Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization benefin CONF13 gas 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 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:4.4932,-1.0589,-.0369;4.1947,.2953,1.6077;4.5335,1.0735,-.3656;.2515,3.4433,-.8629;.0819,-3.2976,.3988;-1.2392,2.6681,.4671;-.8613,-2.5882,-1.3917;-1.7199,.0383,-.5432;-.2658,2.5537,-.2336;-.1918,-2.4377,-.4015;-2.5894,-.8145,.2521;-3.7063,-.0391,.944;-.3739,.0554,-.3417;-2.3341,.85,-1.584;-4.5157,-.9466,1.8625;.3834,1.2439,-.2755;.3934,-1.1161,-.1829;-3.1262,.011,-2.5768;2.4509,.0813,.0588;1.757,1.2632,-.1339;1.7509,-1.1125,.0635;-5.6684,-.2193,2.5384;3.9263,.0978,.3133;-3.0198,-1.6189,-.3517;-1.9885,-1.2907,1.0298;-4.3768,.4078,.2038;-3.2756,.7884,1.5127;-2.972,1.6264,-1.1548;-1.5432,1.3602,-2.1352;-3.857,-1.3737,2.6244;-4.9029,-1.7949,1.29;-3.4906,.6517,-3.3796;-2.5065,-.7699,-3.0143;-3.9973,-.4606,-2.122;2.2714,2.2148,-.1256;2.2638,-2.0554,.1951;-6.3741,.1727,1.8047;-6.2203,-.8815,3.2049;-5.3109,.6229,3.1321; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4778920/Gau-39494.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4778920/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/gas/CONF13/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization benefin CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 1.3348 1.3366 1.3347 1.2063 1.2061 1.2049 1.2047 1.4546 1.3611 1.4559 1.4624 1.4618 1.5255 1.0941 1.0921 1.5239 1.0942 1.0926 1.4109 1.4093 1.5221 1.0926 1.0907 1.5214 1.094 1.0941 1.381 1.3797 1.0899 1.0887 1.09 1.384 1.3839 1.4973 1.0818 1.0814 1.0908 1.0897 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 121.1677 117.7488 121.068 125.4389 117.0795 117.4104 125.6199 117.0326 117.2781 112.8112 111.3731 108.4232 109.6342 107.5494 106.7885 111.0749 110.4517 109.4146 108.9953 110.2874 106.5146 123.2533 122.9997 113.7469 112.2392 111.199 108.4324 110.1231 107.796 106.8278 112.677 109.4175 109.5258 109.4772 109.5724 105.9479 121.1687 115.2176 123.3996 121.1122 115.0181 123.6172 109.2904 111.1765 112.4739 108.422 107.1294 108.1913 118.9183 120.5492 120.4868 120.0661 119.08 120.781 119.9541 119.0875 120.841 111.2907 111.4072 111.2606 107.5909 107.4984 107.5945 107.2667 107.8674 111.3646 107.0513 111.3502 111.7083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 124.7692 -111.4481 5.7643 -56.6485 67.1342 -175.6534 -134.9257 45.2396 46.5391 -133.2956 -56.3556 67.5105 -175.3239 122.2281 -113.9057 3.2599 -140.9203 44.2212 41.9776 -132.8809 -136.8126 48.7587 46.0452 -128.3835 -174.9283 64.0072 -52.936 60.3342 -60.7303 -177.6735 -55.417 -176.4815 66.5753 -178.1806 59.7836 -55.9455 -56.2638 -178.2996 65.9713 60.3365 -61.6993 -177.4284 8.7185 -176.8545 -171.4331 2.9939 8.1633 -177.901 -171.6856 2.2501 -175.095 -55.4482 66.057 60.4411 -179.9121 -58.407 -55.7536 63.8932 -174.6016 61.0765 -178.8461 -58.7846 -176.9213 -56.844 63.2175 -61.1323 58.945 179.0065 169.5296 -7.3915 -5.2005 177.8784 169.0044 -7.0896 -5.2672 178.6388 2.0399 178.9079 -175.5136 1.3544 2.963 178.9873 -179.4819 -3.4576 -155.7372 84.5853 -35.0507 26.7478 -92.9297 147.4343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2120.9092724302 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= 2.39D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 6.24D-07 NBFU= 598 Berny optimization. local minimum Step number 20 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00310 0.00436 0.00455 0.00473 0.00481 0.00792 0.00953 0.01117 0.01160 0.01642 0.01714 0.01822 0.02165 0.02293 0.02329 0.02337 0.02350 0.03004 0.03607 0.03694 0.04233 0.04435 0.04888 0.04906 0.04945 0.05500 0.05554 0.05556 0.05596 0.05735 0.05793 0.08228 0.08384 0.09496 0.09564 0.10767 0.10827 0.11672 0.11762 0.12085 0.12228 0.12602 0.12811 0.15933 0.15943 0.15995 0.15996 0.16000 0.16007 0.16039 0.16052 0.21863 0.22006 0.22300 0.22796 0.23341 0.23518 0.23916 0.24515 0.24707 0.24935 0.24981 0.24999 0.25042 0.25072 0.25132 0.27263 0.28037 0.29842 0.30070 0.30241 0.30428 0.31078 0.32183 0.34095 0.34315 0.34343 0.34356 0.34414 0.34509 0.34557 0.34672 0.34721 0.34754 0.34831 0.34858 0.34963 0.34998 0.35053 0.35787 0.35957 0.36518 0.37066 0.37393 0.40428 0.40822 0.45516 0.46177 0.47726 0.48268 0.51657 0.55897 0.57951 0.58239 0.61517 0.73913 0.91330 1.01429 1.01666 1.02221 -2.21589784e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.55328 2.56424 2.55151 2.31372 2.31350 2.31195 2.31142 2.77705 2.57717 2.77940 2.79468 2.79591 2.89635 2.06744 2.06236 2.89626 2.06906 2.06901 2.68730 2.68864 2.89162 2.06613 2.06129 2.89326 2.07211 2.07233 2.61898 2.61707 2.06516 2.06333 2.06334 2.62661 2.62838 2.83844 2.04448 2.04457 2.06814 2.06555 2.06774 2.11422 2.05346 2.11549 2.18189 2.04713 2.05293 2.18232 2.04624 2.05347 1.96064 1.92925 1.88533 1.93466 1.88528 1.86489 1.94558 1.92406 1.90305 1.90252 1.92576 1.86105 2.15315 2.14988 1.98015 1.95336 1.92783 1.88174 1.93823 1.89225 1.86709 1.96416 1.90848 1.90930 1.91216 1.91293 1.85352 2.11368 2.00538 2.15796 2.11249 2.00559 2.15846 1.90423 1.93477 1.95637 1.89890 1.87704 1.89087 2.08171 2.10153 2.09900 2.09260 2.07716 2.11237 2.09211 2.07784 2.11139 1.93873 1.94296 1.93816 1.88095 1.87855 1.88176 1.86191 1.87952 1.95187 1.86346 1.94993 1.95197 2.15867 -1.95353 0.08112 -0.97732 1.19366 -3.05487 -2.42132 0.72481 0.71447 -2.42258 -0.95766 1.21160 -3.03715 2.18953 -1.92439 0.11004 -2.48221 0.77434 0.70985 -2.31678 -2.47743 0.78343 0.71293 -2.30939 -3.04375 1.12407 -0.91339 1.07145 -1.04392 -3.08137 -0.96616 -3.08153 1.16420 -3.11967 1.03428 -0.98886 -0.99179 -3.12103 1.13901 1.04632 -1.08291 -3.10606 0.16593 -3.10096 -2.97981 0.03649 0.16382 -3.10781 -2.97364 0.03792 -3.03854 -0.94773 1.16757 1.08120 -3.11118 -0.99587 -0.96526 1.12555 -3.04233 1.05168 -3.13524 -1.03834 -3.10435 -1.00809 1.08881 -1.07707 1.01919 3.11609 2.95136 -0.14150 -0.07199 3.11834 2.94268 -0.13430 -0.07610 3.13011 0.03211 3.12397 -3.06279 0.02907 0.03869 3.11440 3.13366 -0.07382 -2.62577 1.57170 -0.51606 0.56298 -1.52273 2.67269 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 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 0.00001 -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 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00006 0.00007 0.00002 0.00005 0.00003 0.00006 -0.00020 -0.00023 -0.00020 -0.00024 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00004 -0.00005 -0.00004 -0.00017 -0.00021 -0.00000 -0.00005 0.00016 0.00021 0.00000 0.00005 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00010 0.00009 0.00010 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00000 -0.00002 -0.00004 0.00000 0.00002 0.00005 0.00006 -0.00000 0.00002 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00005 -0.00005 0.00002 -0.00001 0.00003 -0.00007 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00005 0.00001 0.00000 0.00000 0.00003 -0.00006 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 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0.00014 0.00006 0.00005 0.00006 0.00007 0.00005 0.00006 0.00012 0.00010 0.00012 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00004 0.00001 -0.00008 -0.00009 -0.00008 -0.00008 0.00004 0.00007 0.00006 0.00009 -0.00002 -0.00001 -0.00004 -0.00003 -0.00030 -0.00032 -0.00029 -0.00028 -0.00030 -0.00028 2.55324 2.56422 2.55149 2.31369 2.31350 2.31197 2.31147 2.77700 2.57719 2.77939 2.79472 2.79584 2.89636 2.06744 2.06237 2.89626 2.06906 2.06901 2.68730 2.68862 2.89162 2.06613 2.06129 2.89324 2.07211 2.07233 2.61894 2.61712 2.06516 2.06333 2.06334 2.62664 2.62832 2.83848 2.04449 2.04457 2.06815 2.06555 2.06774 2.11424 2.05345 2.11549 2.18192 2.04712 2.05292 2.18229 2.04627 2.05347 1.96067 1.92929 1.88533 1.93463 1.88527 1.86487 1.94556 1.92408 1.90307 1.90252 1.92575 1.86104 2.15309 2.14992 1.98017 1.95340 1.92780 1.88178 1.93823 1.89223 1.86706 1.96417 1.90848 1.90929 1.91216 1.91294 1.85351 2.11368 2.00538 2.15795 2.11253 2.00560 2.15841 1.90422 1.93478 1.95639 1.89890 1.87704 1.89087 2.08172 2.10149 2.09902 2.09260 2.07717 2.11237 2.09212 2.07780 2.11142 1.93875 1.94297 1.93817 1.88094 1.87854 1.88175 1.86193 1.87953 1.95187 1.86345 1.94992 1.95195 2.15907 -1.95312 0.08153 -0.97740 1.19359 -3.05495 -2.42147 0.72450 0.71482 -2.42240 -0.95755 1.21172 -3.03706 2.18916 -1.92475 0.10965 -2.48205 0.77449 0.71001 -2.31663 -2.47774 0.78314 0.71266 -2.30965 -3.04379 1.12403 -0.91344 1.07135 -1.04401 -3.08148 -0.96621 -3.08157 1.16414 -3.11968 1.03426 -0.98886 -0.99180 -3.12104 1.13902 1.04630 -1.08294 -3.10606 0.16565 -3.10124 -2.97993 0.03636 0.16412 -3.10752 -2.97349 0.03806 -3.03848 -0.94769 1.16763 1.08126 -3.11113 -0.99581 -0.96514 1.12565 -3.04222 1.05167 -3.13526 -1.03836 -3.10436 -1.00810 1.08880 -1.07709 1.01917 3.11607 2.95141 -0.14148 -0.07195 3.11835 2.94260 -0.13438 -0.07618 3.13003 0.03215 3.12403 -3.06273 0.02915 0.03867 3.11439 3.13362 -0.07385 -2.62607 1.57138 -0.51636 0.56270 -1.52303 2.67241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.000969 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.101916e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.3511 1.3569 1.3502 1.2244 1.2242 1.2234 1.2232 1.4696 1.3638 1.4708 1.4789 1.4795 1.5327 1.094 1.0914 1.5326 1.0949 1.0949 1.4221 1.4228 1.5302 1.0934 1.0908 1.531 1.0965 1.0966 1.3859 1.3849 1.0928 1.0919 1.0919 1.3899 1.3909 1.502 1.0819 1.0819 1.0944 1.093 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 121.1358 117.6547 121.2087 125.0133 117.2921 117.6244 125.038 117.241 117.6554 112.3366 110.5376 108.0216 110.8477 108.0183 106.8505 111.4733 110.2406 109.0369 109.0066 110.3377 106.6301 123.3663 123.1792 113.4541 111.9194 110.4564 107.8159 111.0525 108.4179 106.9764 112.538 109.3479 109.3947 109.5585 109.6031 106.1989 121.1047 114.9 123.6418 121.037 114.9117 123.6704 109.1046 110.854 112.0919 108.7992 107.5466 108.339 119.2731 120.4086 120.2638 119.8974 119.0124 121.03 119.8689 119.0515 120.9738 111.0813 111.3235 111.0484 107.7706 107.6331 107.8169 106.6797 107.6885 111.8337 106.7683 111.7229 111.8399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 123.6827 -111.9291 4.648 -55.9965 68.3917 -175.0312 -138.7317 41.5286 40.9361 -138.8036 -54.87 69.4196 -174.016 125.451 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0457828468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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8.495409 1.766500 1.767460 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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0.3705064 0.1543346 0.1323516 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= 618 618 618 618 618 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= 2.51D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 6.40D-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= 618 617 617 618 618 MxSgAt= 39 MxSgA2= 39. 