Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization fluoxastrobin_E CONF21 gas EM64L-G16RevC.01 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 90 90 628 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H13FN4O5)] C1[X(C15H13FN4O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 335.18270319999976 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6049,1.7427,1.3267;1.0596,.5954,-2.3631;-.7516,.5065,1.9146;1.141,-2.1328,-2.0215;-1.5625,2.6715,-.3097;3.7912,.1094,.7422;.1966,-1.3607,-1.3999;-.6336,1.972,-.9796;.2607,-1.5539,1.815;2.4941,-1.7024,1.2177;-1.8869,.0595,-.1403;-1.8586,.0227,1.2493;-.7937,.7108,-.9008;.2083,-.101,-1.6067;2.2096,-.1295,-2.7621;-3.0028,-.4445,-.7938;1.7837,-1.5309,-3.1259;-2.9188,-.4782,1.9783;-4.0743,-.9501,-.0756;-4.036,-.9542,1.3103;.3684,-.2108,1.7165;1.533,.4219,1.4207;2.7216,-.328,1.1028;1.3072,-2.2441,1.5511;-1.2311,4.0454,-.3216;2.947,-.1332,-1.9536;2.6389,.3958,-3.6147;-3.0331,-.4296,-1.8753;1.1153,-1.5089,-3.9954;2.6401,-2.1613,-3.3677;-2.8622,-.4982,3.058;-4.9399,-1.3347,-.5976;-4.8714,-1.3444,1.8761;3.2729,-2.3012,.9843;1.2648,-3.3249,1.5983;-.2975,4.2341,.2114;-1.1463,4.4297,-1.3399;-2.0457,4.5539,.1894; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3609733/Gau-16395.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3609733/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_E/gas/CO #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 fluoxastrobin_E CONF21 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 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 15 15 15 16 16 17 17 18 18 19 19 20 21 22 24 25 25 25 22 14 15 12 21 7 17 8 25 23 14 13 21 24 23 24 34 12 13 16 18 14 17 26 27 19 28 29 30 20 31 20 32 33 22 23 35 36 37 38 1.3261 1.3349 1.4167 1.3792 1.3447 1.3691 1.4125 1.3419 1.4133 1.2105 1.2766 1.2738 1.351 1.2811 1.3979 1.3466 1.0097 1.3904 1.4825 1.3878 1.3807 1.4702 1.5091 1.0943 1.0896 1.3855 1.0821 1.097 1.0905 1.386 1.0813 1.3864 1.0815 1.0818 1.3579 1.4409 1.0827 1.0914 1.0917 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 7 8 4 5 21 23 23 24 12 12 13 3 3 11 8 8 11 2 2 7 2 2 2 17 17 26 11 11 19 4 4 4 15 15 29 12 12 20 16 16 20 18 18 19 3 3 9 1 1 21 6 6 10 9 9 10 5 5 5 36 36 37 2 3 4 5 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 15 21 17 25 14 13 24 24 34 34 13 16 16 11 18 18 11 14 14 7 13 13 17 26 27 26 27 27 19 28 28 15 29 30 29 30 30 20 31 31 20 32 32 19 33 33 9 22 22 21 23 23 10 22 22 10 35 35 36 37 38 37 38 38 114.225 114.2274 115.3756 109.8885 118.4631 113.4676 117.099 124.0139 116.0053 119.9029 120.6201 118.5095 120.7253 119.2864 119.2653 121.4464 124.0184 115.5555 120.4173 127.7674 114.7487 117.4419 108.3016 109.9097 107.0705 111.4117 111.7338 108.3173 120.684 119.2158 120.0973 109.6131 110.5488 106.5197 110.1431 111.6366 108.3192 119.2767 119.5838 121.1386 119.8589 119.9079 120.2321 120.2021 119.6185 120.1714 116.945 119.8611 123.1912 121.7371 117.2544 120.8663 121.5742 127.3415 111.0541 123.6562 119.7934 116.5489 111.3804 111.6093 105.9521 109.161 109.2869 109.3759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 21 21 12 12 17 7 7 7 25 8 8 8 4 4 5 5 24 24 21 21 24 24 34 34 23 23 34 34 13 13 16 16 12 12 16 16 12 12 13 13 3 3 11 11 8 8 11 11 2 2 2 26 26 26 27 27 27 11 11 28 28 12 12 31 31 16 16 32 32 3 3 9 9 1 1 21 21 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 14 14 15 15 15 12 12 21 21 7 17 17 17 8 25 25 25 14 14 13 13 21 21 24 24 23 23 23 23 24 24 24 24 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 7 13 17 26 27 11 18 9 22 14 15 29 30 13 36 37 38 2 13 11 14 3 22 10 35 6 22 6 22 9 35 9 35 3 18 3 18 8 14 8 14 19 28 19 28 20 31 20 31 2 7 2 7 4 29 30 4 29 30 4 29 30 20 32 20 32 19 33 19 33 18 33 18 33 1 23 1 23 6 10 6 10 -12.7493 164.8103 40.6702 -81.2511 161.3049 -66.5195 113.9752 -46.1177 133.3023 -17.9616 46.826 -74.7746 167.7545 173.4951 -64.1255 58.1646 177.1353 -0.9491 -178.4518 -0.4316 -179.3525 176.0755 -3.3235 1.6056 -178.863 -176.6644 1.4765 0.1129 178.2538 -0.8697 179.5849 -177.5283 2.9263 -5.0142 174.48 179.3317 -1.1741 -73.7589 105.1121 101.7984 -79.3306 1.1679 -179.4563 -174.4815 4.8943 179.4648 -0.8877 -0.0295 179.618 -7.4527 170.3738 173.5845 -8.589 -57.7709 64.073 -175.5516 63.2246 -174.9315 -54.5561 -175.4614 -53.6174 66.758 0.0305 179.6574 -179.3398 0.2871 1.2589 -179.7699 -178.3829 0.5883 -1.2633 179.7713 179.111 0.1456 0.3829 -175.1634 179.765 4.2188 -0.7721 -178.7797 174.9675 -3.0401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 653 A 628 A 1004 653 2405.3422831476 38 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= 628 RedAO= T EigKep= 1.09D-06 NBF= 628 NBsUse= 626 1.00D-06 EigRej= 6.70D-07 NBFU= 626 Berny optimization. local minimum Step number 35 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00378 0.00752 0.00868 0.01059 0.01209 0.01507 0.01883 0.01942 0.01991 0.02118 0.02159 0.02259 0.02271 0.02274 0.02276 0.02290 0.02317 0.02334 0.02379 0.02500 0.02567 0.02693 0.02802 0.03010 0.03271 0.04590 0.04757 0.05242 0.05373 0.05804 0.06616 0.08341 0.10291 0.10451 0.10760 0.10895 0.11551 0.11616 0.12809 0.15572 0.15804 0.15895 0.15993 0.16001 0.16004 0.16029 0.16042 0.16234 0.20607 0.20832 0.21942 0.22302 0.22597 0.23430 0.23914 0.24485 0.24608 0.24746 0.24794 0.25074 0.25383 0.25802 0.26180 0.27026 0.28197 0.29939 0.31735 0.34047 0.34301 0.34436 0.34603 0.34712 0.34799 0.34868 0.35091 0.35671 0.35760 0.35779 0.35817 0.35849 0.37255 0.37727 0.40003 0.41287 0.41812 0.42815 0.43161 0.43462 0.43869 0.45574 0.46033 0.47172 0.47751 0.48227 0.49117 0.51626 0.53000 0.53430 0.53939 0.55230 0.56898 0.60468 0.61654 0.69961 0.70778 0.78049 0.99346 1.25134 -3.02624878e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.53836 2.54189 2.72465 2.64793 2.55470 2.64828 2.71056 2.60913 2.70378 2.30666 2.43476 2.42692 2.56717 2.44758 2.67281 2.55853 1.91350 2.63944 2.81728 2.64182 2.62196 2.80159 2.85718 2.06333 2.05959 2.62768 2.04586 2.07122 2.06025 2.62995 2.04371 2.63539 2.04787 2.04810 2.58685 2.71450 2.05031 2.06570 2.06626 2.05968 2.00439 2.08320 2.00616 1.90852 2.05493 1.97527 2.03838 2.15781 2.01395 2.10571 2.11741 2.06122 2.10426 2.05692 2.09720 2.12649 2.18193 2.01747 2.08378 2.23398 2.02006 2.02895 1.89517 1.90353 1.85028 1.93942 1.95763 1.91494 2.10762 2.07441 2.10114 1.90924 1.90696 1.84447 1.93196 1.94907 1.91982 2.08049 2.07870 2.12394 2.09498 2.09091 2.09727 2.09543 2.08846 2.09929 2.08228 2.05561 2.14529 2.10896 2.04323 2.11855 2.12038 2.22676 1.93548 2.16196 2.08747 2.03374 1.93109 1.93235 1.83611 1.91705 1.92233 1.92368 -0.20070 2.91825 0.67934 -1.43647 2.78600 -1.78762 1.42961 -0.55754 2.58104 -0.36857 0.85909 -1.25834 2.95981 3.08363 -1.07310 1.05654 3.13445 0.01180 -3.10705 0.01681 -3.12022 3.06452 -0.07389 0.02175 -3.12619 -3.01735 0.09066 0.00996 3.11796 -0.03782 3.10995 -3.05938 0.08839 0.04581 3.11042 -3.06969 -0.00509 -2.04959 1.08728 1.06528 -2.08104 -0.00947 3.12758 -3.12518 0.01187 3.07691 -0.07588 0.01405 -3.13875 0.25772 -2.90377 -2.87958 0.24211 -1.00236 1.09989 -3.03791 1.09124 -3.08970 -0.94431 -3.04130 -0.93905 1.20634 0.01489 -3.13392 -3.12209 0.01229 -0.00849 3.13505 -3.13859 0.00496 -0.00573 3.13390 -3.14008 -0.00045 -0.02998 -2.99771 3.10848 0.14074 -0.00655 -3.11199 2.96746 -0.13798 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 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 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-0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00000 0.00002 0.00002 0.00002 0.00019 0.00017 -0.00009 -0.00012 0.00001 -0.00002 -0.00001 -0.00001 -0.00008 -0.00040 -0.00040 -0.00039 0.00001 -0.00002 -0.00006 -0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00010 0.00008 -0.00005 -0.00007 -0.00002 -0.00006 0.00013 0.00010 0.00002 0.00003 0.00000 0.00001 0.00012 0.00008 0.00014 0.00009 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00005 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00011 -0.00002 0.00008 -0.00003 -0.00001 -0.00012 -0.00010 2.53836 2.54189 2.72465 2.64794 2.55472 2.64827 2.71056 2.60913 2.70378 2.30667 2.43476 2.42692 2.56716 2.44758 2.67281 2.55853 1.91350 2.63944 2.81728 2.64182 2.62196 2.80159 2.85718 2.06333 2.05960 2.62768 2.04586 2.07121 2.06025 2.62995 2.04371 2.63539 2.04787 2.04810 2.58685 2.71450 2.05031 2.06570 2.06625 2.05968 2.00439 2.08315 2.00616 1.90852 2.05494 1.97527 2.03838 2.15781 2.01394 2.10570 2.11741 2.06122 2.10426 2.05693 2.09719 2.12650 2.18192 2.01747 2.08378 2.23398 2.02006 2.02894 1.89518 1.90354 1.85028 1.93942 1.95763 1.91493 2.10762 2.07442 2.10114 1.90923 1.90696 1.84447 1.93195 1.94908 1.91983 2.08048 2.07870 2.12395 2.09499 2.09090 2.09727 2.09543 2.08847 2.09928 2.08228 2.05560 2.14530 2.10896 2.04323 2.11853 2.12038 2.22676 1.93548 2.16196 2.08747 2.03375 1.93109 1.93235 1.83611 1.91705 1.92232 1.92369 -0.20073 2.91824 0.67936 -1.43645 2.78602 -1.78744 1.42979 -0.55763 2.58092 -0.36856 0.85907 -1.25835 2.95980 3.08355 -1.07350 1.05614 3.13405 0.01181 -3.10706 0.01675 -3.12024 3.06448 -0.07391 0.02174 -3.12617 -3.01725 0.09073 0.00991 3.11789 -0.03784 3.10989 -3.05924 0.08849 0.04583 3.11044 -3.06969 -0.00508 -2.04947 1.08736 1.06541 -2.08094 -0.00947 3.12758 -3.12519 0.01185 3.07690 -0.07588 0.01403 -3.13876 0.25768 -2.90379 -2.87959 0.24213 -1.00235 1.09988 -3.03791 1.09125 -3.08970 -0.94430 -3.04130 -0.93907 1.20633 0.01488 -3.13393 -3.12210 0.01228 -0.00849 3.13505 -3.13858 0.00495 -0.00572 3.13392 -3.14008 -0.00044 -0.02997 -2.99761 3.10846 0.14082 -0.00658 -3.11200 2.96734 -0.13809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001284 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.204738e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 15 15 15 16 16 17 17 18 18 19 19 20 21 22 24 25 25 25 22 14 15 12 21 7 17 8 25 23 14 13 21 24 23 24 34 12 13 16 18 14 17 26 27 19 28 29 30 20 31 20 32 33 22 23 35 36 37 38 1.3432 1.3451 1.4418 1.4012 1.3519 1.4014 1.4344 1.3807 1.4308 1.2206 1.2884 1.2843 1.3585 1.2952 1.4144 1.3539 1.0126 1.3967 1.4908 1.398 1.3875 1.4825 1.512 1.0919 1.0899 1.3905 1.0826 1.096 1.0902 1.3917 1.0815 1.3946 1.0837 1.0838 1.3689 1.4365 1.085 1.0931 1.0934 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 12 7 8 4 5 21 23 23 24 12 12 13 3 3 11 8 8 11 2 2 7 2 2 2 17 17 26 11 11 19 4 4 4 15 15 