Gaussian 16 GINC-PIMPOLLAR MLEIFERM Optimization CONF7 gas EM64L-G16RevC.01 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 100 100 682 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C19H11F5N2O2)] C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 383.2075159999998 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7684,-.8609,-1.4337;-2.3937,-.5779,-.5979;-3.5975,-1.2186,-.3427;-4.0903,-2.3281,-1.2251;-4.3789,-.8318,.7388;-3.9471,.188,1.57;-2.7423,.828,1.3317;-2.3999,1.6199,1.9842;-1.9803,.436,.2468;-.7388,.9927,.025;-5.1793,-1.9619,-1.9101;-4.4317,-3.4013,-.5029;-3.1758,-2.7202,-2.1147;-4.5527,.4855,2.415;1.6673,4.5804,-1.1819;.7006,4.1151,-1.0482;.6566,2.8102,-.5712;-.6301,2.2664,-.424;-1.738,2.9045,-.6993;-1.6638,4.1478,-1.1514;-2.6086,4.6327,-1.3667;-.4633,4.803,-1.3454;-.4371,5.817,-1.7168;-5.3192,-1.3256,.944;1.9857,2.1634,-.2951;3.0042,2.7952,-.4866;1.9665,.885,.158;6.0641,-2.6563,1.1905;5.0928,-1.7717,.9497;5.4154,-.4916,.556;6.451,-.2002,.4492;4.406,.423,.2919;4.6674,1.4198,-.0188;3.0644,.0644,.4196;2.7963,-1.2402,.8352;1.5116,-1.6057,.9752;3.7773,-2.1674,1.1009;3.5181,-3.1696,1.4135;1.0604,.4601,.2832; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4732522/Gau-27764.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4732522/" chk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/gas/CONF7/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF7 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.0815 1.3874 1.383 1.5008 1.3892 1.3376 1.3378 1.3347 1.3847 1.0817 1.3849 1.0814 1.0817 1.3825 1.3786 1.3549 1.0812 1.39 1.3843 1.4047 1.5037 1.3078 1.325 1.0836 1.3813 1.0802 1.2137 1.3564 1.3955 1.0086 1.3356 1.3776 1.3821 1.0811 1.3875 1.0763 1.3945 1.3952 1.343 1.3757 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 121.5346 119.4122 119.0495 121.2083 120.1794 118.6103 111.4746 111.0635 112.5853 106.7574 107.2741 107.3914 119.7992 120.632 119.5666 120.5587 119.8023 119.6385 120.6577 118.9087 120.4333 121.5006 117.8406 120.5353 120.3429 118.3454 120.7536 120.901 115.3652 116.0313 128.6001 118.1741 117.4163 124.4083 118.8255 116.0313 122.7978 121.1708 117.702 121.3267 120.9713 119.2592 117.0146 123.726 127.2776 116.8284 115.8346 119.7824 118.8735 121.3441 120.2 119.7715 120.0281 119.2565 120.8642 119.8789 126.0555 117.0312 116.9102 117.9962 123.4132 118.5899 117.6904 121.6723 120.637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 38 -0.5058 -179.9743 -179.7977 0.7338 -179.6748 -3.6959 -0.3677 175.6112 -111.8385 129.2457 8.7745 67.6382 -51.2777 -171.7488 -0.5991 179.9419 179.9187 0.4597 0.0871 -179.6666 179.5519 -0.2018 -179.5488 0.2774 0.2052 -179.9685 -0.1361 -176.0077 179.6906 3.8189 111.1099 -72.8706 176.8972 -3.504 -179.869 -0.4819 0.1148 179.5019 179.9849 0.0068 0.0015 -179.9767 179.3741 -0.1942 0.0788 -179.4895 0.5201 -179.3332 179.8115 -0.0418 -179.4285 0.1428 179.8752 -0.007 -0.0624 179.9159 -179.9387 0.0396 176.6939 -0.368 -3.1521 