1 1.01193064e+00 2.45861582e-02 1.67195384e-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 0.007497403 -0.012629442 -0.003505735 0.004216150 0.002339630 0.016515480 0.006837819 0.010981829 -0.007543138 0.011228880 0.021352772 -0.014844215 0.005499242 -0.020632194 0.018050747 -0.023856264 0.002933413 0.015778031 -0.017146806 -0.003750299 -0.022587897 -0.000507474 0.000006858 -0.000242384 0.005698355 -0.013277535 -0.001745846 0.004668678 0.013230341 0.003199168 -0.001946667 -0.006187323 0.003135675 -0.001034629 0.002618413 -0.000286168 -0.000258899 -0.000007268 0.000016337 -0.001424041 0.006587103 -0.004125445 0.000089487 -0.002399420 0.000852280 0.004737364 -0.004212482 -0.002081722 0.003981068 0.004327247 0.003477848 -0.002621931 -0.002111346 -0.003009166 -0.001439707 -0.000062414 -0.000781501 0.003523232 0.005473530 0.000734643 0.003175787 -0.005391515 0.000571965 -0.002492047 0.001001386 0.001678513 -0.011912505 -0.000572798 -0.003899732 0.001043598 -0.001103623 -0.001413282 0.001102648 -0.000363766 -0.000702326 -0.000259539 0.000135731 -0.000790332 0.000969378 0.001172736 0.000458673 0.000432249 0.001272152 0.001881054 0.001269626 0.000697073 0.001013400 0.001316846 -0.000630732 0.001229427 -0.000662091 -0.001342642 -0.001118363 -0.000633605 0.001614022 -0.001520150 0.001468998 -0.001738776 -0.000251748 -0.000938718 -0.000588073 0.001239165 -0.000059015 0.000466137 -0.000152830 0.000135942 -0.000455160 -0.000058379 -0.001433957 0.000907558 -0.001817679 -0.001278196 -0.001508716 0.001420704 0.001013340 0.001847592 0.001224927 0.023856264 0.006502105 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1269.90869768698 -1269.90869888469 -0.000001197709 -1269.90869868703 0.000000197666 -1269.90869891955 -0.000000232520 -1269.90869892387 -0.000000004323 -1269.90869892419 -0.000000000319 -1269.90869892434 -0.000000000156 -1269.90869892425 0.000000000096 -1269.90869892424 0.000000000006 -1269.90869892 9 1.265390665856e+03 -7.190103131695e+03 2.548512070540e+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) PT61091.600S 2023-02-17T15:25:26.000 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 -0.106926 -0.045678 -0.092700 0.064527 0.077609 0.066594 0.068543 0.636177 -0.334573 -0.303151 -0.583050 -0.188313 0.010604 -0.270669 -0.262508 0.117014 -0.015412 -0.455497 -1.043324 -0.244525 -0.335272 -0.609497 1.297849 0.188725 0.175870 0.139654 0.172061 0.177787 0.174675 0.140698 0.143214 0.154492 0.171944 0.144910 0.178725 0.174727 0.134281 0.142539 0.137873 -0.00000 -24.73416 -24.73373 -24.72825 -19.18711 -19.18686 -19.18675 -19.18652 -14.58148 -14.58136 -14.37313 -10.45408 -10.29243 -10.27371 -10.27366 -10.24511 -10.24507 -10.24144 -10.23344 -10.23040 -10.18718 -10.18474 -10.18433 -10.17139 -1.33876 -1.26570 -1.26538 -1.25330 -1.24707 -1.09186 -1.09149 -1.00059 -0.93115 -0.86667 -0.84931 -0.81890 -0.78980 -0.76184 -0.75068 -0.74037 -0.71887 -0.67788 -0.66847 -0.63103 -0.62785 -0.61663 -0.61422 -0.60622 -0.60265 -0.58067 -0.57796 -0.56093 -0.55961 -0.55113 -0.55089 -0.53957 -0.52203 -0.51607 -0.50187 -0.49410 -0.49268 -0.48299 -0.46605 -0.45964 -0.45521 -0.45469 -0.44196 -0.43826 -0.43416 -0.42934 -0.42207 -0.41814 -0.41037 -0.39765 -0.38217 -0.37997 -0.36653 -0.35618 -0.35138 -0.34944 -0.34853 -0.34420 -0.34398 -0.34153 -0.33331 -0.31897 -0.30875 -0.25063 -0.12184 -0.11408 -0.06364 -0.05475 -0.01205 0.00078 0.00564 0.01124 0.01314 0.02389 0.02553 0.02836 0.03536 0.04038 0.04419 0.05345 0.05449 0.05658 0.06015 0.06207 0.06573 0.07104 0.07485 0.07867 0.08272 0.08439 0.08767 0.09423 0.09987 0.10237 0.10571 0.10828 0.10924 0.11338 0.11852 0.12124 0.12458 0.12616 0.13176 0.13697 0.13937 0.14292 0.14649 0.14972 0.15410 0.15578 0.15816 0.15889 0.16259 0.16511 0.16852 0.17558 0.17843 0.17943 0.18106 0.18521 0.19010 0.19211 0.19613 0.19708 0.19880 0.20033 0.20748 0.21209 0.21547 0.21575 0.21722 0.22181 0.22237 0.22329 0.22706 0.23483 0.23601 0.23851 0.24501 0.24632 0.24884 0.25139 0.25756 0.25812 0.26193 0.26696 0.27247 0.27559 0.27721 0.28073 0.28630 0.29176 0.29562 0.29725 0.30390 0.30616 0.31118 0.31802 0.32241 0.32449 0.32804 0.33170 0.33425 0.33846 0.34156 0.34601 0.34669 0.34989 0.35353 0.35914 0.36439 0.36872 0.37009 0.37525 0.37836 0.38443 0.39059 0.39258 0.39814 0.40047 0.40225 0.40843 0.41006 0.42369 0.42602 0.43371 0.43648 0.44259 0.44745 0.45025 0.45484 0.45737 0.46306 0.46832 0.47133 0.47712 0.48332 0.49154 0.49433 0.50214 0.50655 0.51925 0.52992 0.53164 0.54950 0.55032 0.56729 0.56842 0.57421 0.57993 0.59692 0.60171 0.60322 0.61367 0.61987 0.62097 0.62878 0.63604 0.64302 0.65430 0.65592 0.66326 0.66456 0.66512 0.66840 0.66990 0.67861 0.68021 0.69372 0.70016 0.70565 0.71252 0.71793 0.72289 0.72857 0.73236 0.73665 0.74496 0.75012 0.75422 0.76500 0.76661 0.78117 0.78332 0.78933 0.79494 0.82151 0.84326 0.85090 0.86081 0.86442 0.87896 0.88317 0.88968 0.90439 0.90803 0.92104 0.92412 0.93995 0.95180 0.96321 0.96791 0.97798 0.98099 0.98643 1.00173 1.00498 1.01717 1.02757 1.04839 1.05436 1.05730 1.05972 1.06917 1.08878 1.08985 1.10273 1.12823 1.15123 1.16064 1.17048 1.17886 1.19238 1.19287 1.19734 1.20610 1.21052 1.21240 1.22730 1.23534 1.24493 1.26029 1.26568 1.27508 1.28211 1.31966 1.32452 1.33776 1.34419 1.35904 1.37035 1.37447 1.39145 1.40323 1.40813 1.40975 1.42437 1.42913 1.43965 1.44522 1.45197 1.45560 1.46605 1.47499 1.48114 1.48863 1.49410 1.50719 1.51319 1.51727 1.52832 1.53166 1.53839 1.54600 1.54944 1.55786 1.56688 1.56824 1.58085 1.58572 1.59679 1.60758 1.61526 1.61990 1.62645 1.62964 1.63945 1.64996 1.65169 1.67303 1.67421 1.68251 1.69002 1.69340 1.70848 1.71670 1.72198 1.73295 1.73678 1.75133 1.75526 1.76742 1.77504 1.77907 1.78495 1.79860 1.80119 1.81008 1.81433 1.82521 1.83280 1.85813 1.86623 1.87191 1.87988 1.89009 1.91930 1.92179 1.94058 1.95346 1.98083 1.98387 1.99014 2.00049 2.02623 2.03129 2.05566 2.07226 2.07854 2.08910 2.10501 2.11399 2.12641 2.13486 2.15469 2.15594 2.16344 2.17297 2.18228 2.19685 2.20206 2.21394 2.22512 2.25255 2.26210 2.29056 2.30037 2.30493 2.32906 2.33908 2.35062 2.36489 2.36911 2.38121 2.41198 2.41583 2.42152 2.44392 2.44523 2.46054 2.47993 2.49257 2.51453 2.51643 2.52212 2.53502 2.55312 2.55363 2.56992 2.58696 2.59676 2.60782 2.61981 2.63192 2.64582 2.64859 2.65840 2.66570 2.68181 2.68611 2.69740 2.70794 2.71572 2.71734 2.74003 2.74405 2.75985 2.76706 2.77535 2.79203 2.80017 2.80113 2.81021 2.82590 2.82793 2.84924 2.85100 2.86005 2.86476 2.87175 2.88114 2.88284 2.90539 2.90664 2.91429 2.94141 2.96379 2.97464 2.98088 3.01383 3.01454 3.03415 3.05547 3.08358 3.08642 3.13174 3.14742 3.17112 3.21776 3.23878 3.25431 3.27965 3.29666 3.31903 3.33759 3.35672 3.38618 3.39997 3.42533 3.44966 3.52065 3.52747 3.54040 3.55021 3.59247 3.60728 3.67374 3.70034 3.72765 3.73298 3.73747 3.74026 3.75161 3.75724 3.76458 3.76568 3.77185 3.77996 3.79268 3.79978 3.80257 3.80867 3.81994 3.83810 3.84858 3.89569 3.90367 3.91406 3.91725 3.93658 3.95313 4.08117 4.09449 4.09702 4.10705 4.12226 4.15941 4.19207 4.19956 4.21352 4.31912 4.52242 4.52514 4.63791 4.70865 4.71388 4.79987 4.85410 4.89879 4.92517 5.03898 5.05771 5.06072 5.08519 5.08945 5.10137 5.10563 5.20227 5.21145 5.67832 5.71149 6.23459 6.24037 6.31660 6.33637 6.35502 6.37355 6.38136 6.39458 6.45645 6.72193 6.73239 23.46937 23.57901 23.85041 23.85239 23.86405 23.88512 23.91535 23.93750 23.95781 23.96007 23.99244 24.03893 24.12028 35.37009 35.39991 35.60531 49.87499 49.87582 49.96639 49.96813 66.74016 66.74796 66.80161 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 -0.102256 -0.056024 -0.105289 0.060703 0.064742 0.060313 0.069152 0.617621 -0.319998 -0.297176 -0.622322 -0.186356 0.043565 -0.288222 -0.268696 0.097352 0.025260 -0.474383 -0.904244 -0.322990 -0.302942 -0.608274 1.216152 0.199386 0.182122 0.139912 0.172648 0.188782 0.178769 0.142170 0.145075 0.157219 0.171799 0.145543 0.182578 0.180291 0.134897 0.144085 0.139034 -0.00000 1.20505343e+00 7.58948404e-02 1.85300373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0629 0.1929 0.4710 3.1049 -133.8555 -156.6938 -135.6579 0.8206 -0.4307 4.8697 8.2135 -14.6247 6.4112 0.8206 -0.4307 4.8697 20.9059 -12.4874 -1.7722 -33.1126 -1.0495 8.3406 -13.3833 8.9202 -7.3835 19.2500 -7081.1451 -2647.3089 -1210.6085 -23.2099 33.7197 49.7835 4.3813 49.2820 8.4359 -1514.2145 -1358.7740 -587.7925 14.9079 33.1682 15.9045 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1269.9086989 7.546E-9 1.203E-5 6.1031826,-11.6529208,5.5497381,0.4263105,-0.1890275,-0.7506103 C01[X(C13H16F3N3O4)] -1.2128835 -0.0331885 -0.141641 -0.000008782 0.000013242 0.000004616 -0.000002102 -0.000001675 -0.000005568 -0.000004961 -0.000006465 0.000005489 -0.000009440 -0.000018222 0.000013206 -0.000000749 -0.000009527 -0.000001880 -0.000019307 0.000000099 0.000017613 -0.000025543 -0.000009759 -0.000030238 -0.000021184 0.000005213 0.000009827 0.000028246 0.000027566 -0.000029380 0.000033081 0.000032749 0.000029374 0.000012398 0.000013506 -0.000010721 -0.000001981 -0.000003471 -0.000000786 0.000029422 0.000001653 -0.000002136 0.000005796 -0.000012537 0.000005136 -0.000006200 0.000005753 0.000001488 0.000010937 -0.000017694 0.000004603 -0.000029969 -0.000020548 -0.000008858 -0.000000754 0.000002006 0.000001006 -0.000024429 -0.000023624 -0.000003612 -0.000014668 0.000005720 0.000003101 0.000028006 0.000028049 0.000004394 0.000007347 -0.000005373 -0.000004692 0.000025330 -0.000009095 0.000001627 -0.000001258 -0.000002486 0.000002008 -0.000002741 -0.000002110 -0.000001404 0.000000201 0.000001061 0.000001633 -0.000000824 0.000000624 0.000001048 0.000000486 0.000002122 -0.000001103 -0.000002206 0.000002432 -0.000000197 0.000000023 -0.000001905 -0.000000661 0.000000136 -0.000000878 -0.000001564 0.000001309 0.000003034 -0.000001225 -0.000000419 0.000001181 -0.000001492 -0.000000339 0.000002524 -0.000001371 0.000002226 0.000000624 -0.000000059 -0.000003079 -0.000004110 0.000000210 -0.000001172 0.000001023 0.000000069 -0.000001751 -0.000000667 -0.000000021 -0.000001085 -0.000000034 0.000000522 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:4.5461,-1.0323,-.0442;4.1942,.2372,1.6832;4.5529,1.138,-.2613;.2914,3.4531,-1.012;.1423,-3.3438,.47;-1.2455,2.7202,.3354;-.9246,-2.6407,-1.2855;-1.7179,.0284,-.5688;-.2464,2.5711,-.3547;-.1886,-2.472,-.3232;-2.5969,-.8501,.2156;-3.7063,-.0736,.9335;-.3706,.0479,-.3583;-2.3434,.8905,-1.5831;-4.5252,-.9862,1.853;.4017,1.2419,-.3449;.3998,-1.1274,-.1361;-3.1896,.0868,-2.5727;2.4643,.0829,.074;1.7773,1.2646,-.1779;1.7613,-1.1166,.1169;-5.6607,-.2408,2.5596;3.9393,.1064,.3569;-3.0189,-1.6357,-.4181;-1.9885,-1.3474,.973;-4.3768,.3912,.2033;-3.2564,.7419,1.5092;-2.9369,1.6744,-1.1049;-1.5456,1.3878,-2.1363;-3.8621,-1.4384,2.6001;-4.9383,-1.8166,1.2679;-3.5448,.7528,-3.3629;-2.6021,-.7144,-3.0254;-4.0667,-.357,-2.0972;2.2931,2.2154,-.2015;2.2718,-2.0554,.2859;-6.3596,.1893,1.8356;-6.2271,-.9081,3.2144;-5.2718,.5784,3.172; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization benefin CONF13 gas 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:4.5461,-1.0323,-.0442;4.1942,.2372,1.6832;4.5529,1.138,-.2613;.2914,3.4531,-1.012;.1423,-3.3438,.47;-1.2455,2.7202,.3354;-.9246,-2.6407,-1.2855;-1.7179,.0284,-.5688;-.2464,2.5711,-.3547;-.1886,-2.472,-.3232;-2.5969,-.8501,.2156;-3.7063,-.0736,.9335;-.3706,.0479,-.3583;-2.3434,.8905,-1.5831;-4.5252,-.9862,1.853;.4017,1.2419,-.3449;.3998,-1.1274,-.1361;-3.1896,.0868,-2.5727;2.4643,.0829,.074;1.7773,1.2646,-.1779;1.7613,-1.1166,.1169;-5.6607,-.2408,2.5596;3.9393,.1064,.3569;-3.0189,-1.6357,-.4181;-1.9885,-1.3474,.973;-4.3768,.3912,.2033;-3.2564,.7419,1.5092;-2.9369,1.6744,-1.1049;-1.5456,1.3878,-2.1363;-3.8621,-1.4384,2.6002;-4.9383,-1.8166,1.2679;-3.5448,.7528,-3.3629;-2.6021,-.7144,-3.0254;-4.0667,-.357,-2.0972;2.2931,2.2154,-.2015;2.2718,-2.0554,.2859;-6.3596,.1893,1.8356;-6.2271,-.9081,3.2144;-5.2718,.5784,3.172; Optimization benefin CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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/gas/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 1.3511 1.3569 1.3502 1.2244 1.2242 1.2234 1.2232 1.4696 1.3638 1.4708 1.4789 1.4795 1.5327 1.094 1.0914 1.5326 1.0949 1.0949 1.4221 1.4228 1.5302 1.0934 1.0908 1.531 1.0965 1.0966 1.3859 1.3849 1.0928 1.0919 1.0919 1.3899 1.3909 1.502 1.0819 1.0819 1.0944 1.093 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 121.1358 117.6547 121.2087 125.0133 117.2921 117.6244 125.038 117.241 117.6554 112.3366 110.5376 108.0216 110.8477 108.0183 106.8505 111.4733 110.2406 109.0369 109.0066 110.3377 106.6301 123.3663 123.1792 113.4541 111.9194 110.4564 107.8159 111.0525 108.4179 106.9764 112.538 109.3479 109.3947 109.5585 109.6031 106.1989 121.1047 114.9 123.6418 121.037 114.9117 123.6704 109.1046 110.854 112.0919 108.7992 107.5466 108.339 119.2731 120.4086 120.2638 119.8974 119.0124 121.03 119.8689 119.0515 120.9738 111.0813 111.3235 111.0484 107.7706 107.6331 107.8169 106.6797 107.6885 111.8337 106.7683 111.7229 111.8399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 123.6827 -111.9291 4.648 -55.9965 68.3917 -175.0312 -138.7317 41.5286 40.9361 -138.8036 -54.87 69.4196 -174.016 125.451 -110.2594 6.305 -142.2199 44.3666 40.6717 -132.7418 -141.9465 44.8873 40.8481 -132.3181 -174.3938 64.4044 -52.3332 61.3897 -59.8121 -176.5497 -55.3572 -176.5589 66.7035 -178.7436 59.2601 -56.6573 -56.8256 -178.8218 65.2607 59.9498 -62.0464 -177.9639 9.5071 -177.672 -170.7304 2.0905 9.3863 -178.0644 -170.3768 2.1725 -174.0957 -54.3012 66.8969 61.9481 -178.2573 -57.0593 -55.3054 64.4891 -174.3129 60.2568 -179.6362 -59.4927 -177.8663 -57.7594 62.3841 -61.7116 58.3954 178.5389 169.1006 -8.1071 -4.1244 178.6678 168.603 -7.6946 -4.3602 179.3422 1.8398 178.9901 -175.4848 1.6655 2.217 178.4419 179.5456 -4.2294 -150.4456 90.0518 -29.5681 32.2563 -87.2463 153.1338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00192 0.00249 0.00263 0.00306 0.00354 0.00491 0.00733 0.00860 0.01036 0.01329 0.01580 0.01641 0.01869 0.01928 0.02262 0.02508 0.02943 0.03051 0.03439 0.03869 0.03898 0.03972 0.04408 0.04430 0.04515 0.04558 0.04578 0.04593 0.04825 0.04846 0.05493 0.07038 0.07309 0.08317 0.08625 0.09958 0.11580 0.11733 0.11835 0.12071 0.12102 0.12177 0.12288 0.12346 0.12479 0.12968 0.13815 0.14001 0.14220 0.16018 0.16326 0.17198 0.17237 0.17411 0.18869 0.19542 0.19715 0.20928 0.21313 0.22377 0.22860 0.23115 0.23187 0.23754 0.24506 0.24680 0.24849 0.25969 0.26526 0.26893 0.27451 0.28575 0.29282 0.30671 0.30915 0.32044 0.32336 0.32572 0.32964 0.33082 0.33211 0.33241 0.33289 0.33518 0.33580 0.33667 0.33915 0.33976 0.34139 0.34456 0.35007 0.35896 0.36341 0.36438 0.37093 0.38215 0.39475 0.41073 0.41225 0.43314 0.46362 0.46724 0.50337 0.51082 0.57815 0.57968 0.59650 0.73024 0.76501 0.76674 Angle between quadratic step and forces= 76.56 degrees. 1 2 0.00031714 0.00000005 0.00000004 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 2.55328 2.56424 2.55151 2.31372 2.31350 2.31195 2.31142 2.77705 2.57717 2.77940 2.79468 2.79591 2.89635 2.06744 2.06236 2.89626 2.06906 2.06901 2.68730 2.68864 2.89162 2.06613 2.06129 2.89326 2.07211 2.07233 2.61898 2.61707 2.06516 2.06333 2.06334 2.62661 2.62838 2.83844 2.04448 2.04457 2.06814 2.06555 2.06774 2.11422 2.05346 2.11549 2.18189 2.04713 2.05293 2.18232 2.04624 2.05347 1.96064 1.92925 1.88533 1.93466 1.88528 1.86489 1.94558 1.92406 1.90305 1.90252 1.92576 1.86105 2.15315 2.14988 1.98015 1.95336 1.92783 1.88174 1.93823 1.89225 1.86709 1.96416 1.90848 1.90930 1.91216 1.91293 1.85352 2.11368 2.00538 2.15796 2.11249 2.00559 2.15846 1.90423 1.93477 1.95637 1.89890 1.87704 1.89087 2.08171 2.10153 2.09900 2.09260 2.07716 2.11237 2.09211 2.07784 2.11139 1.93873 1.94296 1.93816 1.88095 1.87855 1.88176 1.86191 1.87952 1.95187 1.86346 1.94993 1.95197 2.15867 -1.95353 0.08112 -0.97732 1.19366 -3.05487 -2.42132 0.72481 0.71447 -2.42258 -0.95766 1.21160 -3.03715 2.18953 -1.92439 0.11004 -2.48221 0.77434 0.70985 -2.31678 -2.47743 0.78343 0.71293 -2.30939 -3.04375 1.12407 -0.91339 1.07145 -1.04392 -3.08137 -0.96616 -3.08153 1.16420 -3.11967 1.03428 -0.98886 -0.99179 -3.12103 1.13901 1.04632 -1.08291 -3.10606 0.16593 -3.10096 -2.97981 0.03649 0.16382 -3.10781 -2.97364 0.03792 -3.03854 -0.94773 1.16757 1.08120 -3.11118 -0.99587 -0.96526 1.12555 -3.04233 1.05168 -3.13524 -1.03834 -3.10435 -1.00809 1.08881 -1.07707 1.01919 3.11609 2.95136 -0.14150 -0.07199 3.11834 2.94268 -0.13430 -0.07610 3.13011 0.03211 3.12397 -3.06279 0.02907 0.03869 3.11440 3.13366 -0.07382 -2.62577 1.57170 -0.51606 0.56298 -1.52273 2.67269 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 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 0.00001 -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 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00002 -0.00006 0.00001 0.00003 0.00008 -0.00008 0.00004 -0.00002 0.00007 -0.00012 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00000 -0.00007 0.00008 0.00000 0.00000 -0.00000 0.00004 -0.00009 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00000 -0.00003 -0.00006 0.00004 0.00002 0.00003 0.00005 0.00002 -0.00004 -0.00001 -0.00005 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00006 0.00003 0.00004 0.00006 -0.00001 0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00002 0.00005 0.00003 -0.00007 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00003 0.00004 -0.00000 0.00002 -0.00006 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00026 0.00026 0.00024 -0.00020 -0.00019 -0.00021 -0.00009 -0.00026 0.00038 0.00022 0.00021 0.00021 0.00019 -0.00025 -0.00024 -0.00027 0.00045 0.00043 0.00044 0.00042 -0.00056 -0.00057 -0.00053 -0.00054 -0.00022 -0.00022 -0.00022 -0.00027 -0.00027 -0.00027 -0.00018 -0.00018 -0.00018 -0.00011 -0.00012 -0.00009 -0.00009 -0.00011 -0.00008 -0.00011 -0.00013 -0.00010 -0.00040 -0.00038 -0.00025 -0.00023 0.00037 0.00040 0.00023 0.00025 0.00019 0.00017 0.00020 0.00017 0.00015 0.00018 0.00024 0.00022 0.00024 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00010 0.00006 0.00008 0.00004 -0.00009 -0.00009 -0.00012 -0.00011 0.00007 0.00012 0.00007 0.00011 -0.00005 -0.00006 -0.00005 -0.00006 0.00012 0.00011 0.00014 0.00012 0.00011 0.00013 -0.00006 -0.00001 -0.00002 -0.00006 0.00001 0.00003 0.00008 -0.00008 0.00004 -0.00002 0.00007 -0.00012 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00000 -0.00007 0.00008 0.00000 0.00000 -0.00000 0.00004 -0.00009 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00000 -0.00003 -0.00006 0.00004 0.00002 0.00003 0.00005 0.00002 -0.00004 -0.00001 -0.00005 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00006 0.00003 0.00004 0.00006 -0.00001 0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00002 0.00005 0.00003 -0.00007 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00003 0.00004 -0.00000 0.00002 -0.00006 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00026 0.00026 0.00024 -0.00020 -0.00019 -0.00021 -0.00009 -0.00026 0.00038 0.00022 0.00021 0.00021 0.00019 -0.00025 -0.00024 -0.00027 0.00045 0.00043 0.00044 0.00042 -0.00056 -0.00057 -0.00053 -0.00054 -0.00022 -0.00022 -0.00022 -0.00027 -0.00027 -0.00027 -0.00018 -0.00018 -0.00018 -0.00011 -0.00012 -0.00009 -0.00009 -0.00011 -0.00008 -0.00011 -0.00013 -0.00010 -0.00040 -0.00038 -0.00025 -0.00023 0.00037 0.00040 0.00023 0.00025 0.00019 0.00017 0.00020 0.00017 0.00015 0.00018 0.00024 0.00022 0.00024 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00010 0.00006 0.00008 0.00004 -0.00009 -0.00009 -0.00012 -0.00011 0.00007 0.00012 0.00007 0.00011 -0.00005 -0.00006 -0.00005 -0.00006 0.00012 0.00011 0.00014 0.00012 0.00011 0.00013 2.55322 2.56422 2.55149 2.31366 2.31351 2.31198 2.31150 2.77697 2.57721 2.77938 2.79475 2.79579 2.89636 2.06745 2.06237 2.89626 2.06905 2.06901 2.68727 2.68862 2.89162 2.06614 2.06129 2.89323 2.07211 2.07233 2.61892 2.61715 2.06516 2.06333 2.06334 2.62665 2.62829 2.83849 2.04448 2.04457 2.06815 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-3.03836 -0.94756 1.16777 1.08137 -3.11103 -0.99570 -0.96503 1.12576 -3.04209 1.05163 -3.13529 -1.03839 -3.10439 -1.00813 1.08877 -1.07712 1.01914 3.11604 2.95147 -0.14143 -0.07191 3.11838 2.94258 -0.13439 -0.07622 3.13000 0.03218 3.12408 -3.06272 0.02918 0.03864 3.11434 3.13361 -0.07388 -2.62565 1.57181 -0.51593 0.56310 -1.52262 2.67282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.001801 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.957197e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 87 87 2106.3373609828 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 -0.0456646072 0.000000 2.172394 0.000000 2.181101 2.172891 0.000000 6.257529 5.730444 4.907459 0.000000 5.000061 5.541983 6.330454 6.958166 0.000000 6.911444 6.129716 6.039996 2.171355 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3.905417 2.547921 6.048345 5.426418 1.531046 6.883792 6.691932 5.705573 8.502820 8.067474 7.862579 0.000000 1.351135 1.356935 1.350198 5.136236 5.131596 5.806459 5.822436 5.732951 4.909309 4.914219 6.607264 7.669370 4.369218 6.621943 8.664796 3.781027 3.780621 7.707398 1.502037 2.510287 2.509275 9.855514 0.000000 7.598236 7.742947 8.065401 6.099737 3.701341 4.763075 2.479617 2.117680 5.038681 2.952818 1.094040 2.177052 3.138724 2.862726 2.801553 4.470618 3.467795 2.763718 5.767270 5.610135 4.838059 4.217964 7.214704 0.000000 6.620753 6.421936 7.105656 5.672945 2.962981 4.183756 2.811623 2.083985 4.489125 2.486867 1.091356 2.138921 2.517276 3.415775 2.709185 3.762148 2.642408 4.008903 4.762449 4.725284 3.853243 4.150494 6.134418 1.755048 0.000000 9.039085 8.699242 8.972915 5.713522 5.868896 3.904702 4.829719 2.792355 4.703575 5.100573 2.170038 1.094898 4.059899 2.752272 2.154250 4.884477 5.023665 3.034431 6.849259 6.227473 6.321206 2.756843 8.322360 2.517578 3.052725 0.000000 8.151003 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2.188686 4.026223 5.059016 4.938555 1.091871 6.896494 6.361284 6.280557 4.923447 8.386472 2.356356 3.837477 2.438876 3.856177 2.527374 3.066212 4.824582 3.770203 1.762369 1.770470 0.000000 3.955707 3.328634 2.504197 2.489063 5.998426 3.614577 5.925328 4.583222 2.568880 5.305142 5.786439 6.520733 3.437722 5.016066 7.807667 2.132050 3.842269 6.341418 2.157030 1.081891 3.389062 8.770359 2.733044 6.564695 5.692485 6.926687 5.991198 5.334955 4.377648 7.686755 8.408833 6.798159 6.365572 7.117413 0.000000 2.515549 3.302123 3.962396 5.995807 2.495728 5.931351 3.609569 4.581576 5.306284 2.568708 5.016170 6.331254 3.438218 5.785478 7.056783 3.842803 2.131600 6.525953 2.157330 3.388531 1.081939 8.449057 2.731044 5.353872 4.373053 7.084972 6.315228 6.555669 5.682917 6.584961 7.280563 7.418472 6.043016 6.981481 4.298531 0.000000 11.133750 10.555089 11.152617 7.937117 7.524857 5.900025 6.876742 5.229958 6.916817 7.058655 4.226478 2.814825 6.379804 5.320652 2.178818 7.181785 7.163191 5.430692 8.998687 8.451081 8.402963 1.094415 10.404849 4.423830 4.713005 2.576242 3.168921 4.750493 6.355107 3.077561 2.523139 5.938488 6.210161 4.585113 9.117277 9.052198 0.000000 11.255887 10.595308 11.509804 8.909148 7.350796 6.802135 7.167068 5.960009 7.785372 7.171034 4.708964 3.500481 6.926510 6.429101 2.180807 7.825040 7.428955 6.611014 9.294309 8.960970 8.570492 1.093040 10.608925 4.900678 4.814826 3.765425 3.801994 6.012522 7.471068 2.500317 2.505017 7.294777 7.218969 5.760550 9.696288 9.062219 1.767111 0.000000 10.456017 9.588464 10.422355 7.531189 7.210891 5.370697 7.009199 5.188969 6.454701 6.881828 4.235041 2.808305 6.063498 5.593132 2.178244 6.707958 6.783784 6.130060 8.348046 7.834707 7.853115 1.094201 9.643183 4.781843 4.395895 3.106313 2.617911 4.994429 6.535829 2.526149 3.077723 6.761470 6.870693 5.485552 8.443208 8.495409 1.766500 1.767460 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:-4.6343,-1.3291,.0666;-4.2861,-.3528,-1.8426;-4.7869,.8405,-.0971;-.7167,3.5403,.3803;-.0757,-3.3829,.1079;.9217,2.6962,-.7676;.8657,-2.3172,1.7488;1.5212,.2383,.6057;-.0959,2.5984,-.0955;.1642,-2.3673,.748;2.4876,-.6983,.0155;3.577,.0191,-.7893;.186,.1278,.3507;2.0455,1.3027,1.4749;4.4917,-.9784,-1.5086;-.6583,1.2453,.1044;-.4985,-1.1188,.3107;2.8955,.741,2.6166;-2.6234,-.1088,-.1747;-2.0238,1.1435,-.1094;-1.8454,-1.246,.0148;5.6086,-.288,-2.2961;-4.0828,-.2366,-.506;2.9294,-1.3325,.7897;1.946,-1.3589,-.6637;4.1839,.6474,-.1292;3.103,.6906,-1.5125;2.6094,2.0325,.8877;1.1943,1.8307,1.9066;3.8923,-1.5968,-2.1873;4.9296,-1.6656,-.7748;3.1727,1.5555,3.2904;2.3398,-.0097,3.182;3.819,.2844,2.2548;-2.5987,2.0461,-.2685;-2.2879,-2.2331,-.0053;6.2463,.3073,-1.6351;6.2444,-1.0164,-2.8058;5.1968,.3853,-3.054; 0.3705064 0.1543346 0.1323516 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= 2.51D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 6.40D-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= 618 617 617 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.90869892422 -1269.90869892443 -0.000000000208 -1269.90869892440 0.000000000032 -1269.90869892 3 1.265390665881e+03 -7.190103127858e+03 2.548512066677e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.22% of shell-pairs survive, threshold= 0.20 IRatSp=77. 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= 2.98D+02 9.34D+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= 1.70D+02 3.41D+00. 117 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 1.20D+00 1.02D-01. 117 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 6.05D-03 8.83D-03. 117 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 2.73D-05 4.46D-04. 102 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 5.09D-08 2.05D-05. 46 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 6.42D-11 5.84D-07. 3 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 8.26D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 736 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.982 0.295 208.361 9.486 3.070 151.722 370.903 0.039 337.807 22.145 14.976 245.742 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34680.400S 2023-02-17T16:37:50.000 -24.73416 -24.73373 -24.72825 -19.18711 -19.18686 -19.18675 -19.18652 -14.58148 -14.58136 -14.37313 -10.45408 -10.29243 -10.27371 -10.27366 -10.24511 -10.24507 -10.24144 -10.23344 -10.23040 -10.18718 -10.18474 -10.18433 -10.17139 -1.33876 -1.26570 -1.26538 -1.25330 -1.24707 -1.09186 -1.09149 -1.00059 -0.93115 -0.86667 -0.84931 -0.81890 -0.78980 -0.76184 -0.75068 -0.74037 -0.71887 -0.67788 -0.66847 -0.63103 -0.62785 -0.61663 -0.61422 -0.60622 -0.60265 -0.58067 -0.57796 -0.56093 -0.55961 -0.55113 -0.55089 -0.53957 -0.52203 -0.51607 -0.50187 -0.49410 -0.49268 -0.48299 -0.46605 -0.45964 -0.45521 -0.45469 -0.44196 -0.43826 -0.43416 -0.42934 -0.42207 -0.41814 -0.41037 -0.39765 -0.38217 -0.37997 -0.36653 -0.35618 -0.35138 -0.34944 -0.34853 -0.34420 -0.34398 -0.34153 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 -0.102256 -0.056024 -0.105289 0.060703 0.064743 0.060313 0.069152 0.617621 -0.319998 -0.297176 -0.622322 -0.186356 0.043565 -0.288222 -0.268696 0.097352 0.025260 -0.474383 -0.904244 -0.322990 -0.302942 -0.608274 1.216152 0.199386 0.182122 0.139912 0.172648 0.188782 0.178769 0.142170 0.145075 0.157219 0.171799 0.145543 0.182578 0.180291 0.134897 0.144085 0.139034 -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 -0.102256 -0.056024 -0.105289 0.060703 0.064743 0.060313 0.069152 0.617621 -0.319998 -0.297176 -0.240814 0.126204 0.043565 0.079329 0.018549 0.097352 0.025260 0.000178 -0.904244 -0.140412 -0.122652 -0.190258 1.216152 0.00000 1.20505266e+00 7.58944582e-02 1.85300034e-01 2.56981816e+02 2.94921795e-01 2.08360994e+02 9.48576647e+00 3.07032304e+00 1.51721627e+02 -4.2943 -1.1125 -0.0011 -0.0007 -0.0003 0.7701 13.2842 26.7821 38.3348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2786 26.7785 38.3331 56.4458 60.4907 72.8268 82.9059 87.1170 101.1704 119.2539 135.0623 154.4213 176.2418 185.2157 190.1167 199.5822 230.2847 246.7469 253.7828 279.3347 297.2480 310.4405 322.5169 339.1367 370.7388 383.9940 413.7323 434.0393 449.7091 455.3632 479.4851 526.5891 564.9002 580.9378 624.8966 663.4707 670.0813 725.7019 734.9095 755.7275 759.0022 769.9571 797.3596 805.7980 819.2280 833.1526 890.9938 915.6395 928.1808 934.2238 939.8711 957.5911 974.0889 1002.3952 1038.5808 1061.3424 1080.1006 1107.9065 1123.8460 1127.4620 1138.2046 1145.3649 1152.4156 1188.1918 1189.6378 1255.5139 1266.8713 1306.9068 1311.9111 1321.8033 1326.5508 1340.0545 1346.5207 1374.1491 1375.2718 1391.4779 1400.1997 1414.3229 1418.6983 1422.2780 1441.6341 1446.0418 1489.6278 1494.0077 1498.4872 1501.0432 1501.6658 1510.1645 1513.2124 