29 12 12 20 16 16 20 18 18 19 3 3 9 1 1 21 6 6 10 9 9 10 5 5 5 36 36 37 2 3 4 5 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 15 21 17 25 14 13 24 24 34 34 13 16 16 11 18 18 11 14 14 7 13 13 17 26 27 26 27 27 19 28 28 15 29 30 29 30 30 20 31 31 20 32 32 19 33 33 9 22 22 21 23 23 10 22 22 10 35 35 36 37 38 37 38 38 114.8433 119.3585 114.9443 109.3502 117.7388 113.1746 116.7907 123.6335 115.3908 120.6484 121.3188 118.0992 120.565 117.8529 120.1608 121.8387 125.0153 115.5923 119.3919 127.9974 115.7407 116.2502 108.5854 109.0643 106.0132 111.1208 112.1638 109.718 120.7578 118.8552 120.3865 109.3911 109.2609 105.6805 110.6933 111.6734 109.9978 119.2033 119.1009 121.6926 120.0337 119.8001 120.1649 120.0595 119.6602 120.2802 119.3061 117.7775 122.9162 120.8344 117.0685 121.3838 121.4888 127.5841 110.8946 123.871 119.6032 116.5248 110.6432 110.7156 105.2013 109.839 110.1415 110.2189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 21 21 12 12 17 7 7 7 25 8 8 8 4 4 5 5 24 24 21 21 24 24 34 34 23 23 34 34 13 13 16 16 12 12 16 16 12 12 13 13 3 3 11 11 8 8 11 11 2 2 2 26 26 26 27 27 27 11 11 28 28 12 12 31 31 16 16 32 32 3 3 9 9 1 1 21 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 14 14 15 15 15 12 12 21 21 7 17 17 17 8 25 25 25 14 14 13 13 21 21 24 24 23 23 23 23 24 24 24 24 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 7 13 17 26 27 11 18 9 22 14 15 29 30 13 36 37 38 2 13 11 14 3 22 10 35 6 22 6 22 9 35 9 35 3 18 3 18 8 14 8 14 19 28 19 28 20 31 20 31 2 7 2 7 4 29 30 4 29 30 4 29 30 20 32 20 32 19 33 19 33 18 33 18 33 1 23 1 23 6 10 6 -11.4993 167.2032 38.9233 -82.3034 159.6259 -102.4232 81.9108 -31.9444 147.8825 -21.1175 49.2225 -72.0977 169.5848 176.6791 -61.484 60.5353 179.5905 0.6761 -178.0207 0.9631 -178.7754 175.5841 -4.2336 1.2463 -179.1177 -172.8814 5.1942 0.5707 178.6462 -2.1669 178.1867 -175.2894 5.0642 2.6247 178.2137 -175.8805 -0.2916 -117.4327 62.2967 61.036 -119.2347 -0.5425 179.1971 -179.0595 0.68 176.2939 -4.3479 0.8048 -179.8369 14.7664 -166.3737 -164.9879 13.872 -57.4307 63.0189 -174.0593 62.5234 -177.0269 -54.1051 -174.2535 -53.8038 69.118 0.853 -179.5603 -178.8826 0.7042 -0.4867 179.625 -179.8277 0.2839 -0.3281 179.5595 -179.9134 -0.0257 -1.7174 -171.7563 178.1028 8.0639 -0.3751 -178.3041 170.0231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0452606295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.18270319999976 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0.3402161 0.2089879 0.1599613 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= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 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= 628 RedAO= T EigKep= 1.13D-06 NBF= 628 NBsUse= 626 1.00D-06 EigRej= 9.91D-07 NBFU= 626 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= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 2.35471143e-01 -8.03056396e-03 -1.30845569e+00 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 9 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000361890 0.009649095 -0.000756377 0.002014111 0.010786353 -0.004637817 0.001443496 0.011691652 0.007930135 0.008384412 -0.015792553 -0.000652893 -0.014820579 0.003564267 0.009935425 0.014433657 0.005998183 -0.006023220 -0.013768842 -0.005570452 0.011775325 0.014151416 0.002920491 -0.009804755 -0.010288868 -0.001845934 0.003353311 0.004511621 -0.006404672 -0.001081622 -0.000055779 0.001568405 -0.001129297 -0.008404039 -0.003229893 -0.002162873 -0.000422144 -0.011349786 -0.001911509 -0.006525378 0.007620054 0.002435992 0.011290876 -0.002303512 -0.004007507 -0.001115385 -0.000618708 -0.005506559 0.007679616 0.001315828 -0.011266496 -0.001165460 0.000791658 0.005232046 -0.003972055 -0.001610919 -0.002698940 -0.004078033 -0.002233434 0.003022921 0.001698709 -0.001397472 0.001267699 0.005530912 -0.002357991 0.000701135 -0.008223383 0.002446296 0.003169039 0.001941750 -0.011302872 0.000405953 0.000957105 0.013505562 0.001199511 -0.000890347 -0.000255741 0.001944187 -0.000588257 0.000890030 -0.000731394 0.000230437 0.000358205 -0.001261090 -0.002174265 0.000288264 0.001088466 0.000402149 -0.000811477 0.000809591 0.001367276 0.000322687 0.000831032 -0.001243260 -0.000583603 -0.000806285 -0.001165240 -0.000618821 0.000861168 0.002624155 -0.000469288 -0.001033354 0.000208242 -0.001742708 -0.000277087 0.001579622 -0.001683167 0.000951614 -0.000150516 -0.001265029 -0.002150329 -0.001759623 -0.000268997 0.000984854 0.015792553 0.005535937 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1274.63430807976 -1274.63431098435 -0.000002904595 -1274.63431087579 0.000000108568 -1274.63431104480 -0.000000169012 -1274.63431104801 -0.000000003208 -1274.63431104985 -0.000000001847 -1274.63431104995 -0.000000000099 -1274.63431104994 0.000000000009 -1274.63431104994 0.000000000002 -1274.63431104994 -0.000000000001 -1274.63431105 10 1.269982249215e+03 -7.712629810848e+03 2.804036244390e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323755792 LenY= 11323328730 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) PT143156.100S Wed May 4 13:51:25 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 F O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.126553 0.071825 0.042910 0.339482 0.302556 -0.293143 -0.528699 -0.229327 0.042487 -0.209348 1.377999 -1.061032 -0.032926 -0.929311 -0.152837 -0.078918 -0.194769 0.210243 -0.143065 -0.158957 -0.157703 -0.005706 -0.062974 0.105915 -0.228952 0.199668 0.161064 0.115505 0.157173 0.165706 0.123981 0.125102 0.128727 0.311932 0.141714 0.158897 0.153773 0.157561 -0.00000 -24.70196 -19.18366 -19.17973 -19.17765 -19.17547 -19.10598 -14.39749 -14.37579 -14.36286 -14.33759 -10.29984 -10.29930 -10.28772 -10.28104 -10.26900 -10.24933 -10.24093 -10.23948 -10.23527 -10.22054 -10.20165 -10.18710 -10.18694 -10.18501 -10.18293 -1.24280 -1.12551 -1.11221 -1.10722 -1.07368 -1.06640 -1.01305 -0.92953 -0.91287 -0.87602 -0.86703 -0.81230 -0.77505 -0.76160 -0.76070 -0.72538 -0.70009 -0.68859 -0.68302 -0.64476 -0.62283 -0.60442 -0.60010 -0.58748 -0.56775 -0.56129 -0.55390 -0.53927 -0.53097 -0.52458 -0.51193 -0.49542 -0.49398 -0.48809 -0.47618 -0.47175 -0.46892 -0.46207 -0.45353 -0.44729 -0.44543 -0.43857 -0.43084 -0.42035 -0.41609 -0.41013 -0.40190 -0.39784 -0.38531 -0.38043 -0.37260 -0.36869 -0.35825 -0.35654 -0.33648 -0.31748 -0.30897 -0.29392 -0.28908 -0.28667 -0.28327 -0.26202 -0.25884 -0.24542 -0.23865 -0.06085 -0.05372 -0.02439 -0.02301 -0.01658 -0.01280 0.00361 0.00570 0.01533 0.01912 0.02437 0.02467 0.03048 0.03489 0.04019 0.04283 0.04805 0.04969 0.05706 0.05870 0.06116 0.06308 0.07281 0.07528 0.07780 0.07916 0.08298 0.08772 0.09636 0.09898 0.10017 0.10386 0.11217 0.11590 0.11756 0.11930 0.12043 0.12114 0.12543 0.13018 0.13288 0.13569 0.14024 0.14468 0.14650 0.14943 0.15088 0.15795 0.15870 0.16057 0.16205 0.16761 0.16951 0.17365 0.17474 0.17863 0.18067 0.18394 0.18660 0.19269 0.19414 0.19622 0.19852 0.20142 0.20325 0.20782 0.21054 0.21185 0.21527 0.21938 0.22092 0.22265 0.22801 0.22936 0.23347 0.23398 0.23996 0.24304 0.24579 0.24909 0.25043 0.25515 0.26248 0.26337 0.26869 0.26903 0.27286 0.27564 0.28139 0.28237 0.28375 0.28697 0.29319 0.29327 0.29637 0.30165 0.30792 0.31066 0.31214 0.31363 0.31738 0.32164 0.32427 0.32677 0.33048 0.33606 0.34079 0.34320 0.34845 0.34939 0.35508 0.35932 0.36219 0.36282 0.37091 0.37442 0.37689 0.38176 0.38379 0.39484 0.39693 0.40144 0.40944 0.41728 0.42391 0.42508 0.42588 0.43206 0.43715 0.44173 0.45043 0.45372 0.45538 0.46560 0.46782 0.47071 0.48445 0.49488 0.50511 0.51408 0.51652 0.52431 0.52734 0.52926 0.53401 0.54274 0.54894 0.55041 0.55557 0.55740 0.56173 0.57014 0.57199 0.57612 0.58557 0.59061 0.59801 0.60408 0.60764 0.61389 0.62713 0.63443 0.64281 0.64663 0.64796 0.65860 0.66510 0.67326 0.68201 0.68437 0.69333 0.69623 0.69761 0.70747 0.71109 0.71549 0.72076 0.72421 0.72950 0.73582 0.73896 0.74684 0.75310 0.75754 0.75947 0.76974 0.77362 0.78448 0.78972 0.80030 0.80571 0.81615 0.82146 0.82884 0.83568 0.84093 0.84438 0.85323 0.86130 0.87220 0.88522 0.88782 0.89416 0.90255 0.91045 0.91681 0.93244 0.93575 0.94303 0.95725 0.95924 0.96091 0.97599 0.97644 0.98958 0.99901 1.00750 1.01650 1.02548 1.02942 1.04077 1.04808 1.04833 1.06000 1.06326 1.07078 1.07691 1.08144 1.08652 1.09495 1.10966 1.12120 1.13052 1.14081 1.14673 1.15820 1.16151 1.17305 1.17474 1.18369 1.18832 1.19309 1.20347 1.20446 1.21888 1.22963 1.24136 1.24786 1.25692 1.27697 1.28850 1.29278 1.29788 1.30757 1.32651 1.33891 1.34523 1.36585 1.38330 1.39284 1.40277 1.41635 1.43333 1.43662 1.43777 1.44630 1.47363 1.47529 1.48664 1.49322 1.49491 1.52154 1.53086 1.53248 1.53993 1.54689 1.55727 1.55877 1.56243 1.57198 1.57683 1.57952 1.58500 1.58547 1.59244 1.60408 1.61402 1.62464 1.63014 1.63719 1.64185 1.65459 1.65763 1.66887 1.67397 1.68337 1.68768 1.69795 1.70333 1.71112 1.72397 1.72893 1.74070 1.74134 1.74404 1.75160 1.76240 1.76487 1.77719 1.78337 1.79322 1.80369 1.82921 1.84015 1.85218 1.85690 1.87175 1.87421 1.88561 1.90270 1.90719 1.91751 1.92546 1.93386 1.94060 1.94877 1.95105 1.96721 1.96856 1.97396 1.98852 1.99590 2.00665 2.01614 2.02207 2.03792 2.05918 2.06254 2.07274 2.08640 2.09178 2.10004 2.11672 2.13889 2.14983 2.16187 2.17360 2.18666 2.20086 2.22904 2.23413 2.23793 2.25200 2.26365 2.28577 2.28782 2.29813 2.32326 2.33386 2.34755 2.36973 2.38412 2.39992 2.42059 2.42502 2.43225 2.43777 2.45503 2.48374 2.48811 2.49587 2.50717 2.51296 2.52173 2.53454 2.56948 2.58537 2.60333 2.61039 2.61602 2.62946 2.63614 2.64448 2.68147 2.68615 2.70120 2.70577 2.72493 2.73918 2.74797 2.76015 2.77111 2.77333 2.78086 2.78749 2.79331 2.80269 2.81460 2.82296 2.82532 2.83339 2.84840 2.85360 2.86702 2.87588 2.87718 2.87951 2.90003 2.90970 2.91960 2.92840 2.93817 2.94511 2.97004 2.98035 2.99840 3.00756 3.01960 3.03112 3.03525 3.06127 3.06676 3.09292 3.11806 3.12344 3.13297 3.14013 3.15035 3.16565 3.17763 3.19492 3.21318 3.22477 3.24275 3.25987 3.31390 3.33543 3.35324 3.35881 3.36604 3.37399 3.37954 3.39856 3.40318 3.41931 3.43053 3.45771 3.52351 3.53245 3.55070 3.58508 3.62139 3.63555 3.65614 3.67340 3.74819 3.75518 3.78324 3.79779 3.80606 3.82226 3.83403 3.85071 3.85748 3.89278 3.89856 3.95272 3.96571 4.00365 4.01281 4.02745 4.03288 4.04054 4.04784 4.08670 4.09717 4.12632 4.13030 4.18029 4.19294 4.24140 4.28734 