193152 1.1452924427 -0.2382359499 0 0.3104027069 3.4503245399 -1.047331003 0 0.1580144 -3.3435143679 0.4984885053 0 -1.2339209924 2.7357682022 0.2919804637 0 -0.9254712858 -2.656919605 -1.2458419694 0 -1.7173398214 0.0264264471 -0.5754561044 0 -0.2310880865 2.5639436454 -0.391701131 0 -0.1810620931 -2.4660739612 -0.2912984766 0 -2.5998613136 -0.8570659907 0.2061816425 0 -3.7008949098 -0.0773996481 0.9323173145 0 -0.3753566976 0.0469934956 -0.3644798428 0 -2.3484126132 0.8974123517 -1.5841593544 0 -4.5292569326 -0.9980558171 1.8343796497 0 0.4055113619 1.2394124053 -0.3725723316 0 0.3978545514 -1.1257149117 -0.1156437183 0 -3.2099484407 0.1023539184 -2.5641793677 0 2.4624301929 0.084746499 0.0780269511 0 1.780149941 1.2633679939 -0.1973425599 0 1.7590468244 -1.1133345659 0.1396412512 0 -5.6477360448 -0.2508384198 2.563188908 0 3.9324683805 0.1094659079 0.3661036819 0 -3.0338460646 -1.6287261885 -0.4354936843 0 -1.9953910776 -1.3632091476 0.9598606863 0 -4.3639057124 0.4075813094 0.2092745555 0 -3.2415343969 0.7178977232 1.5294516614 0 -2.9388654768 1.6787330574 -1.098959934 0 -1.5549714371 1.3893950626 -2.1477168537 0 -3.8696535133 -1.4772979804 2.5678548169 0 -4.9600155599 -1.805863917 1.2304587251 0 -3.572397621 0.7822706474 -3.3402337638 0 -2.6303676864 -0.6915626324 -3.0419276792 0 -4.0815114052 -0.3442625055 -2.0813428299 0 2.2964551841 2.2141303887 -0.2163502918 0 2.2704648466 -2.0498197989 0.3200920897 0 -6.3432830425 0.2090336906 1.8531234681 0 -6.2233939701 -0.9249835163 3.2048193031 0 -5.242404119 0.5464794123 3.1951826418