1520.3444 1535.7096 1574.6837 1592.1725 1594.3954 1662.3592 3006.6607 3018.8816 3025.6569 3030.8065 3035.6993 3040.2179 3044.6754 3063.9857 3082.4765 3089.1424 3089.3303 3095.4072 3105.8523 3117.1558 3213.4726 3214.1527 16.9598 6.0145 5.8573 4.8630 2.9014 2.3824 4.7923 9.8002 5.3293 8.1527 3.2030 2.6796 5.6773 2.6844 6.7405 3.8359 3.5554 2.3872 1.1439 4.9671 4.1223 10.9865 2.0904 4.4205 6.2617 6.3528 6.7844 5.3569 8.0660 4.0294 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0.3705064 0.1543346 0.1323516 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= 2.51D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 6.40D-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= 618 617 617 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.90869892434 -1269.90869892 1 1.265390665884e+03 -7.190103128388e+03 2.548512067204e+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. PT224.400S 2023-02-17T16:38:18.000 -24.73416 -24.73373 -24.72825 -19.18711 -19.18686 -19.18675 -19.18652 -14.58148 -14.58136 -14.37313 -10.45408 -10.29243 -10.27371 -10.27366 -10.24511 -10.24507 -10.24144 -10.23344 -10.23040 -10.18718 -10.18474 -10.18433 -10.17139 -1.33876 -1.26570 -1.26538 -1.25330 -1.24707 -1.09186 -1.09149 -1.00059 -0.93115 -0.86667 -0.84931 -0.81890 -0.78980 -0.76184 -0.75068 -0.74037 -0.71887 -0.67788 -0.66847 -0.63103 -0.62785 -0.61663 -0.61422 -0.60622 -0.60265 -0.58067 -0.57796 -0.56093 -0.55961 -0.55113 -0.55089 -0.53957 -0.52203 -0.51607 -0.50187 -0.49410 -0.49268 -0.48299 -0.46605 -0.45964 -0.45521 -0.45469 -0.44196 -0.43826 -0.43416 -0.42934 -0.42207 -0.41814 -0.41037 -0.39765 -0.38217 -0.37997 -0.36653 -0.35618 -0.35138 -0.34944 -0.34853 -0.34420 -0.34398 -0.34153 -0.33331 -0.31897 -0.30875 -0.25063 -0.12184 -0.11408 -0.06364 -0.05475 -0.01205 0.00078 0.00564 0.01124 0.01314 0.02389 0.02553 0.02836 0.03536 0.04038 0.04419 0.05345 0.05449 0.05658 0.06015 0.06207 0.06573 0.07104 0.07485 0.07867 0.08272 0.08439 0.08767 0.09423 0.09987 0.10237 0.10571 0.10828 0.10924 0.11338 0.11852 0.12124 0.12458 0.12616 0.13176 0.13697 0.13937 0.14292 0.14649 0.14972 0.15410 0.15578 0.15816 0.15889 0.16259 0.16511 0.16852 0.17558 0.17843 0.17943 0.18106 0.18521 0.19010 0.19211 0.19613 0.19708 0.19880 0.20033 0.20748 0.21209 0.21547 0.21575 0.21722 0.22181 0.22237 0.22329 0.22706 0.23483 0.23601 0.23851 0.24501 0.24632 0.24884 0.25139 0.25756 0.25812 0.26193 0.26696 0.27247 0.27559 0.27721 0.28073 0.28630 0.29176 0.29562 0.29725 0.30390 0.30616 0.31118 0.31802 0.32241 0.32449 0.32804 0.33170 0.33425 0.33846 0.34156 0.34601 0.34669 0.34989 0.35353 0.35914 0.36439 0.36872 0.37009 0.37525 0.37836 0.38443 0.39059 0.39258 0.39814 0.40047 0.40225 0.40843 0.41006 0.42369 0.42602 0.43371 0.43648 0.44259 0.44745 0.45025 0.45484 0.45737 0.46306 0.46832 0.47133 0.47712 0.48332 0.49154 0.49433 0.50214 0.50655 0.51925 0.52992 0.53164 0.54950 0.55032 0.56729 0.56842 0.57421 0.57993 0.59692 0.60171 0.60322 0.61367 0.61987 0.62097 0.62878 0.63604 0.64302 0.65430 0.65592 0.66326 0.66456 0.66512 0.66840 0.66990 0.67861 0.68021 0.69372 0.70016 0.70565 0.71252 0.71793 0.72289 0.72857 0.73236 0.73665 0.74496 0.75012 0.75422 0.76500 0.76661 0.78117 0.78332 0.78933 0.79494 0.82151 0.84326 0.85090 0.86081 0.86442 0.87896 0.88317 0.88968 0.90439 0.90803 0.92104 0.92412 0.93995 0.95180 0.96321 0.96791 0.97798 0.98099 0.98643 1.00173 1.00498 1.01717 1.02757 1.04839 1.05436 1.05730 1.05972 1.06917 1.08878 1.08985 1.10273 1.12823 1.15123 1.16064 1.17048 1.17886 1.19238 1.19287 1.19734 1.20610 1.21052 1.21240 1.22730 1.23534 1.24493 1.26029 1.26568 1.27508 1.28211 1.31966 1.32452 1.33776 1.34419 1.35904 1.37035 1.37447 1.39145 1.40323 1.40813 1.40975 1.42437 1.42913 1.43965 1.44522 1.45197 1.45560 1.46605 1.47499 1.48114 1.48863 1.49410 1.50719 1.51319 1.51727 1.52832 1.53166 1.53839 1.54600 1.54944 1.55786 1.56688 1.56824 1.58085 1.58572 1.59679 1.60758 1.61526 1.61990 1.62645 1.62964 1.63945 1.64996 1.65169 1.67303 1.67421 1.68251 1.69002 1.69340 1.70848 1.71670 1.72198 1.73295 1.73678 1.75133 1.75526 1.76742 1.77504 1.77907 1.78495 1.79860 1.80119 1.81008 1.81433 1.82521 1.83280 1.85813 1.86623 1.87191 1.87988 1.89009 1.91930 1.92179 1.94058 1.95346 1.98083 1.98387 1.99014 2.00049 2.02623 2.03129 2.05566 2.07226 2.07854 2.08910 2.10501 2.11399 2.12641 2.13486 2.15469 2.15594 2.16344 2.17297 2.18228 2.19685 2.20206 2.21394 2.22512 2.25255 2.26210 2.29056 2.30037 2.30493 2.32906 2.33908 2.35062 2.36489 2.36911 2.38121 2.41198 2.41583 2.42152 2.44392 2.44523 2.46054 2.47993 2.49257 2.51453 2.51643 2.52212 2.53502 2.55312 2.55363 2.56992 2.58696 2.59676 2.60782 2.61981 2.63192 2.64582 2.64859 2.65840 2.66570 2.68181 2.68611 2.69740 2.70794 2.71572 2.71734 2.74003 2.74405 2.75985 2.76706 2.77535 2.79203 2.80017 2.80113 2.81021 2.82590 2.82793 2.84924 2.85100 2.86005 2.86476 2.87175 2.88114 2.88284 2.90539 2.90664 2.91429 2.94141 2.96379 2.97464 2.98088 3.01383 3.01454 3.03415 3.05547 3.08358 3.08642 3.13174 3.14742 3.17112 3.21776 3.23878 3.25431 3.27965 3.29666 3.31903 3.33759 3.35672 3.38618 3.39997 3.42533 3.44966 3.52065 3.52747 3.54040 3.55021 3.59247 3.60728 3.67374 3.70034 3.72765 3.73298 3.73747 3.74026 3.75161 3.75724 3.76458 3.76568 3.77185 3.77996 3.79268 3.79978 3.80257 3.80867 3.81994 3.83810 3.84858 3.89569 3.90367 3.91406 3.91725 3.93658 3.95313 4.08117 4.09449 4.09702 4.10705 4.12226 4.15941 4.19207 4.19956 4.21352 4.31912 4.52242 4.52514 4.63791 4.70865 4.71388 4.79987 4.85410 4.89879 4.92517 5.03898 5.05771 5.06072 5.08519 5.08945 5.10137 5.10563 5.20227 5.21145 5.67832 5.71149 6.23459 6.24037 6.31660 6.33637 6.35502 6.37355 6.38136 6.39458 6.45645 6.72193 6.73239 23.46937 23.57901 23.85041 23.85239 23.86405 23.88512 23.91535 23.93750 23.95781 23.96007 23.99244 24.03893 24.12028 35.37009 35.39991 35.60531 49.87499 49.87582 49.96639 49.96813 66.74016 66.74796 66.80161 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 -0.102256 -0.056024 -0.105289 0.060703 0.064743 0.060313 0.069152 0.617621 -0.319998 -0.297176 -0.622322 -0.186356 0.043565 -0.288222 -0.268696 0.097352 0.025260 -0.474383 -0.904244 -0.322990 -0.302942 -0.608274 1.216152 0.199386 0.182122 0.139912 0.172648 0.188782 0.178769 0.142170 0.145075 0.157219 0.171799 0.145543 0.182578 0.180291 0.134897 0.144085 0.139034 -0.00000 3.0629 0.1929 0.4710 3.1049 -133.8555 -156.6938 -135.6579 0.8206 -0.4307 4.8697 8.2135 -14.6247 6.4112 0.8206 -0.4307 4.8697 20.9059 -12.4874 -1.7722 -33.1126 -1.0495 8.3406 -13.3833 8.9202 -7.3835 19.2500 -7081.1451 -2647.3088 -1210.6085 -23.2099 33.7197 49.7834 4.3813 49.2820 8.4360 -1514.2145 -1358.7740 -587.7926 14.9079 33.1682 15.9045 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA APULGAR 2023-02-17T00:00:00.000 0 Wavefunction benefin CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9086989 RMSD=3.588e-09 Dipole=-1.212883,-0.0331888,-0.1416407 Quadrupole=6.1031807,-11.652918,5.5497373,0.4263103,-0.1890289,-0.7506148 PG=C01 [X(C13H16F3N3O4)] 0 4.5460666969 -1.0322624961 -0.0442040057 0 4.1942418193 0.2371839999 1.6832272794 0 4.5529027131 1.1379915397 -0.2613455898 0 0.2914324406 3.4530643679 -1.0119874036 0 0.1423258847 -3.3438188236 0.4699793611 0 -1.2455417062 2.7202334916 0.3353996508 0 -0.9246028801 -2.6406766484 -1.2854573629 0 -1.7179278077 0.0284034172 -0.5687596283 0 -0.2464099282 2.5711235819 -0.3547358964 0 -0.1885992601 -2.4719616955 -0.3232043522 0 -2.596880482 -0.8500958955 0.2156255085 0 -3.706286483 -0.0735548161 0.9334845284 0 -0.3706182691 0.0478735363 -0.3583442926 0 -2.3433968609 0.8905054589 -1.583058694 0 -4.5251756511 -0.986153344 1.8530229507 0 0.4016964413 1.241854197 -0.3448529749 0 0.3997938254 -1.1274236567 -0.1360722985 0 -3.1896427187 0.0867635655 -2.57265879 0 2.4642919565 0.0828539707 0.0740140787 0 1.7773225076 1.2646115761 -0.1779103273 0 1.761347226 -1.1165549895 0.1168742513 0 -5.6606656115 -0.240844009 2.5596201528 0 3.9392625225 0.1063644557 0.3568995625 0 -3.0189352784 -1.6357034817 -0.4181047458 0 -1.9884834962 -1.3473570658 0.9730172074 0 -4.376802591 0.3911893166 0.2032638978 0 -3.2563894738 0.7418705212 1.5091714727 0 -2.9369187324 1.6744044224 -1.1048847938 0 -1.5456096429 1.3877953307 -2.1362845844 0 -3.8621385261 -1.4383948659 2.6001495781 0 -4.9382576511 -1.8165996746 1.2679417759 0 -3.5448368532 0.7527981797 -3.3629255325 0 -2.6020525837 -0.7144283745 -3.0254288414 0 -4.0667066709 -0.3569676118 -2.0972180861 0 2.2930973205 2.2153517738 -0.2015295342 0 2.2718220939 -2.0553957552 0.2859449477 0 -6.3596378416 0.1893007786 1.8356330697 0 -6.2271096209 -0.9080714008 3.21436137 0 -5.2717986474 0.5783660969 3.1719546814 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 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:4.5461,-1.0323,-.0442;4.1942,.2372,1.6832;4.5529,1.138,-.2613;.2914,3.4531,-1.012;.1423,-3.3438,.47;-1.2455,2.7202,.3354;-.9246,-2.6407,-1.2855;-1.7179,.0284,-.5688;-.2464,2.5711,-.3547;-.1886,-2.472,-.3232;-2.5969,-.8501,.2156;-3.7063,-.0736,.9335;-.3706,.0479,-.3583;-2.3434,.8905,-1.5831;-4.5252,-.9862,1.853;.4017,1.2419,-.3449;.3998,-1.1274,-.1361;-3.1896,.0868,-2.5727;2.4643,.0829,.074;1.7773,1.2646,-.1779;1.7613,-1.1166,.1169;-5.6607,-.2408,2.5596;3.9393,.1064,.3569;-3.0189,-1.6357,-.4181;-1.9885,-1.3474,.973;-4.3768,.3912,.2033;-3.2564,.7419,1.5092;-2.9369,1.6744,-1.1049;-1.5456,1.3878,-2.1363;-3.8621,-1.4384,2.6002;-4.9383,-1.8166,1.2679;-3.5448,.7528,-3.3629;-2.6021,-.7144,-3.0254;-4.0667,-.357,-2.0972;2.2931,2.2154,-.2015;2.2718,-2.0554,.2859;-6.3596,.1893,1.8356;-6.2271,-.9081,3.2144;-5.2718,.5784,3.172; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum benefin CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 2106.3373609828 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 -0.0456646072 0.000000 2.172394 0.000000 2.181101 2.172891 0.000000 6.257529 