4.33108 4.39260 4.39686 4.49666 4.68770 4.76297 4.77768 4.81111 4.84868 4.92319 5.04045 5.08073 5.08707 5.16472 5.20222 5.22220 5.30761 5.39629 5.47326 5.47581 5.49857 5.67623 5.78912 5.80899 5.83722 5.91340 6.42393 6.48207 6.80828 23.60508 23.66516 23.82838 23.88271 23.89075 23.90575 23.91726 23.92087 23.93909 23.95392 23.98720 24.05057 24.08260 24.09577 24.19057 35.57458 35.58215 35.61918 35.68636 49.91978 49.93878 49.96123 49.98135 50.05591 66.84135 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 F O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.117513 0.047125 0.059394 0.328796 0.223382 -0.304926 -0.414214 -0.391606 0.042211 -0.197347 0.238391 0.552633 0.149999 -0.654132 -0.242775 -0.916757 -0.002295 0.499432 -0.231392 -0.280083 -0.370752 0.147383 -0.281995 0.215829 -0.239550 0.214387 0.165507 0.129881 0.159928 0.166182 0.130799 0.127943 0.130953 0.312831 0.140799 0.153050 0.152581 0.155923 -0.00000 -1.03593199e-01 -5.68427181e-01 -1.07649359e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2633 -1.4448 -2.7362 3.1054 -128.1207 -124.3045 -145.5377 -9.9077 -10.7805 -2.5672 4.5336 8.3498 -12.8834 -9.9077 -10.7805 -2.5672 -38.3662 17.4322 12.7720 23.8774 -26.1642 -47.2074 -3.2521 18.2716 -10.3947 -20.9111 -5083.7486 -2824.4053 -1040.2655 -378.9464 -225.5227 33.3186 4.4204 -27.1728 -11.3833 -1127.3789 -1007.5131 -641.3067 80.1152 -74.8443 -33.8250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1274.634311 3.957E-9 2.596E-6 -6.9797597,6.3614366,0.6183231,-8.3674824,-4.2481252,-7.7538106 C01 [X(C15H13F1N4O5)] -0.6355727 -0.9871583 -0.3380018 0.000001390 0.000001713 -0.000000407 -0.000000448 0.000001664 -0.000003871 0.000001442 0.000001412 -0.000000136 -0.000008880 0.000000787 0.000005528 0.000004099 -0.000000278 0.000002978 -0.000001392 0.000001339 -0.000000685 0.000007671 -0.000002030 -0.000001257 -0.000002128 -0.000002694 -0.000001753 -0.000000125 0.000002022 -0.000002793 0.000002978 0.000001096 0.000003502 0.000006825 0.000004942 -0.000000717 -0.000003573 0.000000352 0.000002576 -0.000007392 0.000000394 -0.000001150 0.000003892 -0.000002784 0.000004044 -0.000003492 -0.000002724 -0.000000344 -0.000005829 -0.000002896 0.000000237 0.000005407 0.000001219 -0.000002867 -0.000003738 -0.000002697 -0.000000544 0.000001316 0.000002069 -0.000005365 0.000004764 0.000000208 0.000004085 0.000001085 -0.000005128 0.000001501 -0.000004030 0.000000478 0.000000928 0.000002481 -0.000000523 -0.000002231 -0.000001504 0.000000977 0.000000602 -0.000001365 -0.000000284 -0.000002911 0.000000874 -0.000000030 0.000001116 0.000002257 0.000001255 0.000001448 -0.000000199 -0.000000165 -0.000000303 0.000000231 0.000000639 0.000000806 -0.000001171 -0.000001149 -0.000000759 0.000000873 0.000000617 0.000000035 -0.000000003 0.000000097 0.000000243 -0.000000869 0.000000080 -0.000000883 -0.000001274 -0.000000484 -0.000001090 -0.000000629 -0.000000090 0.000000248 -0.000000812 0.000000800 0.000001314 0.000002029 -0.000000273 0.000000421 -0.000000762 0.000000070 -0.000001545 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3277,.8507,1.013;1.1741,1.0711,-2.0584;-.2227,.2128,1.5733;1.3427,-1.6764,-1.7099;-2.2155,2.9052,-.9462;4.1405,-1.2484,.6173;.2105,-.9559,-1.3062;-1.1022,2.2586,-1.445;.3104,-2.0575,1.7536;2.5053,-2.7185,1.2945;-1.9373,.3761,-.093;-1.5379,-.0583,1.1729;-.9831,1.0538,-1.0166;.2111,.3183,-1.497;2.4333,.3967,-2.2542;-3.272,.1866,-.4634;2.1563,-1.0231,-2.6941;-2.4257,-.6573,2.0551;-4.17,-.4275,.4026;-3.7477,-.8467,1.6639;.6995,-.7749,1.5324;1.9956,-.4267,1.2627;3.0042,-1.4222,1.0278;1.2152,-2.974,1.6162;-2.2263,4.2581,-1.4117;2.9973,.416,-1.3195;2.9646,.967,-3.016;-3.5979,.5305,-1.4368;1.6363,-1.0351,-3.6589;3.0722,-1.6111,-2.7568;-2.0693,-.9745,3.0256;-5.1994,-.5729,.0967;-4.446,-1.3194,2.3448;3.1561,-3.4766,1.1299;.9507,-4.0152,1.768;-1.3426,4.7948,-1.0569;-2.2668,4.291,-2.5039;-3.1285,4.6989,-.9879; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization fluoxastrobin_E CONF21 gas EM64L-G16RevC.01 108 C1[X(C15H13FN4O5)] 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 0 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3277,.8507,1.013;1.1741,1.0711,-2.0584;-.2227,.2128,1.5733;1.3427,-1.6764,-1.7099;-2.2155,2.9052,-.9462;4.1405,-1.2484,.6173;.2105,-.9559,-1.3062;-1.1022,2.2586,-1.445;.3104,-2.0575,1.7536;2.5053,-2.7185,1.2945;-1.9373,.3761,-.093;-1.5379,-.0583,1.1729;-.9831,1.0538,-1.0166;.2111,.3183,-1.497;2.4333,.3967,-2.2542;-3.272,.1866,-.4634;2.1563,-1.0231,-2.6941;-2.4257,-.6573,2.0551;-4.17,-.4275,.4026;-3.7477,-.8467,1.6639;.6995,-.7749,1.5324;1.9956,-.4267,1.2627;3.0042,-1.4222,1.0278;1.2152,-2.974,1.6162;-2.2263,4.2581,-1.4117;2.9973,.416,-1.3195;2.9646,.967,-3.016;-3.5979,.5305,-1.4368;1.6363,-1.0351,-3.6589;3.0722,-1.6111,-2.7568;-2.0693,-.9745,3.0256;-5.1994,-.5729,.0967;-4.446,-1.3194,2.3448;3.1561,-3.4766,1.1299;.9507,-4.0152,1.768;-1.3426,4.7948,-1.0569;-2.2668,4.291,-2.5039;-3.1285,4.6989,-.9879; Optimization fluoxastrobin_E CONF21 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 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/gaussian_results/C3/fluoxastrobin_E/gas/CONF21/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 15 15 15 16 16 17 17 18 18 19 19 20 21 22 24 25 25 25 22 14 15 12 21 7 17 8 25 23 14 13 21 24 23 24 34 12 13 16 18 14 17 26 27 19 28 29 30 20 31 20 32 33 22 23 35 36 37 38 1.3432 1.3451 1.4418 1.4012 1.3519 1.4014 1.4344 1.3807 1.4308 1.2206 1.2884 1.2843 1.3585 1.2952 1.4144 1.3539 1.0126 1.3967 1.4908 1.398 1.3875 1.4825 1.512 1.0919 1.0899 1.3905 1.0826 1.096 1.0902 1.3917 1.0815 1.3946 1.0837 1.0838 1.3689 1.4365 1.085 1.0931 1.0934 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 12 7 8 4 5 21 23 23 24 12 12 13 3 3 11 8 8 11 2 2 7 2 2 2 17 17 26 11 11 19 4 4 4 15 15 29 12 12 20 16 16 20 18 18 19 3 3 9 1 1 21 6 6 10 9 9 10 5 5 5 36 36 37 2 3 4 5 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 15 21 17 25 14 13 24 24 34 34 13 16 16 11 18 18 11 14 14 7 13 13 17 26 27 26 27 27 19 28 28 15 29 30 29 30 30 20 31 31 20 32 32 19 33 33 9 22 22 21 23 23 10 22 22 10 35 35 36 37 38 37 38 38 114.8433 119.3585 114.9443 109.3502 117.7388 113.1746 116.7907 123.6335 115.3908 120.6484 121.3188 118.0992 120.565 117.8529 120.1608 121.8387 125.0153 115.5923 119.3919 127.9974 115.7407 116.2502 108.5854 109.0643 106.0132 111.1208 112.1638 109.718 120.7578 118.8552 120.3865 109.3911 109.2609 105.6805 110.6933 111.6734 109.9978 119.2033 119.1009 121.6926 120.0337 119.8001 120.1649 120.0595 119.6602 120.2802 119.3061 117.7775 122.9162 120.8344 117.0685 121.3838 121.4888 127.5841 110.8946 123.871 119.6032 116.5248 110.6432 110.7156 105.2013 109.839 110.1415 110.2189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 14 14 14 21 21 12 12 17 7 7 7 25 8 8 8 4 4 5 5 24 24 21 21 24 24 34 34 23 23 34 34 13 13 16 16 12 12 16 16 12 12 13 13 3 3 11 11 8 8 11 11 2 2 2 26 26 26 27 27 27 11 11 28 28 12 12 31 31 16 16 32 32 3 3 9 9 1 1 21 21 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 14 14 15 15 15 12 12 21 21 7 17 17 17 8 25 25 25 14 14 13 13 21 21 24 24 23 23 23 23 24 24 24 24 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 7 13 17 26 27 11 18 9 22 14 15 29 30 13 36 37 38 2 13 11 14 3 22 10 35 6 22 6 22 9 35 9 35 3 18 3 18 8 14 8 14 19 28 19 28 20 31 20 31 2 7 2 7 4 29 30 4 29 30 4 29 30 20 32 20 32 19 33 19 33 18 33 18 33 1 23 1 23 6 10 6 10 -11.4993 167.2032 38.9233 -82.3034 159.6259 -102.4232 81.9108 -31.9444 147.8825 -21.1175 49.2225 -72.0977 169.5848 176.6791 -61.484 60.5353 179.5905 0.6761 -178.0207 0.9631 -178.7754 175.5841 -4.2336 1.2463 -179.1177 -172.8814 5.1942 0.5707 178.6462 -2.1669 178.1867 -175.2894 5.0642 2.6247 178.2137 -175.8805 -0.2916 -117.4327 62.2967 61.036 -119.2347 -0.5425 179.1971 -179.0595 0.68 176.2939 -4.3479 0.8048 -179.8369 14.7664 -166.3737 -164.9879 13.872 -57.4307 63.0189 -174.0593 62.5234 -177.0269 -54.1051 -174.2535 -53.8038 69.118 0.853 -179.5603 -178.8826 0.7042 -0.4867 179.625 -179.8277 0.2839 -0.3281 179.5595 -179.9134 -0.0257 -1.7174 -171.7563 178.1028 8.0639 -0.3751 -178.3041 170.0231 -7.906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00253 0.00334 0.00566 0.00696 0.00860 0.01130 0.01185 0.01429 0.01581 0.01686 0.01750 0.01942 0.02084 0.02091 0.02170 0.02367 0.02451 0.02472 0.02708 0.02787 0.02886 0.02990 0.03810 0.03853 0.04080 0.04431 0.04546 0.04633 0.05137 0.05596 0.06818 0.07653 0.08246 0.08439 0.08463 0.08559 0.09643 0.10242 0.10923 0.10992 0.11311 0.11436 0.12195 0.12354 0.12972 0.13239 0.15678 0.17236 0.17659 0.18201 0.18479 0.18836 0.19083 0.19342 0.19497 0.20156 0.20548 0.20857 0.20987 0.21757 0.22100 0.23127 0.23585 0.25131 0.25890 0.26296 0.26715 0.27586 0.28347 0.29060 0.30349 0.30812 0.32328 0.32584 0.33056 0.33111 0.33727 0.34026 0.34238 0.34296 0.34442 0.34689 0.34999 0.35561 0.35640 0.35752 0.36099 0.36391 0.37001 0.38610 0.39989 0.40701 0.41324 0.41832 0.42551 0.45151 0.45719 0.45964 0.46735 0.47492 0.50487 0.51315 0.54782 0.59322 0.60812 0.71444 0.79325 1.10350 Angle between quadratic step and forces= 74.21 degrees. 