179.7859 1.6505 -177.6831 178.7376 -0.596 -0.4695 179.3092 179.6357 -0.5857 -179.4456 0.3572 0.4501 -179.747 -179.7648 0.002 0.0142 179.781 -178.6678 0.6665 1.0975 -179.5682 -1.1002 178.5779 179.504 -0.818 0.2719 -179.5331 179.9481 0.1431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 710 A 682 A 1096 710 2523.2663495607 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 682 RedAO= T EigKep= 1.03D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.53D-07 NBFU= 678 Berny optimization. local minimum Step number 35 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00131 0.00291 0.00489 0.00695 0.01190 0.01595 0.01680 0.01850 0.02028 0.02096 0.02176 0.02199 0.02245 0.02260 0.02277 0.02282 0.02288 0.02291 0.02300 0.02305 0.02311 0.02316 0.02325 0.02335 0.02344 0.02357 0.02376 0.02431 0.02489 0.02545 0.02680 0.04013 0.05275 0.10530 0.11719 0.14955 0.15462 0.15880 0.15922 0.15995 0.16002 0.16003 0.16012 0.16024 0.16032 0.16156 0.20221 0.20942 0.22104 0.22278 0.22436 0.22947 0.23287 0.23474 0.24113 0.24183 0.24496 0.24729 0.24960 0.24989 0.24993 0.25059 0.25469 0.25820 0.25924 0.27149 0.31250 0.32376 0.35581 0.35662 0.35777 0.35814 0.35826 0.35849 0.35864 0.35940 0.35986 0.36083 0.36863 0.38939 0.40113 0.42149 0.43467 0.43916 0.44120 0.44418 0.45443 0.45955 0.46233 0.46880 0.47206 0.47836 0.48160 0.48277 0.48558 0.48719 0.49126 0.49293 0.50512 0.51143 0.53931 0.56343 0.57122 0.57647 0.58366 0.58921 0.59870 0.64909 0.74510 0.98520 -1.93679690e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.04237 2.62880 2.62440 2.84399 2.63856 2.56546 2.55601 2.55490 2.62819 2.04533 2.63473 2.04693 2.04610 2.62102 2.63502 2.59790 2.04636 2.63864 2.62826 2.66938 2.85712 2.48915 2.52801 2.05109 2.62436 2.04539 2.31165 2.58771 2.65060 1.91425 2.55799 2.61499 2.62206 2.04495 2.63411 2.03748 2.64897 2.64811 2.57156 2.60798 2.04328 2.11377 2.10142 2.06799 2.08455 2.11119 2.08664 1.94747 1.95592 1.96062 1.85982 1.86147 1.87244 2.08434 2.09311 2.10568 2.09991 2.09383 2.08945 2.12169 2.07960 2.08186 2.12330 2.10850 2.04842 2.11561 2.05321 2.12306 2.10692 2.01540 2.02931 2.23847 2.05339 2.05361 2.17609 2.06519 2.02211 2.14359 2.11748 2.05918 2.11685 2.10715 2.09324 2.03417 2.15576 2.22839 2.03222 2.02257 2.08615 2.06740 2.12964 2.08851 2.08595 2.10873 2.10356 2.10445 2.07518 2.19779 2.04026 2.04514 2.05595 2.15675 2.07048 2.04444 2.12713 2.11161 -0.04571 3.13904 3.09360 -0.00484 -3.13622 -0.07950 0.00764 3.06437 -1.62251 2.57656 0.46694 1.47654 -0.60758 -2.71719 -0.00276 -3.13367 -3.10114 0.05113 0.00778 -3.13259 3.13861 -0.00175 -3.13901 -0.00509 0.00135 3.13528 -0.00274 -3.06227 3.13136 0.07183 1.08894 -2.13399 -3.00515 0.15098 -3.13993 0.00095 -0.00039 3.14049 3.14006 -0.00100 0.00061 -3.14045 -3.12673 -0.00079 0.01568 -3.14157 -0.02609 3.11167 3.11467 -0.03074 3.12762 0.00168 -3.14138 -0.00142 0.00030 3.14137 3.14018 -0.00193 -3.13471 0.00627 0.00291 -3.13929 -0.02645 3.11583 3.11575 -0.02515 0.00020 