5.730444 4.907459 0.000000 5.000061 5.541983 6.330454 6.958166 0.000000 6.911444 6.129716 6.039996 2.171355 6.222300 0.000000 5.835746 6.580102 6.732771 6.219904 2.171245 5.609772 0.000000 6.374778 6.329991 6.375657 3.995282 3.988910 2.878646 2.875241 0.000000 6.004053 5.414790 5.009590 1.224367 5.984799 1.223432 5.337513 2.945606 0.000000 4.956575 5.529424 5.959650 5.984211 1.224249 5.339455 1.223150 2.941253 5.043515 0.000000 7.149992 7.032452 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4.381218 4.505026 0.000000 2.364582 2.367723 2.363911 4.154400 4.158173 4.559272 4.555260 4.231676 3.704486 3.704416 5.148390 6.232110 2.867904 5.148987 7.291111 2.402713 2.402303 6.242745 0.000000 3.599924 3.218841 2.779719 2.773604 4.932606 3.394117 4.876304 3.727968 2.415312 4.224682 4.874475 5.752900 2.475209 4.369751 6.993720 1.385906 2.760646 5.638518 1.389944 0.000000 2.790648 3.194534 3.608159 4.931166 2.776080 4.879557 3.391727 3.726443 4.225219 2.415179 4.367482 5.625808 2.475278 4.875140 6.523158 2.761148 1.384893 5.761412 1.390881 2.399397 0.000000 10.563315 9.905341 10.685318 7.863130 6.904329 5.762678 6.555464 5.040281 6.761272 6.575110 3.905417 2.547921 6.048345 5.426418 1.531046 6.883792 6.691932 5.705573 8.502820 8.067474 7.862579 0.000000 1.351135 1.356935 1.350198 5.136236 5.131596 5.806459 5.822436 5.732951 4.909309 4.914219 6.607264 7.669370 4.369218 6.621943 8.664796 3.781027 3.780621 7.707398 1.502037 2.510287 2.509275 9.855514 0.000000 7.598236 7.742947 8.065401 6.099737 3.701341 4.763075 2.479617 2.117680 5.038681 2.952818 1.094040 2.177052 3.138724 2.862726 2.801553 4.470618 3.467795 2.763718 5.767270 5.610135 4.838059 4.217964 7.214704 0.000000 6.620753 6.421936 7.105656 5.672945 2.962981 4.183756 2.811623 2.083985 4.489125 2.486867 1.091356 2.138921 2.517276 3.415775 2.709185 3.762148 2.642408 4.008903 4.762449 4.725284 3.853243 4.150494 6.134418 1.755048 0.000000 9.039085 8.699242 8.972915 5.713522 5.868896 3.904702 4.829719 2.792355 4.703575 5.100573 2.170038 1.094898 4.059899 2.752272 2.154250 4.884477 5.023665 3.034431 6.849259 6.227473 6.321206 2.756843 8.322360 2.517578 3.052725 0.000000 8.151003 7.469733 8.017274 5.127753 5.415168 3.055351 4.968783 2.682107 3.985009 4.806002 2.154662 1.094870 3.506697 3.227621 2.171202 4.131463 4.423660 4.134605 5.934659 5.334581 5.529007 2.801734 7.314985 3.069794 2.501983 1.756046 0.000000 8.027837 7.790547 7.556237 3.687074 6.094630 2.455389 4.764656 2.117236 2.933542 5.035537 2.869229 2.793249 3.128710 1.093351 4.283730 3.451246 4.463462 2.176886 5.752905 4.821958 5.599630 4.951320 7.202599 3.381598 3.787908 2.330485 2.793738 0.000000 6.880552 6.989884 6.385112 2.983975 5.659497 2.823943 4.163910 2.082012 2.502419 4.475093 3.412449 4.028343 2.517353 1.090789 5.516160 2.650005 3.756564 2.141483 4.761051 3.859052 4.720642 6.452726 6.159696 3.776821 4.164727 3.805570 4.078399 1.755469 0.000000 8.823574 8.279709 9.254126 7.363835 4.919756 5.410163 5.017224 4.097697 6.154761 4.807198 2.762776 2.159827 4.811693 5.022906 1.096512 5.834129 5.074217 5.434731 6.979920 6.843054 6.155796 2.161127 8.263190 3.140029 2.483230 3.058973 2.512115 4.926746 5.982263 0.000000 9.606733 9.369794 10.057358 7.766408 5.364837 5.923567 4.827875 4.141018 6.625604 5.051782 2.742908 2.160514 5.194651 4.710618 1.096630 6.361632 5.562465 4.629326 7.735058 7.528836 6.833720 2.161784 9.128973 2.561108 3.001389 2.514578 3.071261 4.671485 5.776415 1.753810 0.000000 8.925417 9.253262 8.679952 5.247410 6.713315 4.778616 4.764155 3.416095 4.820283 5.559075 4.034094 4.378135 4.427199 2.151824 5.584902 4.992300 5.432120 1.092834 6.954927 6.223476 6.615064 6.367150 8.382525 3.827987 5.062933 3.679760 4.880640 2.513498 2.429975 6.360839 5.476163 0.000000 7.751408 8.322657 7.890818 5.458406 5.163641 4.993215 3.090594 2.714535 4.845256 4.026872 3.243897 4.159693 3.560020 2.173280 5.250860 4.476051 4.186888 1.091866 5.992500 5.586044 5.392127 6.385309 7.409632 2.796548 4.094464 3.846633 4.807449 3.083366 2.515153 5.810256 5.010556 1.776373 0.000000 8.879795 9.104288 8.938848 5.889605 5.764351 4.831746 3.968261 2.828685 5.119046 4.760256 2.784387 3.065189 4.104710 2.188686 4.026223 5.059016 4.938555 1.091871 6.896494 6.361284 6.280557 4.923447 8.386472 2.356356 3.837477 2.438876 3.856177 2.527374 3.066212 4.824582 3.770203 1.762369 1.770470 0.000000 3.955707 3.328634 2.504197 2.489063 5.998426 3.614577 5.925328 4.583222 2.568880 5.305142 5.786439 6.520733 3.437722 5.016066 7.807667 2.132050 3.842269 6.341418 2.157030 1.081891 3.389062 8.770359 2.733044 6.564695 5.692485 6.926687 5.991198 5.334955 4.377648 7.686755 8.408833 6.798159 6.365572 7.117413 0.000000 2.515549 3.302123 3.962396 5.995807 2.495728 5.931351 3.609569 4.581576 5.306284 2.568708 5.016170 6.331254 3.438218 5.785478 7.056783 3.842803 2.131600 6.525953 2.157330 3.388531 1.081939 8.449057 2.731044 5.353872 4.373053 7.084972 6.315228 6.555669 5.682917 6.584961 7.280563 7.418472 6.043016 6.981481 4.298531 0.000000 11.133750 10.555089 11.152617 7.937117 7.524857 5.900025 6.876742 5.229958 6.916817 7.058655 4.226478 2.814825 6.379804 5.320652 2.178818 7.181785 7.163191 5.430692 8.998687 8.451081 8.402963 1.094415 10.404849 4.423830 4.713005 2.576242 3.168921 4.750493 6.355107 3.077561 2.523139 5.938488 6.210161 4.585113 9.117277 9.052198 0.000000 11.255887 10.595308 11.509804 8.909148 7.350796 6.802135 7.167068 5.960009 7.785372 7.171034 4.708964 3.500481 6.926510 6.429101 2.180807 7.825040 7.428955 6.611014 9.294309 8.960970 8.570492 1.093040 10.608925 4.900678 4.814826 3.765425 3.801994 6.012522 7.471068 2.500317 2.505017 7.294777 7.218969 5.760550 9.696288 9.062219 1.767111 0.000000 10.456017 9.588464 10.422355 7.531189 7.210891 5.370697 7.009199 5.188969 6.454701 6.881828 4.235041 2.808305 6.063498 5.593132 2.178244 6.707958 6.783784 6.130060 8.348046 7.834707 7.853115 1.094201 9.643183 4.781843 4.395895 3.106313 2.617911 4.994429 6.535829 2.526149 3.077723 6.761470 6.870693 5.485552 8.443208 8.495409 1.766500 1.767460 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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0.3705064 0.1543346 0.1323516 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= 2.51D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 6.40D-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= 618 617 617 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.90869892434 -1269.90869892 1 1.265390665884e+03 -7.190103128388e+03 2.548512067204e+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 2.7204 455.76 0.0360 0.000 87 88 0.70352 -1269.80872694 2 Singlet-A 2.9822 415.74 0.0247 0.000 87 89 0.70019 3 Singlet-A 3.8096 325.45 0.0149 0.000 78 89 0.13262 81 89 -0.11231 83 89 -0.11062 84 88 0.22246 85 88 -0.42034 86 89 0.44403 4 Singlet-A 3.8115 325.29 0.0059 0.000 78 88 0.14390 81 88 -0.11802 83 88 -0.13125 84 89 0.18244 85 89 -0.38444 86 88 0.48192 5 Singlet-A 4.3101 287.66 0.0006 0.000 78 89 0.14960 79 89 0.13035 80 88 0.17794 81 89 0.23921 82 88 -0.12241 83 89 0.13209 84 88 0.37638 85 88 0.32757 86 89 0.20674 87 91 0.15562 6 Singlet-A 4.3890 282.49 0.0006 0.000 78 88 0.23610 79 88 0.16316 80 89 0.20660 81 88 0.28196 82 89 -0.12612 83 88 0.13109 84 89 0.38341 85 89 0.24052 86 88 0.12356 87 90 0.12025 7 Singlet-A 4.4939 275.90 0.0024 0.000 78 89 -0.13288 84 88 -0.22125 87 91 0.63422 8 Singlet-A 4.5288 273.77 0.1482 0.000 78 88 -0.16279 84 89 -0.16131 85 89 0.13576 86 88 0.18294 87 90 0.60965 9 Singlet-A 4.6505 266.60 0.0134 0.000 78 89 -0.14981 80 88 -0.17516 81 89 -0.11954 84 88 -0.17656 85 88 0.37434 86 89 0.43691 87 91 -0.22507 10 Singlet-A 4.8094 257.80 0.1425 0.000 84 89 -0.19520 85 89 0.41690 86 88 0.42485 87 90 -0.28341 PT11562.800S 2023-02-17T17:02:25.000 -24.73416 -24.73373 -24.72825 -19.18711 -19.18686 -19.18675 -19.18652 -14.58148 -14.58136 -14.37313 -10.45408 -10.29243 -10.27371 -10.27366 -10.24511 -10.24507 -10.24144 -10.23344 -10.23040 -10.18718 -10.18474 -10.18433 -10.17139 -1.33876 -1.26570 -1.26538 -1.25330 -1.24707 -1.09186 -1.09149 -1.00059 -0.93115 -0.86667 -0.84931 -0.81890 -0.78980 -0.76184 -0.75068 -0.74037 -0.71887 -0.67788 -0.66847 -0.63103 -0.62785 -0.61663 -0.61422 -0.60622 -0.60265 -0.58067 -0.57796 -0.56093 -0.55961 -0.55113 -0.55089 -0.53957 -0.52203 -0.51607 -0.50187 -0.49410 -0.49268 -0.48299 -0.46605 -0.45964 -0.45521 -0.45469 -0.44196 -0.43826 -0.43416 -0.42934 -0.42207 -0.41814 -0.41037 -0.39765 -0.38217 -0.37997 -0.36653 -0.35618 -0.35138 -0.34944 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2.68611 2.69740 2.70794 2.71572 2.71734 2.74003 2.74405 2.75985 2.76706 2.77535 2.79203 2.80017 2.80113 2.81021 2.82590 2.82793 2.84924 2.85100 2.86005 2.86476 2.87175 2.88114 2.88284 2.90539 2.90664 2.91429 2.94141 2.96379 2.97464 2.98088 3.01383 3.01454 3.03415 3.05547 3.08358 3.08642 3.13174 3.14742 3.17112 3.21776 3.23878 3.25431 3.27965 3.29666 3.31903 3.33759 3.35672 3.38618 3.39997 3.42533 3.44966 3.52065 3.52747 3.54040 3.55021 3.59247 3.60728 3.67374 3.70034 3.72765 3.73298 3.73747 3.74026 3.75161 3.75724 3.76458 3.76568 3.77185 3.77996 3.79268 3.79978 3.80257 3.80867 3.81994 3.83810 3.84858 3.89569 3.90367 3.91406 3.91725 3.93658 3.95313 4.08117 4.09449 4.09702 4.10705 4.12226 4.15941 4.19207 4.19956 4.21352 4.31912 4.52242 4.52514 4.63791 4.70865 4.71388 4.79987 4.85410 4.89879 4.92517 5.03898 5.05771 5.06072 5.08519 5.08945 5.10137 5.10563 5.20227 5.21145 5.67832 5.71149 6.23459 6.24037 6.31660 6.33637 6.35502 6.37355 6.38136 6.39458 6.45645 6.72193 6.73239 23.46937 23.57901 23.85041 23.85239 23.86405 23.88512 23.91535 23.93750 23.95781 23.96007 23.99244 24.03893 24.12028 35.37009 35.39991 35.60531 49.87499 49.87582 49.96639 49.96813 66.74016 66.74796 66.80161 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 -0.102256 -0.056024 -0.105289 0.060703 