1 2 0.00035515 0.00000016 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.53836 2.54189 2.72465 2.64793 2.55470 2.64828 2.71056 2.60913 2.70378 2.30666 2.43476 2.42692 2.56717 2.44758 2.67281 2.55853 1.91350 2.63944 2.81728 2.64182 2.62196 2.80159 2.85718 2.06333 2.05959 2.62768 2.04586 2.07122 2.06025 2.62995 2.04371 2.63539 2.04787 2.04810 2.58685 2.71450 2.05031 2.06570 2.06626 2.05968 2.00439 2.08320 2.00616 1.90852 2.05493 1.97527 2.03838 2.15781 2.01395 2.10571 2.11741 2.06122 2.10426 2.05692 2.09720 2.12649 2.18193 2.01747 2.08378 2.23398 2.02006 2.02895 1.89517 1.90353 1.85028 1.93942 1.95763 1.91494 2.10762 2.07441 2.10114 1.90924 1.90696 1.84447 1.93196 1.94907 1.91982 2.08049 2.07870 2.12394 2.09498 2.09091 2.09727 2.09543 2.08846 2.09929 2.08228 2.05561 2.14529 2.10896 2.04323 2.11855 2.12038 2.22676 1.93548 2.16196 2.08747 2.03374 1.93109 1.93235 1.83611 1.91705 1.92233 1.92368 -0.20070 2.91825 0.67934 -1.43647 2.78600 -1.78762 1.42961 -0.55754 2.58104 -0.36857 0.85909 -1.25834 2.95981 3.08363 -1.07310 1.05654 3.13445 0.01180 -3.10705 0.01681 -3.12022 3.06452 -0.07389 0.02175 -3.12619 -3.01735 0.09066 0.00996 3.11796 -0.03782 3.10995 -3.05938 0.08839 0.04581 3.11042 -3.06969 -0.00509 -2.04959 1.08728 1.06528 -2.08104 -0.00947 3.12758 -3.12518 0.01187 3.07691 -0.07588 0.01405 -3.13875 0.25772 -2.90377 -2.87958 0.24211 -1.00236 1.09989 -3.03791 1.09124 -3.08970 -0.94431 -3.04130 -0.93905 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8.896102 9.193616 1.089933 7.481887 7.427381 4.218698 7.919421 9.021881 7.029801 5.766967 7.004524 10.527098 10.008577 1.789798 1.790886 0.000000 C15H13FN4O5 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 0 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6222,.6744,2.0275;.2052,2.5515,-.2707;-.2218,-1.1132,1.2341;1.7268,.8169,-1.8117;-3.5167,1.4243,.7125;4.1783,.5024,.8935;.4342,.478,-1.3894;-2.2861,1.8659,.2687;1.3661,-2.3109,.0032;3.5456,-1.4721,-.104;-1.9559,-.5071,-.3049;-1.2702,-1.5052,.3912;-1.5521,.9245,-.2049;-.2061,1.3351,-.6714;1.6064,2.8173,-.4823;-3.0581,-.8824,-1.0787;2.0145,2.2221,-1.8109;-1.6591,-2.8359,.3347;-3.45,-2.2141,-1.1592;-2.7524,-3.1912,-.4496;1.0556,-1.2712,.8205;1.9825,-.36,1.2499;3.319,-.3477,.7237;2.584,-2.366,-.4343;-4.2329,2.5194,1.2912;2.1801,2.3803,.3374;1.7122,3.902,-.4679;-3.6065,-.1169,-1.6128;1.4724,2.7026,-2.6335;3.0893,2.3029,-1.9752;-1.0976,-3.5721,.8937;-4.3025,-2.4887,-1.7694;-3.0588,-4.2294,-.5038;4.4632,-1.5201,-.5295;2.8778,-3.1694,-1.1017;-3.6927,2.921,2.1525;-4.394,3.3096,.5528;-5.1876,2.1005,1.609; 0.3402161 0.2089879 0.1599613 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= 628 RedAO= T EigKep= 1.13D-06 NBF= 628 NBsUse= 626 1.00D-06 EigRej= 9.91D-07 NBFU= 626 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= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1274.63431105013 -1274.63431104990 0.000000000233 -1274.63431105 2 1.269982249156e+03 -7.712629809581e+03 2.804036243182e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323755792 LenY= 11323328730 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11759 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= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.28% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.82D-14 1.00D-09 XBig12= 3.09D+02 6.54D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.82D-14 1.00D-09 XBig12= 1.15D+02 1.43D+00. 114 vectors produced by pass 2 Test12= 4.82D-14 1.00D-09 XBig12= 1.41D+00 8.69D-02. 114 vectors produced by pass 3 Test12= 4.82D-14 1.00D-09 XBig12= 1.27D-02 8.12D-03. 114 vectors produced by pass 4 Test12= 4.82D-14 1.00D-09 XBig12= 4.31D-05 5.57D-04. 112 vectors produced by pass 5 Test12= 4.82D-14 1.00D-09 XBig12= 7.49D-08 2.06D-05. 60 vectors produced by pass 6 Test12= 4.82D-14 1.00D-09 XBig12= 1.07D-10 8.10D-07. 3 vectors produced by pass 7 Test12= 4.82D-14 1.00D-09 XBig12= 1.64D-13 3.43D-08. 2 vectors produced by pass 8 Test12= 4.82D-14 1.00D-09 XBig12= 2.55D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 747 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.423 12.118 235.268 -6.501 18.280 162.006 409.406 14.812 374.625 -10.871 44.970 273.616 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41005.800S Wed May 4 15:16:57 2022 -24.70196 -19.18366 -19.17973 -19.17765 -19.17547 -19.10598 -14.39749 -14.37579 -14.36286 -14.33759 -10.29984 -10.29930 -10.28772 -10.28104 -10.26900 -10.24933 -10.24093 -10.23948 -10.23527 -10.22054 -10.20165 -10.18710 -10.18694 -10.18501 -10.18293 -1.24280 -1.12551 -1.11221 -1.10722 -1.07368 -1.06640 -1.01305 -0.92953 -0.91287 -0.87602 -0.86703 -0.81230 -0.77505 -0.76160 -0.76070 -0.72538 -0.70009 -0.68859 -0.68302 -0.64476 -0.62283 -0.60442 -0.60010 -0.58748 -0.56775 -0.56129 -0.55390 -0.53927 -0.53097 -0.52458 -0.51193 -0.49542 -0.49398 -0.48809 -0.47618 -0.47175 -0.46892 -0.46207 -0.45353 -0.44729 -0.44543 -0.43857 -0.43084 -0.42035 -0.41609 -0.41013 -0.40190 -0.39784 -0.38531 -0.38043 -0.37260 -0.36869 -0.35825 -0.35654 -0.33648 -0.31748 -0.30897 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1.18832 1.19309 1.20347 1.20446 1.21888 1.22963 1.24136 1.24786 1.25692 1.27697 1.28850 1.29278 1.29788 1.30757 1.32651 1.33891 1.34523 1.36585 1.38330 1.39284 1.40277 1.41635 1.43333 1.43662 1.43777 1.44630 1.47363 1.47529 1.48664 1.49322 1.49491 1.52154 1.53086 1.53248 1.53993 1.54689 1.55727 1.55877 1.56243 1.57198 1.57683 1.57952 1.58500 1.58547 1.59244 1.60408 1.61402 1.62464 1.63014 1.63719 1.64185 1.65459 1.65763 1.66887 1.67397 1.68337 1.68768 1.69795 1.70333 1.71112 1.72397 1.72893 1.74070 1.74134 1.74404 1.75160 1.76240 1.76487 1.77719 1.78337 1.79322 1.80369 1.82921 1.84015 1.85218 1.85690 1.87175 1.87421 1.88561 1.90270 1.90719 1.91751 1.92546 1.93386 1.94060 1.94877 1.95105 1.96721 1.96856 1.97396 1.98852 1.99590 2.00665 2.01614 2.02207 2.03792 2.05918 2.06254 2.07274 2.08640 2.09178 2.10004 2.11672 2.13889 2.14983 2.16187 2.17360 2.18666 2.20086 2.22904 2.23413 2.23793 2.25200 2.26365 2.28577 2.28782 2.29813 2.32326 2.33386 2.34755 2.36973 2.38412 2.39992 2.42059 2.42502 2.43225 2.43777 2.45503 2.48374 2.48811 2.49587 2.50717 2.51296 2.52173 2.53454 2.56948 2.58537 2.60333 2.61039 2.61602 2.62946 2.63614 2.64448 2.68147 2.68615 2.70120 2.70577 2.72493 2.73918 2.74797 2.76015 2.77111 2.77333 2.78086 2.78749 2.79331 2.80269 2.81460 2.82296 2.82532 2.83339 2.84840 2.85360 2.86702 2.87588 2.87718 2.87951 2.90003 2.90970 2.91960 2.92840 2.93817 2.94511 2.97004 2.98035 2.99840 3.00756 3.01960 3.03112 3.03525 3.06127 3.06676 3.09292 3.11806 3.12344 3.13297 3.14013 3.15035 3.16565 3.17763 3.19492 3.21318 3.22477 3.24275 3.25987 3.31390 3.33543 3.35324 3.35881 3.36604 3.37399 3.37954 3.39856 3.40318 3.41931 3.43053 3.45771 3.52351 3.53245 3.55070 3.58508 3.62139 3.63555 3.65614 3.67340 3.74819 3.75518 3.78324 3.79779 3.80606 3.82226 3.83403 3.85071 3.85748 3.89278 3.89856 3.95272 3.96571 4.00365 4.01281 4.02745 4.03288 4.04054 4.04784 4.08670 4.09717 4.12632 4.13030 4.18029 4.19294 4.24140 4.28734 4.33108 4.39260 4.39686 4.49666 4.68770 4.76297 4.77768 4.81111 4.84868 4.92319 5.04045 5.08073 5.08707 5.16472 5.20222 5.22220 5.30761 5.39629 5.47326 5.47581 5.49857 5.67623 5.78912 5.80899 5.83722 5.91340 6.42393 6.48207 6.80828 23.60508 23.66516 23.82838 23.88271 23.89075 23.90575 23.91726 23.92087 23.93909 23.95392 23.98720 24.05057 24.08260 24.09577 24.19057 35.57458 35.58215 35.61918 35.68636 49.91978 49.93878 49.96123 49.98135 50.05591 66.84135 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 F O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.117513 0.047125 0.059394 0.328796 0.223382 -0.304926 -0.414214 -0.391606 0.042211 -0.197347 0.238391 0.552633 0.149999 -0.654132 -0.242775 -0.916757 -0.002295 0.499432 -0.231392 -0.280083 -0.370752 0.147383 -0.281995 0.215829 -0.239550 0.214387 0.165507 0.129881 0.159928 0.166182 0.130799 0.127943 0.130953 0.312831 0.140799 0.153050 0.152581 0.155923 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F O O O O O N N N N C C C C C C C C C C C C C C C -0.117513 0.047125 0.059394 0.328796 0.223382 -0.304926 -0.414214 -0.391606 0.042211 0.115484 0.238391 0.552633 0.149999 -0.654132 0.137119 -0.786876 0.323814 0.630230 -0.103449 -0.149130 -0.370752 0.147383 -0.281995 0.356627 0.222004 0.00000 -1.03593209e-01 -5.68427225e-01 -1.07649341e+00 2.81422698e+02 1.21180697e+01 2.35268413e+02 -6.50146188e+00 1.82804887e+01 1.62006125e+02 -3.2587 -0.0006 -0.0002 0.0007 2.1882 4.9456 23.1371 37.4382 49.0481 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1283 37.4367 49.0480 58.3936 74.6162 81.0046 86.9027 103.4212 114.3550 125.9582 153.7885 169.7399 175.7065 202.1747 220.0223 241.6607 275.3484 294.9410 307.5216 317.2449 338.6266 350.1690 370.1501 387.1851 424.5811 461.1524 490.9334 514.6649 530.1124 539.8137 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_E/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-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=1,6=200,9=1/99 Wavefunction fluoxastrobin_E CONF21 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 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 653 A 628 A 628 1004 653 90 90 2364.0225207849 38 38 38 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 -0.0455145915 0.000000 3.288334 0.000000 2.688000 3.984583 0.000000 3.843261 2.774682 4.098668 0.000000 5.357234 4.011221 4.191372 5.851067 0.000000 2.801564 4.619466 4.699644 3.664299 7.752108 0.000000 3.622803 2.367106 3.137645 1.401411 4.574187 4.385223 0.000000 4.448360 2.639638 3.750803 4.640267 1.380692 6.636086 3.475008 0.000000 3.616000 5.006595 2.339011 3.634169 6.188457 4.076265 3.253591 5.554737 0.000000 3.584657 5.232150 4.014003 3.385843 7.676708 2.300870 3.890487 6.729777 2.337797 0.000000 4.431573 3.745205 2.396466 4.193520 2.683576 6.331149 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1.089933 7.481887 7.427381 4.218698 7.919421 9.021881 7.029801 5.766967 7.004524 10.527098 10.008577 1.789798 1.790886 0.000000 C15H13FN4O5 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 0 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6222,.6744,2.0275;.2052,2.5515,-.2707;-.2218,-1.1132,1.2341;1.7268,.8169,-1.8117;-3.5167,1.4243,.7125;4.1783,.5024,.8935;.4342,.478,-1.3894;-2.2861,1.8659,.2687;1.3661,-2.3109,.0032;3.5456,-1.4721,-.104;-1.9559,-.5071,-.3049;-1.2702,-1.5052,.3912;-1.5521,.9245,-.2049;-.2061,1.3351,-.6714;1.6064,2.8173,-.4823;-3.0581,-.8824,-1.0787;2.0145,2.2221,-1.8109;-1.6591,-2.8359,.3347;-3.45,-2.2141,-1.1592;-2.7524,-3.1912,-.4496;1.0556,-1.2712,.8205;1.9825,-.36,1.2499;3.319,-.3477,.7237;2.584,-2.366,-.4343;-4.2329,2.5194,1.2912;2.1801,2.3803,.3374;1.7122,3.902,-.4679;-3.6065,-.1169,-1.6128;1.4724,2.7026,-2.6335;3.0893,2.3029,-1.9752;-1.0976,-3.5721,.8937;-4.3025,-2.4887,-1.7694;-3.0588,-4.2294,-.5038;4.4632,-1.5201,-.5295;2.8778,-3.1694,-1.1017;-3.6927,2.921,2.1525;-4.394,3.3096,.5528;-5.1876,2.1005,1.609; 0.3402161 0.2089879 0.1599613 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= 628 RedAO= T EigKep= 1.13D-06 NBF= 628 NBsUse= 626 1.00D-06 EigRej= 9.91D-07 NBFU= 626 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= 648 648 648 648 648 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1274.63431105001 -1274.63431105 1 1.269982248987e+03 -7.712629808935e+03 2.804036242705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323755792 LenY= 11323328730 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. PT277.400S Wed May 4 15:17:34 2022 -24.70196 -19.18366 -19.17973 -19.17765 -19.17547 -19.10598 -14.39749 -14.37579 -14.36286 -14.33759 -10.29984 -10.29930 -10.28772 -10.28104 -10.26900 -10.24933 -10.24093 -10.23948 -10.23527 -10.22054 -10.20165 -10.18710 -10.18694 -10.18501 -10.18293 -1.24280 -1.12551 -1.11221 -1.10722 -1.07368 -1.06640 -1.01305 -0.92953 -0.91287 -0.87602 -0.86703 -0.81230 -0.77505 -0.76160 -0.76070 -0.72538 -0.70009 -0.68859 -0.68302 -0.64476 -0.62283 -0.60442 -0.60010 -0.58748 -0.56775 -0.56129 -0.55390 -0.53927 -0.53097 -0.52458 -0.51193 -0.49542 -0.49398 -0.48809 -0.47617 -0.47175 -0.46892 -0.46207 -0.45353 -0.44729 -0.44543 -0.43857 -0.43084 -0.42035 -0.41609 -0.41013 -0.40190 -0.39784 -0.38531 -0.38043 -0.37260 -0.36869 -0.35825 -0.35654 -0.33648 -0.31748 -0.30897 -0.29392 -0.28908 -0.28667 -0.28327 -0.26202 -0.25884 -0.24542 -0.23865 -0.06085 -0.05372 -0.02439 -0.02301 -0.01658 -0.01280 0.00361 0.00570 0.01533 0.01912 0.02437 0.02467 0.03048 0.03489 0.04019 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23.88271 23.89075 23.90575 23.91726 23.92087 23.93909 23.95392 23.98720 24.05057 24.08260 24.09577 24.19057 35.57458 35.58215 35.61918 35.68636 49.91978 49.93878 49.96123 49.98135 50.05591 66.84135 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 F O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.117513 0.047125 0.059394 0.328796 0.223382 -0.304926 -0.414214 -0.391606 0.042211 -0.197347 0.238391 0.552633 0.149999 -0.654132 -0.242775 -0.916757 -0.002295 0.499432 -0.231392 -0.280083 -0.370752 0.147383 -0.281995 0.215829 -0.239550 0.214387 0.165507 0.129881 0.159928 0.166182 0.130799 0.127943 0.130953 0.312831 0.140799 0.153050 0.152581 0.155923 -0.00000 -0.2633 -1.4448 -2.7362 3.1054 -128.1207 -124.3044 -145.5377 -9.9077 -10.7805 -2.5672 4.5336 8.3498 -12.8834 -9.9077 -10.7805 -2.5672 -38.3662 17.4322 12.7720 23.8774 -26.1641 -47.2074 -3.2521 18.2716 -10.3947 -20.9111 -5083.7485 -2824.4052 -1040.2655 -378.9463 -225.5227 33.3187 4.4204 -27.1728 -11.3833 -1127.3789 -1007.5131 -641.3067 80.1152 -74.8443 -33.8250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-05-04T00:00:00.000 0 Wavefunction fluoxastrobin_E CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1274.6343111 RMSD=6.118e-09 Dipole=-0.6355728,-0.9871584,-0.3380017 Quadrupole=-6.9797588,6.3614364,0.6183223,-8.3674834,-4.2481256,-7.7538104 PG=C01 [X(C15H13F1N4O5)] 0 2.3276982538 0.850667109 1.0130012427 0 1.1740763448 1.0711161206 -2.0584320439 0 -0.2227141181 0.2128216658 1.5732630742 0 1.3427141619 -1.676421268 -1.7099173766 0 -2.2154797222 2.9051718252 -0.9462083448 0 4.1405224578 -1.2483508551 0.6173361423 0 0.2105373249 -0.9559229477 -1.3061714044 0 -1.1021536112 2.2586147886 -1.4449875668 0 0.3103710996 -2.0574764133 1.7536430502 0 2.5052550365 -2.7185071583 1.2944936847 0 -1.9373085898 0.3760810055 -0.0930388908 0 -1.5378850984 -0.0582561197 1.1729299303 0 -0.9831396759 1.0537740234 -1.0165618161 0 0.2110970731 0.318293045 -1.4969623885 0 2.4333222343 0.3966995564 -2.2541827853 0 -3.2719673837 0.1866324274 -0.4634055373 0 2.1563059374 -1.0230694169 -2.6940927077 0 -2.4256567422 -0.6572746369 2.0550557613 0 -4.1699647875 -0.4275249377 0.4025780506 0 -3.7477495807 -0.8467473307 1.6638716587 0 0.6994753405 -0.7748531988 1.532356424 0 1.9956073833 -0.4267074095 1.2626605702 0 3.0041820672 -1.4221955372 1.0277707258 0 1.2151736352 -2.9739914331 1.6162274149 0 -2.2262904907 4.2580535607 -1.4117423281 0 2.9973192017 0.4160196536 -1.3194569966 0 2.9645588998 0.9669721372 -3.0160469221 0 -3.5979238043 0.5305490782 -1.4368221063 0 1.6363468902 -1.0351346137 -3.6588739566 0 3.0722036989 -1.611133268 -2.7567821087 0 -2.0692729052 -0.9745074756 3.0256054038 0 -5.1993808064 -0.5729447374 0.0967494724 0 -4.4460362331 -1.3194341131 2.3447529658 0 3.156066418 -3.4765868258 1.129923553 0 0.9507164798 -4.0152424439 1.7679838206 0 -1.3425734407 4.7947721027 -1.0569354166 0 -2.2667823188 4.2909516899 -2.5039141177 0 -3.1284696502 4.6989406593 -0.9878955036 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H13FN4O5)] 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 0 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3277,.8507,1.013;1.1741,1.0711,-2.0584;-.2227,.2128,1.5733;1.3427,-1.6764,-1.7099;-2.2155,2.9052,-.9462;4.1405,-1.2484,.6173;.2105,-.9559,-1.3062;-1.1022,2.2586,-1.445;.3104,-2.0575,1.7536;2.5053,-2.7185,1.2945;-1.9373,.3761,-.093;-1.5379,-.0583,1.1729;-.9831,1.0538,-1.0166;.2111,.3183,-1.497;2.4333,.3967,-2.2542;-3.272,.1866,-.4634;2.1563,-1.0231,-2.6941;-2.4257,-.6573,2.0551;-4.17,-.4275,.4026;-3.7477,-.8467,1.6639;.6995,-.7749,1.5324;1.9956,-.4267,1.2627;3.0042,-1.4222,1.0278;1.2152,-2.974,1.6162;-2.2263,4.2581,-1.4117;2.9973,.416,-1.3195;2.9646,.967,-3.016;-3.5979,.5305,-1.4368;1.6363,-1.0351,-3.6589;3.0722,-1.6111,-2.7568;-2.0693,-.9745,3.0256;-5.1994,-.5729,.0967;-4.446,-1.3194,2.3448;3.1561,-3.4766,1.1299;.9507,-4.0152,1.768;-1.3426,4.7948,-1.0569;-2.2668,4.291,-2.5039;-3.1285,4.6989,-.9879; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_E/gas #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 fluoxastrobin_E CONF21 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 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 653 A 628 A 628 1004 653 90 90 2364.0225207849 38 38 38 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 -0.0455145915 0.000000 3.288334 0.000000 2.688000 3.984583 0.000000 3.843261 2.774682 4.098668 0.000000 5.357234 4.011221 4.191372 5.851067 0.000000 2.801564 4.619466 4.699644 3.664299 7.752108 0.000000 3.622803 2.367106 3.137645 1.401411 4.574187 4.385223 0.000000 4.448360 2.639638 3.750803 4.640267 1.380692 6.636086 3.475008 0.000000 3.616000 5.006595 2.339011 3.634169 6.188457 4.076265 3.253591 5.554737 0.000000 3.584657 5.232150 4.014003 3.385843 7.676708 2.300870 3.890487 6.729777 2.337797 0.000000 4.431573 3.745205 2.396466 4.193520 2.683576 6.331149 2.803421 2.463571 3.792690 5.589105 0.000000 3.974224 4.367141 1.401223 4.384874 3.705643 5.828321 3.163658 3.522960 2.783911 4.841353 1.396734 0.000000 3.888705 2.395699 2.827126 3.652986 2.225148 5.849899 2.355339 1.284272 4.362005 5.633825 1.490839 2.517584 0.000000 3.326160 1.345110 3.102515 2.303213 3.589366 4.729166 1.288421 2.343539 4.027477 4.719909 2.567097 3.213884 1.482538 0.000000 3.300263 1.441824 4.662369 2.404887 5.441929 3.723754 2.769311 4.076900 5.156798 4.722583 4.875796 5.265223 3.692650 2.349003 0.000000 5.828977 4.805593 3.666967 5.130307 2.956302 7.627069 3.760788 3.156692 4.773309 6.701220 1.397990 2.396791 2.509312 3.635562 5.983422 0.000000 4.157260 2.398844 5.039592 1.434364 6.131777 3.866966 2.390993 4.790331 4.925427 4.347999 5.047849 5.434315 4.121105 2.648813 1.511953 5.992119 0.000000 5.094522 5.732905 2.417054 5.423495 4.662916 6.747675 4.282121 4.743878 3.088246 5.398243 2.433232 1.387482 3.800444 4.530015 6.579519 2.787664 6.609281 0.000000 6.650264 6.071348 4.166694 6.034236 4.092200 8.353686 4.731578 4.476641 4.955353 7.113556 2.424082 2.767245 3.789995 4.833032 7.165272 1.390509 7.068645 2.413727 0.000000 6.341602 6.462052 3.681952 6.163086 4.820505 7.967519 4.949860 5.129080 4.235831 6.537583 2.803523 2.397132 4.294156 5.198140 7.423137 2.412374 7.340355 1.391709 1.394588 0.000000 2.358634 4.065293 1.351891 3.426211 5.308750 3.591973 2.886016 4.616532 1.358489 2.663683 3.304420 2.376653 3.559783 3.257339 4.326273 4.547513 4.477370 3.170724 5.010837 4.449750 0.000000 1.343242 3.734708 2.329468 3.290026 5.806356 2.385834 3.172608 4.913088 2.395933 2.347999 4.236770 3.553783 4.032321 3.369721 3.638376 5.576991 4.004668 4.497625 6.225273 5.772656 1.368905 0.000000 2.371445 4.369272 3.658374 3.212482 7.061697 1.220634 3.670034 6.043583 2.861309 1.414388 5.376648 4.744658 5.119419 4.147879 3.795455 6.648457 3.838029 5.578850 7.269706 6.806199 2.446494 1.436451 0.000000 4.028598 5.465136 3.496447 3.572561 7.273240 3.540238 3.690841 6.490086 1.295203 1.353918 4.907415 4.034521 5.290279 4.641041 5.274990 5.869314 4.823970 4.337671 6.079239 5.399819 2.260351 2.687516 2.440267 0.000000 6.182918 4.705026 5.411883 6.931428 1.430779 8.658750 5.756286 2.294024 7.506013 8.853453 4.110012 5.077890 3.459624 4.633555 6.109971 4.309206 6.981535 6.018213 5.387418 6.150872 6.523647 6.850098 8.097796 8.562403 0.000000 2.465294 2.073512 4.333328 2.696013 5.788650 2.797894 3.106213 4.496286 4.773030 4.110976 5.084904 5.196634 4.042589 2.793581 1.091869 6.331619 2.160533 6.476725 7.419362 7.482699 3.851117 2.894986 2.981369 4.825605 6.485047 0.000000 4.080729 2.033150 5.638193 3.365098 5.905392 4.414977 3.769063 4.546946 6.240348 5.689857 5.737720 6.234631 4.426037 3.210912 1.089890 6.783743 2.171910 7.576852 8.033246 8.381307 5.371455 4.603102 4.697037 6.328468 6.352159 1.784107 0.000000 6.420055 4.842582 4.533608 5.418044 2.791180 8.201683 4.090360 3.035646 5.670248 7.434060 2.141788 3.376575 2.699533 3.815404 6.087850 1.082620 6.091438 3.870187 2.151402 3.396129 5.384026 6.284197 7.312676 6.690951 3.971939 6.597281 6.763919 0.000000 5.085335 2.685405 5.691112 2.072655 6.141754 4.960074 2.752166 4.821770 5.665575 5.303263 5.241920 5.863136 4.266973 2.921809 2.158350 5.982916 1.096041 7.020801 7.111810 7.573348 5.281510 4.971997 4.897492 5.635889 6.927295 3.070988 2.487128 5.898006 0.000000 4.563553 3.359322 5.738692 2.022702 7.185735 3.557751 3.274554 5.841320 5.307624 4.237988 6.011636 6.253558 5.155183 3.673658 2.166141 6.981407 1.090237 7.368182 7.989461 8.163224 4.972516 4.326412 3.789877 4.942586 8.020631 2.486134 2.593344 7.128794 1.790874 0.000000 5.168674 6.367992 2.632267 5.878734 5.554151 6.666057 4.895117 5.601303 2.907476 5.192744 3.401095 2.134080 4.651100 5.227336 7.073170 3.868839 7.111457 1.081486 3.404757 2.165162 3.152082 4.464450 5.470988 4.095348 6.862536 6.817880 8.100023 4.951285 7.643138 7.763767 0.000000 7.715122 6.925944 5.250213 6.876097 4.699864 9.378751 5.601971 5.213631 5.941927 8.086992 3.402614 3.850925 4.654285 5.710297 8.045200 2.146079 7.880199 3.396413 1.083686 2.153619 6.074392 7.290308 8.299787 7.015721 5.869698 8.376729 8.871908 2.476733 7.813162 8.811333 4.305465 0.000000 7.236462 7.529172 4.558449 7.076540 5.801130 8.758882 5.928327 6.192424 4.849487 7.168047 3.887327 3.379509 5.377937 6.255383 8.451089 3.395943 8.310759 