3.14132 3.14153 -0.00053 3.14120 -0.00050 -0.00014 3.14134 3.14085 0.00042 -0.00122 3.14154 -3.14057 0.00033 0.00218 -3.14011 -0.00232 3.13991 3.13990 -0.00105 0.00096 -3.14052 -3.13999 0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00003 0.00014 0.00016 0.00002 0.00003 0.00003 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00005 -0.00004 -0.00007 -0.00014 -0.00017 -0.00012 -0.00016 0.00001 0.00004 0.00002 -0.00000 -0.00002 -0.00002 -0.00005 -0.00005 -0.00002 0.00018 -0.00006 0.00014 0.00028 0.00024 0.00008 0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00005 -0.00002 0.00002 0.00003 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00004 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 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0.00022 0.00019 0.00005 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00000 -0.00005 -0.00001 0.00001 0.00003 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 2.04237 2.62882 2.62439 2.84399 2.63854 2.56548 2.55598 2.55490 2.62820 2.04534 2.63472 2.04693 2.04610 2.62103 2.63503 2.59786 2.04636 2.63863 2.62827 2.66940 2.85712 2.48916 2.52801 2.05109 2.62436 2.04539 2.31165 2.58771 2.65059 1.91424 2.55801 2.61499 2.62206 2.04495 2.63411 2.03748 2.64898 2.64811 2.57157 2.60798 2.04328 2.11375 2.10145 2.06799 2.08456 2.11119 2.08664 1.94746 1.95593 1.96062 1.85983 1.86145 1.87245 2.08434 2.09312 2.10567 2.09991 2.09382 2.08946 2.12169 2.07960 2.08186 2.12331 2.10851 2.04840 2.11563 2.05321 2.12305 2.10692 2.01541 2.02932 2.23846 2.05339 2.05362 2.17608 2.06520 2.02211 2.14359 2.11749 2.05918 2.11685 2.10716 2.09325 2.03417 2.15576 2.22840 2.03222 2.02256 2.08614 2.06739 2.12965 2.08851 2.08594 2.10873 2.10356 2.10445 2.07517 2.19779 2.04026 2.04514 2.05595 2.15676 2.07048 2.04444 2.12713 2.11162 -0.04572 3.13903 3.09360 -0.00483 -3.13621 -0.07949 0.00764 3.06436 -1.62250 2.57656 0.46693 1.47655 -0.60758 -2.71720 -0.00276 -3.13366 -3.10114 0.05115 0.00777 -3.13258 3.13859 -0.00176 -3.13902 -0.00508 0.00134 3.13527 -0.00274 -3.06226 3.13136 0.07184 1.08868 -2.13425 -3.00486 0.15130 -3.13990 0.00098 -0.00037 3.14051 3.14007 -0.00099 0.00062 -3.14045 -3.12674 -0.00084 0.01567 3.14157 -0.02626 3.11148 3.11451 -0.03094 3.12761 0.00172 -3.14137 -0.00141 0.00028 3.14135 3.14016 -0.00196 -3.13472 0.00644 0.00286 -3.13917 -0.02623 3.11603 3.11580 -0.02513 0.00020 3.14132 3.14154 -0.00053 3.14120 -0.00050 -0.00014 3.14134 3.14086 0.00042 -0.00121 3.14153 -3.14060 0.00033 0.00213 -3.14013 -0.00231 3.13994 3.13989 -0.00106 0.00096 -3.14052 -3.13998 0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.000985 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.906122e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.0808 1.3911 1.3888 1.505 1.3963 1.3576 1.3526 1.352 1.3908 1.0823 1.3942 1.0832 1.0827 1.387 1.3944 1.3748 1.0829 1.3963 1.3908 1.4126 1.5119 1.3172 1.3378 1.0854 1.3888 1.0824 1.2233 1.3694 1.4026 1.013 1.3536 1.3838 1.3875 1.0821 1.3939 1.0782 1.4018 1.4013 1.3608 1.3801 1.