0.064743 0.060313 0.069152 0.617621 -0.319998 -0.297176 -0.622322 -0.186356 0.043565 -0.288222 -0.268696 0.097352 0.025260 -0.474383 -0.904244 -0.322990 -0.302942 -0.608274 1.216152 0.199386 0.182122 0.139912 0.172648 0.188782 0.178769 0.142170 0.145075 0.157219 0.171799 0.145543 0.182578 0.180291 0.134897 0.144085 0.139034 -0.00000 3.0629 0.1929 0.4710 3.1049 -133.8555 -156.6938 -135.6579 0.8206 -0.4307 4.8697 8.2135 -14.6247 6.4112 0.8206 -0.4307 4.8697 20.9059 -12.4874 -1.7722 -33.1126 -1.0495 8.3406 -13.3833 8.9202 -7.3835 19.2500 -7081.1451 -2647.3088 -1210.6085 -23.2099 33.7197 49.7834 4.3813 49.2820 8.4360 -1514.2145 -1358.7740 -587.7926 14.9079 33.1682 15.9045 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA APULGAR 2023-02-17T00:00:00.000 0 Electronic spectrum benefin CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9086989 RMSD=1.832e-09 PG=C01 [X(C13H16F3N3O4)] 0 4.5460666969 -1.0322624961 -0.0442040057 0 4.1942418193 0.2371839999 1.6832272794 0 4.5529027131 1.1379915397 -0.2613455898 0 0.2914324406 3.4530643679 -1.0119874036 0 0.1423258847 -3.3438188236 0.4699793611 0 -1.2455417062 2.7202334916 0.3353996508 0 -0.9246028801 -2.6406766484 -1.2854573629 0 -1.7179278077 0.0284034172 -0.5687596283 0 -0.2464099282 2.5711235819 -0.3547358964 0 -0.1885992601 -2.4719616955 -0.3232043522 0 -2.596880482 -0.8500958955 0.2156255085 0 -3.706286483 -0.0735548161 0.9334845284 0 -0.3706182691 0.0478735363 -0.3583442926 0 -2.3433968609 0.8905054589 -1.583058694 0 -4.5251756511 -0.986153344 1.8530229507 0 0.4016964413 1.241854197 -0.3448529749 0 0.3997938254 -1.1274236567 -0.1360722985 0 -3.1896427187 0.0867635655 -2.57265879 0 2.4642919565 0.0828539707 0.0740140787 0 1.7773225076 1.2646115761 -0.1779103273 0 1.761347226 -1.1165549895 0.1168742513 0 -5.6606656115 -0.240844009 2.5596201528 0 3.9392625225 0.1063644557 0.3568995625 0 -3.0189352784 -1.6357034817 -0.4181047458 0 -1.9884834962 -1.3473570658 0.9730172074 0 -4.376802591 0.3911893166 0.2032638978 0 -3.2563894738 0.7418705212 1.5091714727 0 -2.9369187324 1.6744044224 -1.1048847938 0 -1.5456096429 1.3877953307 -2.1362845844 0 -3.8621385261 -1.4383948659 2.6001495781 0 -4.9382576511 -1.8165996746 1.2679417759 0 -3.5448368532 0.7527981797 -3.3629255325 0 -2.6020525837 -0.7144283745 -3.0254288414 0 -4.0667066709 -0.3569676118 -2.0972180861 0 2.2930973205 2.2153517738 -0.2015295342 0 2.2718220939 -2.0553957552 0.2859449477 0 -6.3596378416 0.1893007786 1.8356330697 0 -6.2271096209 -0.9080714008 3.21436137 0 -5.2717986474 0.5783660969 3.1719546814 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 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:4.5461,-1.0323,-.0442;4.1942,.2372,1.6832;4.5529,1.138,-.2613;.2914,3.4531,-1.012;.1423,-3.3438,.47;-1.2455,2.7202,.3354;-.9246,-2.6407,-1.2855;-1.7179,.0284,-.5688;-.2464,2.5711,-.3547;-.1886,-2.472,-.3232;-2.5969,-.8501,.2156;-3.7063,-.0736,.9335;-.3706,.0479,-.3583;-2.3434,.8905,-1.5831;-4.5252,-.9862,1.853;.4017,1.2419,-.3449;.3998,-1.1274,-.1361;-3.1896,.0868,-2.5727;2.4643,.0829,.074;1.7773,1.2646,-.1779;1.7613,-1.1166,.1169;-5.6607,-.2408,2.5596;3.9393,.1064,.3569;-3.0189,-1.6357,-.4181;-1.9885,-1.3474,.973;-4.3768,.3912,.2033;-3.2564,.7419,1.5092;-2.9369,1.6744,-1.1049;-1.5456,1.3878,-2.1363;-3.8621,-1.4384,2.6002;-4.9383,-1.8166,1.2679;-3.5448,.7528,-3.3629;-2.6021,-.7144,-3.0254;-4.0667,-.357,-2.0972;2.2931,2.2154,-.2015;2.2718,-2.0554,.2859;-6.3596,.1893,1.8356;-6.2271,-.9081,3.2144;-5.2718,.5784,3.172; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benefin CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 2106.3373609828 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 -0.0456646072 0.000000 2.172394 0.000000 2.181101 2.172891 0.000000 6.257529 5.730444 4.907459 0.000000 5.000061 5.541983 6.330454 6.958166 0.000000 6.911444 6.129716 6.039996 2.171355 6.222300 0.000000 5.835746 6.580102 6.732771 6.219904 2.171245 5.609772 0.000000 6.374778 6.329991 6.375657 3.995282 3.988910 2.878646 2.875241 0.000000 6.004053 5.414790 5.009590 1.224367 5.984799 1.223432 5.337513 2.945606 0.000000 4.956575 5.529424 5.959650 5.984211 1.224249 5.339455 1.223150 2.941253 5.043515 0.000000 7.149992 7.032452 7.436356 5.326028 3.713031 3.819387 2.873315 1.469551 4.189841 2.953067 0.000000 8.365185 7.942104 8.432655 5.674827 5.071615 3.770706 4.387662 2.494134 4.541429 4.439115 1.532684 0.000000 5.043726 5.004178 5.043692 3.529998 3.528854 2.896253 2.897368 1.363780 2.526308 2.526645 2.468205 3.579141 0.000000 7.316407 7.337314 7.026174 3.719564 5.321963 2.869438 3.817170 1.470794 2.954760 4.187669 2.515792 3.019912 2.470184 0.000000 9.267634 8.806454 9.560024 7.149451 5.408971 5.176532 5.054862 3.843826 5.986339 5.074395 2.533358 1.532634 4.818683 4.482038 0.000000 4.736856 4.416545 4.153345 2.312288 4.664721 2.315544 4.209258 2.452632 1.478884 3.760498 3.698899 4.498886 1.422056 3.031854 5.836844 0.000000 4.148382 4.423781 4.732453 4.664744 2.312141 4.211161 2.316257 2.451102 3.760937 1.479529 3.029960 4.372012 1.422766 3.700122 5.313359 2.378460 0.000000 8.215017 8.523904 8.148267 5.087785 5.668206 4.378527 3.771767 2.486958 4.444530 4.540196 3.000600 3.547628 3.584913 1.530177 4.745678 4.381218 4.505026 0.000000 2.364582 2.367723 2.363911 4.154400 4.158173 4.559272 4.555260 4.231676 3.704486 3.704416 5.148390 6.232110 2.867904 5.148987 7.291111 2.402713 2.402303 6.242745 0.000000 3.599924 3.218841 2.779719 2.773604 4.932606 3.394117 4.876304 3.727968 2.415312 4.224682 4.874475 5.752900 2.475209 4.369751 6.993720 1.385906 2.760646 5.638518 1.389944 0.000000 2.790648 3.194534 3.608159 4.931166 2.776080 4.879557 3.391727 3.726443 4.225219 2.415179 4.367482 5.625808 2.475278 4.875140 6.523158 2.761148 1.384893 5.761412 1.390881 2.399397 0.000000 10.563315 9.905341 10.685318 7.863130 6.904329 5.762678 6.555464 5.040281 6.761272 6.575110 3.905417 2.547921 6.048345 5.426418 1.531046 6.883792 6.691932 5.705573 8.502820 8.067474 7.862579 0.000000 1.351135 1.356935 1.350198 5.136236 5.131596 5.806459 5.822436 5.732951 4.909309 4.914219 6.607264 7.669370 4.369218 6.621943 8.664796 3.781027 3.780621 7.707398 1.502037 2.510287 2.509275 9.855514 0.000000 7.598236 7.742947 8.065401 6.099737 3.701341 4.763075 2.479617 2.117680 5.038681 2.952818 1.094040 2.177052 3.138724 2.862726 2.801553 4.470618 3.467795 2.763718 5.767270 5.610135 4.838059 4.217964 7.214704 0.000000 6.620753 6.421936 7.105656 5.672945 2.962981 4.183756 2.811623 2.083985 4.489125 2.486867 1.091356 2.138921 2.517276 3.415775 2.709185 3.762148 2.642408 4.008903 4.762449 4.725284 3.853243 4.150494 6.134418 1.755048 0.000000 9.039085 8.699242 8.972915 5.713522 5.868896 3.904702 4.829719 2.792355 4.703575 5.100573 2.170038 1.094898 4.059899 2.752272 2.154250 4.884477 5.023665 3.034431 6.849259 6.227473 6.321206 2.756843 8.322360 2.517578 3.052725 0.000000 8.151003 7.469733 8.017274 5.127753 5.415168 3.055351 4.968783 2.682107 3.985009 4.806002 2.154662 1.094870 3.506697 3.227621 2.171202 4.131463 4.423660 4.134605 5.934659 5.334581 5.529007 2.801734 7.314985 3.069794 2.501983 1.756046 0.000000 8.027837 7.790547 7.556237 3.687074 6.094630 2.455389 4.764656 2.117236 2.933542 5.035537 2.869229 2.793249 3.128710 1.093351 4.283730 3.451246 4.463462 2.176886 5.752905 4.821958 5.599630 4.951320 7.202599 3.381598 3.787908 2.330485 2.793738 0.000000 6.880552 6.989884 6.385112 2.983975 5.659497 2.823943 4.163910 2.082012 2.502419 4.475093 3.412449 4.028343 2.517353 1.090789 5.516160 2.650005 3.756564 2.141483 4.761051 3.859052 4.720642 6.452726 6.159696 3.776821 4.164727 3.805570 4.078399 1.755469 0.000000 8.823574 8.279709 9.254126 7.363835 4.919756 5.410163 5.017224 4.097697 6.154761 4.807198 2.762776 2.159827 4.811693 5.022906 1.096512 5.834129 5.074217 5.434731 6.979920 6.843054 6.155796 2.161127 8.263190 3.140029 2.483230 3.058973 2.512115 4.926746 5.982263 0.000000 9.606733 9.369794 10.057358 7.766408 5.364837 5.923567 4.827875 4.141018 6.625604 5.051782 2.742908 2.160514 5.194651 4.710618 1.096630 6.361632 5.562465 4.629326 7.735058 7.528836 6.833720 2.161784 9.128973 2.561108 3.001389 2.514578 3.071261 4.671485 5.776415 1.753810 0.000000 8.925417 9.253262 8.679952 5.247410 6.713315 4.778616 4.764155 3.416095 4.820283 5.559075 4.034094 4.378135 4.427199 2.151824 5.584902 4.992300 5.432120 1.092834 6.954927 6.223476 6.615064 6.367150 8.382525 3.827987 5.062933 3.679760 4.880640 2.513498 2.429975 6.360839 5.476163 0.000000 7.751408 8.322657 7.890818 5.458406 5.163641 4.993215 3.090594 2.714535 4.845256 4.026872 3.243897 4.159693 3.560020 2.173280 5.250860 4.476051 4.186888 1.091866 5.992500 5.586044 5.392127 6.385309 7.409632 2.796548 4.094464 3.846633 4.807449 3.083366 2.515153 5.810256 5.010556 1.776373 0.000000 8.879795 9.104288 8.938848 5.889605 5.764351 4.831746 3.968261 2.828685 5.119046 4.760256 2.784387 3.065189 4.104710 2.188686 4.026223 5.059016 4.938555 1.091871 6.896494 6.361284 6.280557 4.923447 8.386472 2.356356 3.837477 2.438876 3.856177 2.527374 3.066212 4.824582 3.770203 1.762369 1.770470 0.000000 3.955707 3.328634 2.504197 2.489063 5.998426 3.614577 5.925328 4.583222 2.568880 5.305142 5.786439 6.520733 3.437722 5.016066 7.807667 2.132050 3.842269 6.341418 2.157030 1.081891 3.389062 8.770359 2.733044 6.564695 5.692485 6.926687 5.991198 5.334955 4.377648 7.686755 8.408833 6.798159 6.365572 7.117413 0.000000 2.515549 3.302123 3.962396 5.995807 2.495728 5.931351 3.609569 4.581576 5.306284 2.568708 5.016170 6.331254 3.438218 5.785478 7.056783 3.842803 2.131600 6.525953 2.157330 3.388531 1.081939 8.449057 2.731044 5.353872 4.373053 7.084972 6.315228 6.555669 5.682917 6.584961 7.280563 7.418472 6.043016 6.981481 4.298531 0.000000 11.133750 10.555089 11.152617 7.937117 7.524857 5.900025 6.876742 5.229958 6.916817 7.058655 4.226478 2.814825 6.379804 