2.145766 2.154939 1.083806 5.237637 6.592621 7.566423 5.942862 7.081447 8.475953 9.427765 4.294420 8.551009 9.090362 2.496305 2.485617 0.000000 4.407379 5.897075 5.022394 3.820149 8.595969 2.489364 4.578695 7.593098 3.240506 1.012583 6.502396 5.806894 6.501123 5.474896 5.193927 7.568189 4.652136 6.321394 7.968472 7.407012 3.673712 3.265892 2.062529 2.063046 9.759841 4.601853 6.080375 8.262064 5.585948 4.312010 6.095751 8.905733 7.995066 0.000000 5.113038 6.368861 4.392196 4.209459 8.079837 4.376590 4.399742 7.341576 2.059878 2.079015 5.575645 4.712215 6.098231 5.475988 6.151518 6.361282 5.506058 4.770561 6.399799 5.667961 3.258645 3.771569 3.389473 1.084975 9.415490 5.775548 7.194788 7.185063 6.229118 5.545625 4.466320 7.243351 6.060114 2.358143 0.000000 5.771611 4.604578 5.400583 7.036583 2.084422 8.329878 5.961943 2.576913 7.588471 8.762669 4.561539 5.344374 3.758442 4.758821 5.918938 5.030884 6.983532 6.370430 6.115285 6.709278 6.472644 6.617237 7.867081 8.604740 1.093120 6.170661 6.086178 4.838855 7.044988 7.963376 7.104915 6.709570 7.654181 9.666204 9.531826 0.000000 6.731531 4.733424 6.118230 7.019148 2.085537 9.026607 5.924643 2.570618 8.066663 9.291542 4.609456 5.741610 3.786723 4.789139 6.108891 4.692495 6.916552 6.730111 5.859507 6.779355 7.124082 7.389950 8.537910 9.048701 1.093417 6.642951 6.219168 4.129316 6.703398 7.962620 7.638040 6.246685 7.728852 10.146266 9.878981 1.789342 0.000000 6.970119 5.728792 5.926906 7.820361 2.013180 9.528132 6.574781 3.204697 8.061689 9.589926 4.572390 5.461689 4.229717 5.531901 7.144669 4.544954 7.973792 6.200205 5.412835 6.178190 7.139135 7.589034 8.896102 9.193616 1.089933 7.481887 7.427381 4.218698 7.919421 9.021881 7.029801 5.766967 7.004524 10.527098 10.008577 1.789798 1.790886 0.000000 C15H13FN4O5 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 0 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6222,.6744,2.0275;.2052,2.5515,-.2707;-.2218,-1.1132,1.2341;1.7268,.8169,-1.8117;-3.5167,1.4243,.7125;4.1783,.5024,.8935;.4342,.478,-1.3894;-2.2861,1.8659,.2687;1.3661,-2.3109,.0032;3.5456,-1.4721,-.104;-1.9559,-.5071,-.3049;-1.2702,-1.5052,.3912;-1.5521,.9245,-.2049;-.2061,1.3351,-.6714;1.6064,2.8173,-.4823;-3.0581,-.8824,-1.0787;2.0145,2.2221,-1.8109;-1.6591,-2.8359,.3347;-3.45,-2.2141,-1.1592;-2.7524,-3.1912,-.4496;1.0556,-1.2712,.8205;1.9825,-.36,1.2499;3.319,-.3477,.7237;2.584,-2.366,-.4343;-4.2329,2.5194,1.2912;2.1801,2.3803,.3374;1.7122,3.902,-.4679;-3.6065,-.1169,-1.6128;1.4724,2.7026,-2.6335;3.0893,2.3029,-1.9752;-1.0976,-3.5721,.8937;-4.3025,-2.4887,-1.7694;-3.0588,-4.2294,-.5038;4.4632,-1.5201,-.5295;2.8778,-3.1694,-1.1017;-3.6927,2.921,2.1525;-4.394,3.3096,.5528;-5.1876,2.1005,1.609; 0.3402161 0.2089879 0.1599613 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= 628 RedAO= T EigKep= 1.13D-06 NBF= 628 NBsUse= 626 1.00D-06 EigRej= 9.91D-07 NBFU= 626 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= 648 648 648 648 648 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1274.63431105001 -1274.63431104994 0.000000000073 -1274.63431105 2 1.269982249109e+03 -7.712629809242e+03 2.804036242890e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323755792 LenY= 11323328730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2430 292.21 0.0183 0.000 89 91 0.15343 90 91 0.62201 90 92 -0.26336 -1274.47838351 2 Singlet-A 4.3777 283.22 0.0258 0.000 88 91 0.13712 89 91 0.56480 89 92 0.23883 90 91 -0.20014 90 92 -0.22653 3 Singlet-A 4.5723 271.16 0.1008 0.000 88 91 0.21276 89 91 0.28684 89 92 -0.29128 90 92 0.49856 4 Singlet-A 4.6253 268.06 0.0555 0.000 88 92 0.17905 89 92 0.55260 90 91 0.20313 90 92 0.25659 5 Singlet-A 4.6984 263.89 0.0925 0.000 88 91 0.59587 88 92 0.18091 89 91 -0.21280 90 92 -0.16483 6 Singlet-A 4.7632 260.29 0.0060 0.000 87 91 0.65190 87 92 0.14316 7 Singlet-A 4.8847 253.82 0.0074 0.000 87 92 -0.13300 88 91 -0.23426 88 92 0.61051 89 92 -0.13193 8 Singlet-A 4.9161 252.20 0.0126 0.000 85 91 0.11886 87 91 -0.17036 87 92 0.61746 88 92 0.11660 90 94 0.11063 9 Singlet-A 5.0424 245.88 0.0020 0.000 84 91 0.43977 84 92 0.42818 86 91 0.14575 86 92 0.13581 88 92 -0.13052 90 93 -0.13448 10 Singlet-A 5.1109 242.59 0.0023 0.000 85 91 0.56534 85 92 -0.25724 85 93 0.14758 86 91 -0.11410 87 92 -0.12740 90 93 -0.13483 PT17337.400S Wed May 4 15:53:44 2022 -24.70196 -19.18366 -19.17973 -19.17765 -19.17547 -19.10598 -14.39749 -14.37579 -14.36286 -14.33759 -10.29984 -10.29930 -10.28772 -10.28104 -10.26900 -10.24933 -10.24093 -10.23948 -10.23527 -10.22054 -10.20165 -10.18710 -10.18694 -10.18501 -10.18293 -1.24280 -1.12551 -1.11221 -1.10722 -1.07368 -1.06640 -1.01305 -0.92953 -0.91287 -0.87602 -0.86703 -0.81230 -0.77505 -0.76160 -0.76070 -0.72538 -0.70009 -0.68859 -0.68302 -0.64476 -0.62283 -0.60442 -0.60010 -0.58748 -0.56775 -0.56129 -0.55390 -0.53927 -0.53097 -0.52458 -0.51193 -0.49542 -0.49398 -0.48809 -0.47617 -0.47175 -0.46892 -0.46207 -0.45353 -0.44729 -0.44543 -0.43857 -0.43084 -0.42035 -0.41609 -0.41013 -0.40190 -0.39784 -0.38531 -0.38043 -0.37260 -0.36869 -0.35825 -0.35654 -0.33648 -0.31748 -0.30897 -0.29392 -0.28908 -0.28667 -0.28327 -0.26202 -0.25884 -0.24542 -0.23865 -0.06085 -0.05372 -0.02439 -0.02301 -0.01658 -0.01280 0.00361 0.00570 0.01533 0.01912 0.02437 0.02467 0.03048 0.03489 0.04019 0.04283 0.04805 0.04969 0.05706 0.05870 0.06116 0.06308 0.07281 0.07528 0.07780 0.07916 0.08298 0.08772 0.09636 0.09898 0.10017 0.10386 0.11217 0.11590 0.11756 0.11930 0.12043 0.12114 0.12543 0.13018 0.13288 0.13569 0.14024 0.14468 0.14650 0.14943 0.15088 0.15795 0.15870 0.16057 0.16205 0.16761 0.16951 0.17365 0.17474 0.17863 0.18067 0.18394 0.18660 0.19269 0.19414 0.19622 0.19852 0.20142 0.20325 0.20782 0.21054 0.21185 0.21527 0.21938 0.22092 0.22265 0.22801 0.22936 0.23347 0.23398 0.23996 0.24304 0.24579 0.24909 0.25043 0.25515 0.26248 0.26337 0.26869 0.26903 0.27286 0.27564 0.28139 0.28237 0.28375 0.28697 0.29319 0.29327 0.29637 0.30165 0.30792 0.31066 0.31214 0.31363 0.31738 0.32164 0.32427 0.32677 0.33048 0.33606 0.34079 0.34320 0.34845 0.34939 0.35508 0.35932 0.36219 0.36282 0.37091 0.37442 0.37689 0.38176 0.38379 0.39484 0.39693 0.40144 0.40944 0.41728 0.42391 0.42508 0.42588 0.43206 0.43715 0.44173 0.45043 0.45372 0.45538 0.46560 0.46782 0.47071 0.48445 0.49488 0.50511 0.51408 0.51652 0.52431 0.52734 0.52926 0.53401 0.54274 0.54894 0.55041 0.55557 0.55740 0.56173 0.57014 0.57199 0.57612 0.58557 0.59061 0.59801 0.60408 0.60764 0.61389 0.62713 0.63443 0.64281 0.64663 0.64796 0.65860 0.66510 0.67326 0.68201 0.68437 0.69333 0.69623 0.69761 0.70747 0.71109 0.71549 0.72076 0.72421 0.72950 0.73582 0.73896 0.74684 0.75310 0.75754 0.75947 0.76974 0.77362 0.78448 0.78972 0.80030 0.80571 0.81615 0.82146 0.82884 0.83568 0.84093 0.84438 0.85323 0.86130 0.87220 0.88522 0.88782 0.89416 0.90255 0.91045 0.91681 0.93244 0.93575 0.94303 0.95725 0.95924 0.96091 0.97599 0.97644 0.98958 0.99901 1.00750 1.01650 1.02548 1.02942 1.04077 1.04808 1.04833 1.06000 1.06326 1.07078 1.07691 1.08144 1.08652 1.09495 1.10966 1.12120 1.13052 1.14081 1.14673 1.15820 1.16151 1.17305 1.17474 1.18369 1.18832 1.19309 1.20347 1.20446 1.21888 1.22963 1.24136 1.24786 1.25692 1.27697 1.28850 1.29278 1.29788 1.30757 1.32651 1.33891 1.34523 1.36585 1.38330 1.39284 1.40277 1.41635 1.43333 1.43662 1.43777 1.44630 1.47363 1.47529 1.48664 1.49322 1.49491 1.52154 1.53086 1.53248 1.53993 1.54689 1.55727 1.55877 1.56243 1.57198 1.57683 1.57952 1.58500 1.58547 1.59244 1.60408 1.61402 1.62464 1.63014 1.63719 1.64185 1.65459 1.65763 1.66887 1.67397 1.68337 1.68768 1.69795 1.70333 1.71112 1.72397 1.72893 1.74070 1.74134 1.74404 1.75160 1.76240 1.76487 1.77719 1.78337 1.79322 1.80369 1.82921 1.84015 1.85218 1.85690 1.87175 1.87421 1.88561 1.90270 1.90719 1.91751 1.92546 1.93386 1.94060 1.94877 1.95105 1.96721 1.96856 1.97396 1.98852 1.99590 2.00665 2.01614 2.02207 2.03792 2.05918 2.06254 2.07274 2.08640 2.09178 2.10004 2.11672 2.13889 2.14983 2.16187 2.17360 2.18666 2.20086 2.22904 2.23413 2.23793 2.25200 2.26365 2.28577 2.28782 2.29813 2.32326 2.33386 2.34755 2.36973 2.38412 2.39992 2.42059 2.42502 2.43225 2.43777 2.45503 2.48374 2.48811 2.49587 2.50717 2.51296 2.52173 2.53454 2.56948 2.58537 2.60333 2.61039 2.61602 2.62946 2.63614 2.64448 2.68147 2.68615 2.70120 2.70577 2.72493 2.73918 2.74797 2.76015 2.77111 2.77333 2.78086 2.78749 2.79331 2.80269 2.81460 2.82296 2.82532 2.83339 2.84840 2.85360 2.86702 2.87588 2.87718 2.87951 2.90003 2.90970 2.91960 2.92840 2.93817 2.94511 2.97004 2.98035 2.99840 3.00756 3.01960 3.03112 3.03525 3.06127 3.06676 3.09292 3.11806 3.12344 3.13297 3.14013 3.15035 3.16565 3.17763 3.19492 3.21318 3.22477 3.24275 3.25987 3.31390 3.33543 3.35324 3.35881 3.36604 3.37399 3.37954 3.39856 3.40318 3.41931 3.43053 3.45771 3.52351 3.53245 3.55070 3.58508 3.62139 3.63555 3.65614 3.67340 3.74819 3.75518 3.78324 3.79779 3.80606 3.82226 3.83403 3.85071 3.85748 3.89278 3.89856 3.95272 3.96571 4.00365 4.01281 4.02745 4.03288 4.04054 4.04784 4.08670 4.09717 4.12632 4.13030 4.18029 4.19294 4.24140 4.28734 4.33108 4.39260 4.39686 4.49666 4.68770 4.76297 4.77768 4.81111 4.84868 4.92319 5.04045 5.08073 5.08707 5.16472 5.20222 5.22220 5.30761 5.39629 5.47326 5.47581 5.49857 5.67623 5.78912 5.80899 5.83722 5.91340 6.42393 6.48207 6.80828 23.60508 23.66516 23.82838 23.88271 23.89075 23.90575 23.91726 23.92087 23.93909 23.95392 23.98720 24.05057 24.08260 24.09577 24.19057 35.57458 35.58215 35.61918 35.68636 49.91978 49.93878 49.96123 49.98135 50.05591 66.84135 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 F O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.117513 0.047125 0.059394 0.328796 0.223382 -0.304926 -0.414214 -0.391606 0.042211 -0.197347 0.238391 0.552633 0.149999 -0.654132 -0.242775 -0.916757 -0.002295 0.499432 -0.231392 -0.280083 -0.370752 0.147383 -0.281995 0.215829 -0.239550 0.214387 0.165507 0.129881 0.159928 0.166182 0.130799 0.127943 0.130953 0.312831 0.140799 0.153050 0.152581 0.155923 -0.00000 -0.2633 -1.4448 -2.7362 3.1054 -128.1207 -124.3045 -145.5377 -9.9077 -10.7805 -2.5672 4.5336 8.3498 -12.8834 -9.9077 -10.7805 -2.5672 -38.3662 17.4322 12.7720 23.8774 -26.1641 -47.2074 -3.2521 18.2716 -10.3947 -20.9111 -5083.7485 -2824.4052 -1040.2655 -378.9463 -225.5227 33.3187 4.4204 -27.1728 -11.3833 -1127.3789 -1007.5131 -641.3067 80.1152 -74.8443 -33.8250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-05-04T00:00:00.000 0 Electronic spectrum fluoxastrobin_E CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1274.634311 RMSD=8.621e-10 PG=C01 [X(C15H13F1N4O5)] 0 2.3276982538 0.850667109 1.0130012427 0 1.1740763448 1.0711161206 -2.0584320439 0 -0.2227141181 0.2128216658 1.5732630742 0 1.3427141619 -1.676421268 -1.7099173766 0 -2.2154797222 2.9051718252 -0.9462083448 0 4.1405224578 -1.2483508551 0.6173361423 0 0.2105373249 -0.9559229477 -1.3061714044 0 -1.1021536112 2.2586147886 -1.4449875668 0 0.3103710996 -2.0574764133 1.7536430502 0 2.5052550365 -2.7185071583 1.2944936847 0 -1.9373085898 0.3760810055 -0.0930388908 0 -1.5378850984 -0.0582561197 1.1729299303 0 -0.9831396759 1.0537740234 -1.0165618161 0 0.2110970731 0.318293045 -1.4969623885 0 2.4333222343 0.3966995564 -2.2541827853 0 -3.2719673837 0.1866324274 -0.4634055373 0 2.1563059374 -1.0230694169 -2.6940927077 0 -2.4256567422 -0.6572746369 2.0550557613 0 -4.1699647875 -0.4275249377 0.4025780506 0 -3.7477495807 -0.8467473307 1.6638716587 0 0.6994753405 -0.7748531988 1.532356424 0 1.9956073833 -0.4267074095 1.2626605702 0 3.0041820672 -1.4221955372 1.0277707258 0 1.2151736352 -2.9739914331 1.6162274149 0 -2.2262904907 4.2580535607 -1.4117423281 0 2.9973192017 0.4160196536 -1.3194569966 0 2.9645588998 0.9669721372 -3.0160469221 0 -3.5979238043 0.5305490782 -1.4368221063 0 1.6363468902 -1.0351346137 -3.6588739566 0 3.0722036989 -1.611133268 -2.7567821087 0 -2.0692729052 -0.9745074756 3.0256054038 0 -5.1993808064 -0.5729447374 0.0967494724 0 -4.4460362331 -1.3194341131 2.3447529658 0 3.156066418 -3.4765868258 1.129923553 0 0.9507164798 -4.0152424439 1.7679838206 0 -1.3425734407 4.7947721027 -1.0569354166 0 -2.2667823188 4.2909516899 -2.5039141177 0 -3.1284696502 4.6989406593 -0.9878955036 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H13FN4O5)] 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 0 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3277,.8507,1.013;1.1741,1.0711,-2.0584;-.2227,.2128,1.5733;1.3427,-1.6764,-1.7099;-2.2155,2.9052,-.9462;4.1405,-1.2484,.6173;.2105,-.9559,-1.3062;-1.1022,2.2586,-1.445;.3104,-2.0575,1.7536;2.5053,-2.7185,1.2945;-1.9373,.3761,-.093;-1.5379,-.0583,1.1729;-.9831,1.0538,-1.0166;.2111,.3183,-1.497;2.4333,.3967,-2.2542;-3.272,.1866,-.4634;2.1563,-1.0231,-2.6941;-2.4257,-.6573,2.0551;-4.17,-.4275,.4026;-3.7477,-.8467,1.6639;.6995,-.7749,1.5324;1.9956,-.4267,1.2627;3.0042,-1.4222,1.0278;1.2152,-2.974,1.6162;-2.2263,4.2581,-1.4117;2.9973,.416,-1.3195;2.9646,.967,-3.016;-3.5979,.5305,-1.4368;1.6363,-1.0351,-3.6589;3.0722,-1.6111,-2.7568;-2.0693,-.9745,3.0256;-5.1994,-.5729,.0967;-4.446,-1.3194,2.3448;3.1561,-3.4766,1.1299;.9507,-4.0152,1.768;-1.3426,4.7948,-1.0569;-2.2668,4.291,-2.5039;-3.1285,4.6989,-.9879; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_E/gas #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 fluoxastrobin_E CONF21 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 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1242 A 1092 A 1092 1593 1242 90 90 2364.0225207849 38 38 38 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 -0.0455145915 0.000000 3.288334 0.000000 2.688000 3.984583 0.000000 3.843261 2.774682 4.098668 0.000000 5.357234 4.011221 4.191372 5.851067 0.000000 2.801564 4.619466 4.699644 3.664299 7.752108 0.000000 3.622803 2.367106 3.137645 1.401411 4.574187 4.385223 0.000000 4.448360 2.639638 3.750803 4.640267 1.380692 6.636086 3.475008 0.000000 3.616000 5.006595 2.339011 3.634169 6.188457 4.076265 3.253591 5.554737 0.000000 3.584657 5.232150 4.014003 3.385843 7.676708 2.300870 3.890487 6.729777 2.337797 0.000000 4.431573 3.745205 2.396466 4.193520 2.683576 6.331149 2.803421 2.463571 3.792690 5.589105 0.000000 3.974224 4.367141 1.401223 4.384874 3.705643 5.828321 3.163658 3.522960 2.783911 4.841353 1.396734 0.000000 3.888705 2.395699 2.827126 3.652986 2.225148 5.849899 2.355339 1.284272 4.362005 5.633825 1.490839 2.517584 0.000000 3.326160 1.345110 3.102515 2.303213 3.589366 4.729166 1.288421 2.343539 4.027477 4.719909 2.567097 3.213884 1.482538 0.000000 3.300263 1.441824 4.662369 2.404887 5.441929 3.723754 2.769311 4.076900 5.156798 4.722583 4.875796 5.265223 3.692650 2.349003 0.000000 5.828977 4.805593 3.666967 5.130307 2.956302 7.627069 3.760788 3.156692 4.773309 6.701220 1.397990 2.396791 2.509312 3.635562 5.983422 0.000000 4.157260 2.398844 5.039592 1.434364 6.131777 3.866966 2.390993 4.790331 4.925427 4.347999 5.047849 5.434315 4.121105 2.648813 1.511953 5.992119 0.000000 5.094522 5.732905 2.417054 5.423495 4.662916 6.747675 4.282121 4.743878 3.088246 5.398243 2.433232 1.387482 3.800444 4.530015 6.579519 2.787664 6.609281 0.000000 6.650264 6.071348 4.166694 6.034236 4.092200 8.353686 4.731578 4.476641 4.955353 7.113556 2.424082 2.767245 3.789995 4.833032 7.165272 1.390509 7.068645 2.413727 0.000000 6.341602 6.462052 3.681952 6.163086 4.820505 7.967519 4.949860 5.129080 4.235831 6.537583 2.803523 2.397132 4.294156 5.198140 7.423137 2.412374 7.340355 1.391709 1.394588 0.000000 2.358634 4.065293 1.351891 3.426211 5.308750 3.591973 2.886016 4.616532 1.358489 2.663683 3.304420 2.376653 3.559783 3.257339 4.326273 4.547513 4.477370 3.170724 5.010837 4.449750 0.000000 1.343242 3.734708 2.329468 3.290026 5.806356 2.385834 3.172608 4.913088 2.395933 2.347999 4.236770 3.553783 4.032321 3.369721 3.638376 5.576991 4.004668 4.497625 6.225273 5.772656 1.368905 0.000000 2.371445 4.369272 3.658374 3.212482 7.061697 1.220634 3.670034 6.043583 2.861309 1.414388 5.376648 4.744658 5.119419 4.147879 3.795455 6.648457 3.838029 5.578850 7.269706 6.806199 2.446494 1.436451 0.000000 4.028598 5.465136 3.496447 3.572561 7.273240 3.540238 3.690841 6.490086 1.295203 1.353918 4.907415 4.034521 5.290279 4.641041 5.274990 5.869314 4.823970 4.337671 6.079239 5.399819 2.260351 2.687516 2.440267 0.000000 6.182918 4.705026 5.411883 6.931428 1.430779 8.658750 5.756286 2.294024 7.506013 8.853453 4.110012 5.077890 3.459624 4.633555 6.109971 4.309206 6.981535 6.018213 5.387418 6.150872 6.523647 6.850098 8.097796 8.562403 0.000000 2.465294 2.073512 4.333328 2.696013 5.788650 2.797894 3.106213 4.496286 4.773030 4.110976 5.084904 5.196634 4.042589 2.793581 1.091869 6.331619 2.160533 6.476725 7.419362 7.482699 3.851117 2.894986 2.981369 4.825605 6.485047 0.000000 4.080729 2.033150 5.638193 3.365098 5.905392 4.414977 3.769063 4.546946 6.240348 5.689857 5.737720 6.234631 4.426037 3.210912 1.089890 6.783743 2.171910 7.576852 8.033246 8.381307 5.371455 4.603102 4.697037 6.328468 6.352159 1.784107 0.000000 6.420055 4.842582 4.533608 5.418044 2.791180 8.201683 4.090360 3.035646 5.670248 7.434060 2.141788 3.376575 2.699533 3.815404 6.087850 1.082620 6.091438 3.870187 2.151402 3.396129 5.384026 6.284197 7.312676 6.690951 3.971939 6.597281 6.763919 0.000000 5.085335 2.685405 5.691112 2.072655 6.141754 4.960074 2.752166 4.821770 5.665575 5.303263 5.241920 5.863136 4.266973 2.921809 2.158350 5.982916 1.096041 7.020801 7.111810 7.573348 5.281510 4.971997 4.897492 5.635889 6.927295 3.070988 2.487128 5.898006 0.000000 4.563553 3.359322 5.738692 2.022702 7.185735 3.557751 3.274554 5.841320 5.307624 4.237988 6.011636 6.253558 5.155183 3.673658 2.166141 6.981407 1.090237 7.368182 7.989461 8.163224 4.972516 4.326412 3.789877 4.942586 8.020631 2.486134 2.593344 7.128794 1.790874 0.000000 5.168674 6.367992 2.632267 5.878734 5.554151 6.666057 4.895117 5.601303 2.907476 5.192744 3.401095 2.134080 4.651100 5.227336 7.073170 3.868839 7.111457 1.081486 3.404757 2.165162 3.152082 4.464450 5.470988 4.095348 6.862536 6.817880 8.100023 4.951285 7.643138 7.763767 0.000000 7.715122 6.925944 5.250213 6.876097 4.699864 9.378751 5.601971 5.213631 5.941927 8.086992 3.402614 3.850925 4.654285 5.710297 8.045200 2.146079 7.880199 3.396413 1.083686 2.153619 6.074392 7.290308 8.299787 7.015721 5.869698 8.376729 8.871908 2.476733 7.813162 8.811333 4.305465 0.000000 7.236462 7.529172 4.558449 7.076540 5.801130 8.758882 5.928327 6.192424 4.849487 7.168047 3.887327 3.379509 5.377937 6.255383 8.451089 3.395943 8.310759 2.145766 2.154939 1.083806 5.237637 6.592621 7.566423 5.942862 7.081447 8.475953 9.427765 4.294420 8.551009 9.090362 2.496305 2.485617 0.000000 4.407379 5.897075 5.022394 3.820149 8.595969 2.489364 4.578695 7.593098 3.240506 1.012583 6.502396 5.806894 6.501123 5.474896 5.193927 7.568189 4.652136 6.321394 7.968472 7.407012 3.673712 3.265892 2.062529 2.063046 9.759841 4.601853 6.080375 8.262064 5.585948 4.312010 6.095751 8.905733 7.995066 0.000000 5.113038 6.368861 4.392196 4.209459 8.079837 4.376590 4.399742 7.341576 2.059878 2.079015 5.575645 4.712215 6.098231 5.475988 6.151518 6.361282 5.506058 4.770561 6.399799 5.667961 3.258645 3.771569 3.389473 1.084975 9.415490 5.775548 7.194788 7.185063 6.229118 5.545625 4.466320 7.243351 6.060114 2.358143 0.000000 5.771611 4.604578 5.400583 7.036583 2.084422 8.329878 5.961943 2.576913 7.588471 8.762669 4.561539 5.344374 3.758442 4.758821 5.918938 5.030884 6.983532 6.370430 6.115285 6.709278 6.472644 6.617237 7.867081 8.604740 1.093120 6.170661 6.086178 4.838855 7.044988 7.963376 7.104915 6.709570 7.654181 9.666204 9.531826 0.000000 6.731531 4.733424 6.118230 7.019148 2.085537 9.026607 5.924643 2.570618 8.066663 9.291542 4.609456 5.741610 3.786723 4.789139 6.108891 4.692495 6.916552 6.730111 5.859507 6.779355 7.124082 7.389950 8.537910 9.048701 1.093417 6.642951 6.219168 4.129316 6.703398 7.962620 7.638040 6.246685 7.728852 10.146266 9.878981 1.789342 0.000000 6.970119 5.728792 5.926906 7.820361 2.013180 9.528132 6.574781 3.204697 8.061689 9.589926 4.572390 5.461689 4.229717 5.531901 7.144669 4.544954 7.973792 6.200205 5.412835 6.178190 7.139135 7.589034 8.896102 9.193616 1.089933 7.481887 7.427381 4.218698 7.919421 9.021881 7.029801 5.766967 7.004524 10.527098 10.008577 1.789798 1.790886 0.000000 C15H13FN4O5 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 0 