5.320652 2.178818 7.181785 7.163191 5.430692 8.998687 8.451081 8.402963 1.094415 10.404849 4.423830 4.713005 2.576242 3.168921 4.750493 6.355107 3.077561 2.523139 5.938488 6.210161 4.585113 9.117277 9.052198 0.000000 11.255887 10.595308 11.509804 8.909148 7.350796 6.802135 7.167068 5.960009 7.785372 7.171034 4.708964 3.500481 6.926510 6.429101 2.180807 7.825040 7.428955 6.611014 9.294309 8.960970 8.570492 1.093040 10.608925 4.900678 4.814826 3.765425 3.801994 6.012522 7.471068 2.500317 2.505017 7.294777 7.218969 5.760550 9.696288 9.062219 1.767111 0.000000 10.456017 9.588464 10.422355 7.531189 7.210891 5.370697 7.009199 5.188969 6.454701 6.881828 4.235041 2.808305 6.063498 5.593132 2.178244 6.707958 6.783784 6.130060 8.348046 7.834707 7.853115 1.094201 9.643183 4.781843 4.395895 3.106313 2.617911 4.994429 6.535829 2.526149 3.077723 6.761470 6.870693 5.485552 8.443208 8.495409 1.766500 1.767460 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:-4.6343,-1.3291,.0666;-4.2861,-.3528,-1.8426;-4.7869,.8405,-.0971;-.7167,3.5403,.3803;-.0757,-3.3829,.1079;.9217,2.6962,-.7676;.8657,-2.3172,1.7488;1.5212,.2383,.6057;-.0959,2.5984,-.0955;.1642,-2.3673,.748;2.4876,-.6983,.0155;3.577,.0191,-.7893;.186,.1278,.3507;2.0455,1.3027,1.4749;4.4917,-.9784,-1.5086;-.6583,1.2453,.1044;-.4985,-1.1188,.3107;2.8955,.741,2.6166;-2.6234,-.1088,-.1747;-2.0238,1.1435,-.1094;-1.8454,-1.246,.0148;5.6086,-.288,-2.2961;-4.0828,-.2366,-.506;2.9294,-1.3325,.7897;1.946,-1.3589,-.6637;4.1839,.6474,-.1292;3.103,.6906,-1.5125;2.6094,2.0325,.8877;1.1943,1.8307,1.9066;3.8923,-1.5968,-2.1873;4.9296,-1.6656,-.7748;3.1727,1.5555,3.2904;2.3398,-.0097,3.182;3.819,.2844,2.2548;-2.5987,2.0461,-.2685;-2.2879,-2.2331,-.0053;6.2463,.3073,-1.6351;6.2444,-1.0164,-2.8058;5.1968,.3853,-3.054; 0.3705064 0.1543346 0.1323516 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= 1.96D-06 NBF= 1041 NBsUse= 1036 1.00D-06 EigRej= 4.63D-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 -1269.91272123595 -1269.95278932032 -0.040068084366 -1269.99250171951 -0.039712399194 -1269.99360554775 -0.001103828235 -1269.99371308063 -0.000107532889 -1269.99371882328 -0.000005742645 -1269.99372023771 -0.000001414426 -1269.99372049686 -0.000000259156 -1269.99372055939 -0.000000062525 -1269.99372056368 -0.000000004294 -1269.99372056379 -0.000000000111 -1269.99372056377 0.000000000017 -1269.99372056 12 1.264935032568e+03 -7.190334709760e+03 2.549114260252e+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. 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1.84193 1.84395 1.84731 1.85941 1.87247 1.88582 1.88851 1.89825 1.91140 1.92213 1.92734 1.93195 1.94518 1.95229 1.96356 1.97154 1.98043 1.98724 1.98958 1.99476 2.01006 2.01645 2.02857 2.03418 2.04816 2.05714 2.07068 2.08613 2.08985 2.09887 2.11063 2.12790 2.14055 2.14706 2.16020 2.16480 2.17774 2.18164 2.18768 2.19345 2.20685 2.21391 2.21710 2.23272 2.24506 2.26404 2.27302 2.28357 2.29669 2.30103 2.31140 2.31637 2.33164 2.34757 2.35726 2.36773 2.38544 2.38774 2.41267 2.42693 2.43495 2.43993 2.45474 2.46658 2.47025 2.49062 2.50795 2.53579 2.55395 2.56654 2.58310 2.58941 2.60097 2.61203 2.63589 2.64208 2.65088 2.65939 2.66174 2.67595 2.68559 2.69401 2.70830 2.72016 2.73468 2.74753 2.74998 2.76987 2.77834 2.79683 2.80787 2.81731 2.83276 2.84634 2.85860 2.87033 2.87369 2.88588 2.89226 2.90908 2.91053 2.91847 2.92588 2.93669 2.93756 2.94431 2.95866 2.96081 2.97283 2.97708 2.99664 3.00609 3.01775 3.03134 3.04131 3.04642 3.05772 3.06669 3.08173 3.08609 3.09202 3.10011 3.10573 3.12342 3.12709 3.12909 3.15048 3.15637 3.16211 3.16709 3.17780 3.18470 3.18908 3.20024 3.20315 3.20974 3.21736 3.22644 3.22876 3.23598 3.24228 3.24850 3.25383 3.26602 3.26842 3.27460 3.27929 3.28498 3.29993 3.30949 3.31722 3.32497 3.32785 3.33703 3.34994 3.35915 3.36904 3.37110 3.38286 3.39418 3.39869 3.41253 3.42062 3.42559 3.43151 3.43867 3.44947 3.47113 3.47788 3.48016 3.49860 3.50713 3.51448 3.51910 3.53293 3.53576 3.54668 3.54882 3.55705 3.57172 3.57793 3.58148 3.58782 3.59213 3.61841 3.62655 3.63560 3.64910 3.65313 3.65879 3.66338 3.66788 3.67489 3.67971 3.69185 3.71099 3.71897 3.73960 3.74951 3.76380 3.77011 3.78309 3.78856 3.80106 3.81899 3.84826 3.85433 3.86453 3.87814 3.90172 3.90567 3.91737 3.92741 3.94194 3.95197 3.96785 3.96950 3.97570 3.98167 3.99292 4.00821 4.02188 4.03458 4.04023 4.07239 4.08149 4.09648 4.11106 4.11970 4.13373 4.13959 4.14636 4.15769 4.18032 4.20030 4.21046 4.22275 4.23154 4.23742 4.24962 4.26264 4.27696 4.28422 4.28742 4.29349 4.30724 4.30882 4.32397 4.33005 4.33703 4.34737 4.35478 4.35866 4.36791 4.37857 4.39155 4.40069 4.42716 4.44051 4.44499 4.45262 4.45826 4.47081 4.48128 4.48624 4.50381 4.50764 4.52507 4.52904 4.53605 4.54448 4.55409 4.56473 4.58694 4.60773 4.61439 4.62517 4.64012 4.64394 4.64771 4.65484 4.66401 4.66880 4.68543 4.68922 4.69640 4.69877 4.70032 4.71610 4.72443 4.73289 4.74568 4.75397 4.76030 4.76597 4.77407 4.79670 4.80173 4.80659 4.82502 4.83753 4.85112 4.85341 4.87874 4.88844 4.89989 4.90644 4.91958 4.92308 4.92808 4.93728 4.94632 4.95404 4.96978 5.00263 5.02026 5.02778 5.03679 5.05732 5.06128 5.07417 5.08852 5.09167 5.10284 5.11778 5.14982 5.15845 5.16575 5.17474 5.17988 5.19753 5.26239 5.29278 5.30072 5.31609 5.35478 5.37798 5.40073 5.43924 5.44882 5.45221 5.46093 5.49151 5.49347 5.50432 5.52653 5.52872 5.57039 5.57522 5.61136 5.61755 5.62337 5.64129 5.64627 5.68485 5.70261 5.70687 5.72963 5.75129 5.76980 5.78654 5.78882 5.79317 5.79835 5.82026 5.83766 5.85390 5.87029 5.90467 5.92817 5.96828 6.01041 6.21495 6.22160 6.24058 6.30955 6.36414 6.38048 6.40061 6.44443 6.46674 6.48004 6.48645 6.51516 6.51763 6.52620 6.54819 6.57784 6.58296 6.59064 6.60146 6.61866 6.62028 6.66952 6.67584 6.70931 6.72288 6.72860 6.77990 6.82101 6.82889 6.83853 6.88838 6.91741 7.00970 7.04019 7.05051 7.09826 7.10979 7.12210 7.15078 7.16810 7.17434 7.17919 7.20941 7.22255 7.25926 7.26640 7.27417 7.27800 7.28689 7.32109 7.33300 7.34458 7.35518 7.36477 7.38884 7.40896 7.41077 7.41882 7.43633 7.47950 7.48699 7.51549 7.53467 7.54891 7.56987 7.58872 7.62928 7.64969 7.66874 7.68436 7.68671 7.69514 7.73477 7.75287 7.78264 7.82815 7.84089 7.86193 7.87273 7.89107 7.89811 7.94212 7.94614 7.95748 7.96306 8.00162 8.04158 8.07133 8.08258 8.09555 8.10793 8.13784 8.16544 8.22238 8.23441 8.27459 8.30109 8.31828 8.33948 8.37173 8.38007 8.41472 8.45151 8.52996 8.60368 8.71453 8.97859 9.08731 9.11469 9.30650 10.33433 10.33576 10.44414 10.44799 10.61401 10.71289 10.75570 10.75817 10.92785 11.14905 11.16254 11.18501 11.20285 11.33964 11.37323 14.31451 14.31617 14.32784 14.33415 14.36345 14.37117 14.38328 14.38522 14.58059 14.58087 14.60284 14.60468 14.67253 14.67492 14.87442 14.87488 14.96988 14.98566 15.42483 15.44105 19.27850 19.28753 19.30709 19.33619 19.33827 19.34585 19.35937 19.36372 19.39222 19.44210 19.44613 19.45324 19.61665 19.84142 19.85091 24.22519 24.24161 24.31373 24.38581 24.42293 24.48754 24.49345 24.52087 24.86307 25.01136 25.28066 25.40012 25.73179 36.12685 36.14927 36.16039 50.33889 50.34838 50.50081 50.51508 66.95603 67.02398 67.04157 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 -0.499328 -0.441281 -0.503906 -0.388607 -0.392933 -0.366703 -0.368228 -0.107175 -0.062913 -0.026023 -0.394532 -0.294935 0.279096 -0.151173 -0.155201 0.608384 0.557690 -0.434938 0.282213 -0.325425 -0.362564 -0.597844 1.527941 0.169466 0.195422 0.163946 0.164840 0.155629 0.183071 0.152210 0.154488 0.150825 0.170658 0.166855 0.172573 0.172376 0.150087 0.142589 0.153349 -0.00000 2.9515 0.1802 0.4505 2.9911 -132.8912 -155.4369 -134.8974 0.7859 -0.4116 4.7747 8.1840 -14.3617 6.1777 0.7859 -0.4116 4.7747 14.1376 -12.3497 -2.0394 -34.0053 -1.1118 8.1384 -14.6183 8.4282 -7.2992 18.3092 -7042.4772 -2620.1285 -1207.0275 -22.2643 35.6479 48.2503 5.0830 52.4993 6.9049 -1506.3784 -1352.6461 -585.1641 13.9447 32.0692 15.5466 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA APULGAR 2023-02-17T00:00:00.000 0 Single Point benefin CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9937206 RMSD=4.626e-09 Dipole=-1.1685555,-0.0339452,-0.1348134 Quadrupole=6.0791324,-11.4417679,5.3626355,0.4397033,-0.1870343,-0.7475379 PG=C01 [X(C13H16F3N3O4)] 0 4.5460666969 -1.0322624961 -0.0442040057 0 4.1942418193 0.2371839999 1.6832272794 0 4.5529027131 1.1379915397 -0.2613455898 0 0.2914324406 3.4530643679 -1.0119874036 0 0.1423258847 -3.3438188236 0.4699793611 0 -1.2455417062 2.7202334916 0.3353996508 0 -0.9246028801 -2.6406766484 -1.2854573629 0 -1.7179278077 0.0284034172 -0.5687596283 0 -0.2464099282 2.5711235819 -0.3547358964 0 -0.1885992601 -2.4719616955 -0.3232043522 0 -2.596880482 -0.8500958955 0.2156255085 0 -3.706286483 -0.0735548161 0.9334845284 0 -0.3706182691 0.0478735363 -0.3583442926 0 -2.3433968609 0.8905054589 -1.583058694 0 -4.5251756511 -0.986153344 1.8530229507 0 0.4016964413 1.241854197 -0.3448529749 0 0.3997938254 -1.1274236567 -0.1360722985 0 -3.1896427187 0.0867635655 -2.57265879 0 2.4642919565 0.0828539707 0.0740140787 0 1.7773225076 1.2646115761 -0.1779103273 0 1.761347226 -1.1165549895 0.1168742513 0 -5.6606656115 -0.240844009 2.5596201528 0 3.9392625225 0.1063644557 0.3568995625 0 -3.0189352784 -1.6357034817 -0.4181047458 0 -1.9884834962 -1.3473570658 0.9730172074 0 -4.376802591 0.3911893166 0.2032638978 0 -3.2563894738 0.7418705212 1.5091714727 0 -2.9369187324 1.6744044224 -1.1048847938 0 -1.5456096429 1.3877953307 -2.1362845844 0 -3.8621385261 -1.4383948659 2.6001495781 0 -4.9382576511 -1.8165996746 1.2679417759 0 -3.5448368532 0.7527981797 -3.3629255325 0 -2.6020525837 -0.7144283745 -3.0254288414 0 -4.0667066709 -0.3569676118 -2.0972180861 0 2.2930973205 2.2153517738 -0.2015295342 0 2.2718220939 -2.0553957552 0.2859449477 0 -6.3596378416 0.1893007786 1.8356330697 0 -6.2271096209 -0.9080714008 3.21436137 0 -5.2717986474 0.5783660969 3.1719546814