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6222,.6744,2.0275;.2052,2.5515,-.2707;-.2218,-1.1132,1.2341;1.7268,.8169,-1.8117;-3.5167,1.4243,.7125;4.1783,.5024,.8935;.4342,.478,-1.3894;-2.2861,1.8659,.2687;1.3661,-2.3109,.0032;3.5456,-1.4721,-.104;-1.9559,-.5071,-.3049;-1.2702,-1.5052,.3912;-1.5521,.9245,-.2049;-.2061,1.3351,-.6714;1.6064,2.8173,-.4823;-3.0581,-.8824,-1.0787;2.0145,2.2221,-1.8109;-1.6591,-2.8359,.3347;-3.45,-2.2141,-1.1592;-2.7524,-3.1912,-.4496;1.0556,-1.2712,.8205;1.9825,-.36,1.2499;3.319,-.3477,.7237;2.584,-2.366,-.4343;-4.2329,2.5194,1.2912;2.1801,2.3803,.3374;1.7122,3.902,-.4679;-3.6065,-.1169,-1.6128;1.4724,2.7026,-2.6335;3.0893,2.3029,-1.9752;-1.0976,-3.5721,.8937;-4.3025,-2.4887,-1.7694;-3.0588,-4.2294,-.5038;4.4632,-1.5201,-.5295;2.8778,-3.1694,-1.1017;-3.6927,2.921,2.1525;-4.394,3.3096,.5528;-5.1876,2.1005,1.609; 0.3402161 0.2089879 0.1599613 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= 1092 RedAO= T EigKep= 1.42D-06 NBF= 1092 NBsUse= 1087 1.00D-06 EigRej= 9.67D-07 NBFU= 1087 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= 1228 1228 1228 1228 1228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1274.63816545573 -1274.72585997819 -0.087694522464 -1274.72574600266 0.000113975531 -1274.72636520777 -0.000619205105 -1274.72649211911 -0.000126911343 -1274.72650500296 -0.000012883847 -1274.72650693871 -0.000001935754 -1274.72650718605 -0.000000247338 -1274.72650721499 -0.000000028945 -1274.72650721668 -0.000000001687 -1274.72650721689 -0.000000000204 -1274.72650721648 0.000000000407 -1274.72650722 12 1.269520333169e+03 -7.712715160044e+03 2.804491313465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321514684 LenY= 11319970878 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. PT19039S Wed May 4 16:33:27 2022 -24.70165 -19.18317 -19.17875 -19.17796 -19.17458 -19.10373 -14.39471 -14.37478 -14.36096 -14.33500 -10.29597 -10.29569 -10.28437 -10.27785 -10.26547 -10.24753 -10.23781 -10.23632 -10.23295 -10.21846 -10.20017 -10.18576 -10.18555 -10.18351 -10.18153 -1.23968 -1.12078 -1.10873 -1.10368 -1.06954 -1.06160 -1.00847 -0.92566 -0.90968 -0.87263 -0.86453 -0.80882 -0.77288 -0.75946 -0.75790 -0.72259 -0.69688 -0.68556 -0.68060 -0.64306 -0.62047 -0.60169 -0.59774 -0.58490 -0.56534 -0.55846 -0.55186 -0.53691 -0.52926 -0.52272 -0.51065 -0.49362 -0.49206 -0.48661 -0.47480 -0.47065 -0.46730 -0.46096 -0.45237 -0.44561 -0.44403 -0.43730 -0.42901 -0.41859 -0.41487 -0.40968 -0.40068 -0.39699 -0.38406 -0.37931 -0.37176 -0.36842 -0.35701 -0.35512 -0.33526 -0.31611 -0.30783 -0.29298 -0.28868 -0.28498 -0.28280 -0.26175 -0.25835 -0.24424 -0.23759 -0.05956 -0.05271 -0.02364 -0.02306 -0.01627 -0.01276 0.00250 0.00519 0.01453 0.01742 0.02374 0.02491 0.02995 0.03388 0.03872 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1.65283 1.66117 1.67151 1.68325 1.68715 1.69602 1.69907 1.70842 1.71498 1.72528 1.72840 1.74202 1.74437 1.75243 1.76326 1.77402 1.78217 1.79171 1.79849 1.81978 1.83291 1.83997 1.84651 1.84930 1.85517 1.86643 1.87727 1.88851 1.89654 1.90444 1.91322 1.91591 1.92488 1.94219 1.95277 1.95686 1.96105 1.96728 1.96995 1.97858 1.98775 1.99147 1.99589 2.00690 2.00878 2.02158 2.02938 2.03506 2.03817 2.04958 2.05294 2.05969 2.07714 2.08500 2.09129 2.09885 2.10664 2.11745 2.12246 2.13091 2.13943 2.14739 2.15934 2.16490 2.16630 2.18059 2.19142 2.19794 2.21435 2.21926 2.22640 2.24250 2.25036 2.25788 2.26104 2.26785 2.29129 2.30427 2.30858 2.32493 2.33563 2.34938 2.36116 2.37255 2.37715 2.39310 2.41139 2.42591 2.43782 2.44466 2.44735 2.45721 2.47536 2.48532 2.48969 2.49916 2.51726 2.52061 2.53402 2.54282 2.54822 2.55920 2.56256 2.57566 2.60736 2.61419 2.62330 2.63392 2.65028 2.66905 2.68364 2.68957 2.69866 2.70344 2.71604 2.72870 2.74076 2.74465 2.74942 2.76923 2.77537 2.78593 2.79270 2.80761 2.81856 2.83010 2.83482 2.83777 2.85217 2.85534 2.86020 2.87836 2.88736 2.88957 2.90072 2.90648 2.91178 2.91601 2.91882 2.92464 2.93493 2.94001 2.94345 2.94590 2.95238 2.95814 2.96142 2.96979 2.98118 2.99569 3.00278 3.01246 3.01921 3.02783 3.03927 3.04853 3.05527 3.06182 3.07259 3.08065 3.09043 3.09438 3.10882 3.12132 3.12212 3.13661 3.14436 3.15677 3.16514 3.16634 3.17763 3.18353 3.18829 3.20200 3.20786 3.22292 3.22733 3.23184 3.23540 3.24558 3.25252 3.25955 3.26739 3.27277 3.27896 3.28463 3.29359 3.30491 3.30859 3.31796 3.32535 3.32923 3.34000 3.34247 3.35348 3.35926 3.36622 3.37234 3.38347 3.39246 3.40416 3.40585 3.40719 3.42694 3.43301 3.43748 3.44598 3.44904 3.46034 3.46698 3.47175 3.48295 3.49102 3.49653 3.50137 3.51063 3.51595 3.51733 3.52603 3.54262 3.54940 3.55048 3.56351 3.57693 3.57746 3.59206 3.59873 3.60958 3.61584 3.62301 3.63610 3.63890 3.64373 3.65411 3.65990 3.66974 3.67732 3.68524 3.70111 3.70220 3.71040 3.71462 3.72671 3.74028 3.74407 3.75678 3.76588 3.77572 3.78106 3.79447 3.79829 3.80921 3.81129 3.81574 3.83195 3.83787 3.85109 3.85557 3.86266 3.86933 3.87595 3.89332 3.91137 3.93612 3.94677 3.95126 3.97290 3.98210 4.00095 4.00546 4.02288 4.04966 4.05726 4.07202 4.08153 4.09208 4.10380 4.11429 4.12872 4.13467 4.14807 4.15454 4.15772 4.17444 4.18004 4.18344 4.19383 4.19746 4.22019 4.22172 4.23194 4.23819 4.24346 4.25068 4.26463 4.27367 4.27626 4.27770 4.29839 4.30408 4.32370 4.33002 4.33635 4.34873 4.36153 4.36351 4.37111 4.37684 4.38779 4.39286 4.40107 4.41082 4.41494 4.41975 4.42729 4.43593 4.44732 4.45046 4.46079 4.46778 4.47197 4.48416 4.49017 4.49590 4.50939 4.52807 4.53611 4.55140 4.55567 4.56647 4.56898 4.58511 4.59181 4.61093 4.63184 4.64086 4.64373 4.65480 4.66442 4.67809 4.68529 4.69633 4.71207 4.72474 4.73182 4.73805 4.75221 4.75804 4.77968 4.79949 4.81057 4.81971 4.82600 4.85059 4.85313 4.87195 4.88933 4.91232 4.92017 4.94717 4.98071 4.99090 5.02251 5.03486 5.06924 5.07357 5.08259 5.10970 5.12829 5.15852 5.18241 5.20731 5.21530 5.23971 5.27031 5.29967 5.30650 5.31623 5.32057 5.34251 5.36833 5.38131 5.39882 5.42603 5.43461 5.44865 5.47119 5.47542 5.49975 5.50393 5.51502 5.52899 5.54371 5.55358 5.59448 5.59849 5.61762 5.62777 5.64005 5.65296 5.66749 5.66933 5.70028 5.71437 5.72207 5.73886 5.75062 5.80020 5.80607 5.82281 5.83233 5.85841 5.88635 5.90105 5.91007 5.92460 5.94160 5.95085 5.95542 5.97562 5.98979 6.01322 6.03798 6.05230 6.05826 6.09906 6.12867 6.17857 6.22167 6.31868 6.32779 6.33759 6.37214 6.44142 6.45551 6.46758 6.49395 6.61156 6.61851 6.62631 6.64239 6.65006 6.67258 6.73723 6.76564 6.77521 6.78699 6.81797 6.87639 6.92294 6.98313 7.02230 7.06286 7.08047 7.09790 7.12493 7.15042 7.15784 7.17630 7.20330 7.22449 7.24271 7.27142 7.27552 7.31509 7.32405 7.32485 7.33800 7.35261 7.35505 7.36687 7.37435 7.38361 7.39643 7.42089 7.43730 7.44457 7.46594 7.47023 7.49073 7.49839 7.50998 7.51554 7.54293 7.55157 7.57289 7.59171 7.62317 7.64048 7.64257 7.66543 7.67402 7.68636 7.70766 7.72106 7.75203 7.78096 7.78728 7.79977 7.86730 7.89008 7.93273 7.95547 7.95810 7.96137 7.96956 7.97666 7.98569 8.02471 8.03887 8.06468 8.11147 8.11938 8.13093 8.14984 8.15886 8.21239 8.28609 8.30482 8.33008 8.36520 8.37500 8.43283 8.46173 8.48168 8.50148 8.55046 8.59781 8.65192 8.84957 8.95632 9.39102 10.30777 10.31003 10.39782 10.40383 10.46129 10.52467 10.56212 10.58407 10.61268 10.65419 10.72714 10.76317 11.03125 11.09123 11.14608 11.15932 11.21917 11.28420 11.38411 11.66590 14.41805 14.43391 14.44872 14.45601 14.45822 14.47597 14.49682 14.50451 14.51525 14.53410 14.53736 14.55501 14.57409 14.69787 14.70085 14.84919 14.87558 14.96197 15.02899 15.06102 15.06826 15.10303 15.13942 15.15213 15.19039 19.37107 19.39589 19.43787 19.51625 19.79160 24.06736 24.27646 24.30390 24.50864 24.63731 24.96221 24.97885 25.04752 25.11215 25.19867 25.21297 25.38806 25.42536 25.59086 25.80695 36.12340 36.26123 36.27440 36.38870 50.25682 50.28238 50.30515 50.33513 50.47182 67.07308 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 F O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.523434 -0.647824 -0.719872 -0.418621 -0.201362 -0.808332 -0.585296 -0.796487 -0.963490 -0.800894 0.665109 0.494362 0.528077 0.845710 0.068684 -0.286985 0.031944 -0.142536 -0.377736 -0.102690 0.981283 0.262758 0.848997 0.738388 -0.135400 0.217811 0.148688 0.139761 0.154636 0.151670 0.137991 0.134193 0.134228 0.209242 0.170851 0.152284 0.151383 0.142908 -0.00000 -0.3236 -1.4499 -2.5877 2.9838 -128.4202 -124.6199 -144.7231 -9.7040 -10.6211 -2.4215 4.1676 7.9678 -12.1354 -9.7040 -10.6211 -2.4215 -36.7738 18.0605 13.6412 24.3464 -26.7238 -46.0575 -2.1371 17.6352 -9.7205 -19.5205 -5085.7523 -2830.1139 -1034.4998 -369.6004 -220.7640 30.5884 4.4547 -25.2503 -11.3397 -1137.8882 -1006.5247 -642.0893 75.9289 -70.5793 -32.8600 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-05-04T00:00:00.000 0 Single Point fluoxastrobin_E CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1274.7265072 RMSD=6.612e-09 Dipole=-0.6397095,-0.9378192,-0.2989355 Quadrupole=-6.9900045,6.3738838,0.6161208,-8.0645767,-4.0851618,-7.3509414 PG=C01 [X(C15H13F1N4O5)] 0 2.3276982538 0.850667109 1.0130012427 0 1.1740763448 1.0711161206 -2.0584320439 0 -0.2227141181 0.2128216658 1.5732630742 0 1.3427141619 -1.676421268 -1.7099173766 0 -2.2154797222 2.9051718252 -0.9462083448 0 4.1405224578 -1.2483508551 0.6173361423 0 0.2105373249 -0.9559229477 -1.3061714044 0 -1.1021536112 2.2586147886 -1.4449875668 0 0.3103710996 -2.0574764133 1.7536430502 0 2.5052550365 -2.7185071583 1.2944936847 0 -1.9373085898 0.3760810055 -0.0930388908 0 -1.5378850984 -0.0582561197 1.1729299303 0 -0.9831396759 1.0537740234 -1.0165618161 0 0.2110970731 0.318293045 -1.4969623885 0 2.4333222343 0.3966995564 -2.2541827853 0 -3.2719673837 0.1866324274 -0.4634055373 0 2.1563059374 -1.0230694169 -2.6940927077 0 -2.4256567422 -0.6572746369 2.0550557613 0 -4.1699647875 -0.4275249377 0.4025780506 0 -3.7477495807 -0.8467473307 1.6638716587 0 0.6994753405 -0.7748531988 1.532356424 0 1.9956073833 -0.4267074095 1.2626605702 0 3.0041820672 -1.4221955372 1.0277707258 0 1.2151736352 -2.9739914331 1.6162274149 0 -2.2262904907 4.2580535607 -1.4117423281 0 2.9973192017 0.4160196536 -1.3194569966 0 2.9645588998 0.9669721372 -3.0160469221 0 -3.5979238043 0.5305490782 -1.4368221063 0 1.6363468902 -1.0351346137 -3.6588739566 0 3.0722036989 -1.611133268 -2.7567821087 0 -2.0692729052 -0.9745074756 3.0256054038 0 -5.1993808064 -0.5729447374 0.0967494724 0 -4.4460362331 -1.3194341131 2.3447529658 0 3.156066418 -3.4765868258 1.129923553 0 0.9507164798 -4.0152424439 1.7679838206 0 -1.3425734407 4.7947721027 -1.0569354166 0 -2.2667823188 4.2909516899 -2.5039141177 0 -3.1284696502 4.6989406593 -0.9878955036