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 121.1101 120.4026 118.4872 119.4362 120.9621 119.5559 111.5818 112.0658 112.3353 106.5599 106.6541 107.2831 119.4239 119.9266 120.6466 120.3159 119.9674 119.7168 121.5641 119.1525 119.282 121.6562 120.8079 117.366 121.2152 117.64 121.6425 120.7174 115.4741 116.2708 128.2551 117.6503 117.663 124.6809 118.3266 115.8585 122.8186 121.3229 117.9823 121.2868 120.7309 119.934 116.5495 123.5161 127.6774 116.4377 115.8848 119.5273 118.4531 122.0196 119.6627 119.5159 120.8213 120.525 120.576 118.8989 125.9239 116.8983 117.1778 117.7974 123.5728 118.6297 117.1378 121.8757 120.9865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 -2.6189 179.8539 177.2501 -0.2772 -179.6923 -4.5548 0.4377 175.5753 -92.9629 147.6257 26.7539 84.5996 -34.8118 -155.6836 -0.1579 -179.5458 -177.6822 2.9298 0.4456 -179.4839 179.829 -0.1004 -179.8522 -0.2915 0.0775 179.6381 -0.1572 -175.455 179.4136 4.1158 62.3917 -122.2684 -172.1824 8.6504 -179.9045 0.0545 -0.0224 179.9366 179.9124 -0.0574 0.035 -179.9348 -179.1485 -0.0454 0.8984 180.0014 -1.4951 178.2858 178.4577 -1.7613 179.1995 0.0965 -179.9879 -0.0811 0.0173 179.9873 179.9192 -0.1108 -179.6058 0.3594 0.1666 -179.8683 -1.5155 178.5242 178.5192 -1.4411 0.0113 179.9843 179.9967 -0.0303 179.9775 -0.0289 -0.0081 179.9855 179.9572 0.0242 -0.0701 179.9969 -179.9413 0.019 0.1246 -179.9151 -0.133 179.9035 179.9031 -0.0604 0.055 -179.9387 -179.9082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0381264603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 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3.361841 3.743108 2.057688 2.501963 2.228241 3.881835 4.544067 0.000000 C19H11F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 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0.2472399 0.0910938 0.0728225 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= 682 682 682 682 682 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 682 RedAO= T EigKep= 1.12D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.74D-07 NBFU= 678 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= 679 679 679 679 679 MxSgAt= 39 MxSgA2= 39. 1 -5.45059163e-01 1.19103949e+00 7.74611641e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 6 6 6 6 6 6 1 6 8 9 9 9 1 1 6 6 6 7 6 1 6 1 1 6 8 7 9 6 6 1 6 1 6 6 9 6 1 1 -0.000151689 -0.000484470 -0.000312723 0.003923124 -0.002000040 -0.004570920 0.000032032 0.001228124 0.000960468 0.006140495 0.008764376 0.007042268 -0.005424831 -0.002473463 0.001693646 -0.003034230 0.001708864 0.003845689 0.001435216 0.003086206 0.004337427 0.001290737 0.000798343 -0.000712724 -0.006556388 -0.003320162 0.001269491 0.010614301 -0.008944136 0.002618023 -0.013296025 0.004352350 -0.008615511 -0.004335248 -0.013179873 0.007848328 0.010078950 -0.003934928 -0.009781329 -0.000833837 0.000348684 0.001150629 0.001625851 -0.000870886 0.000342612 0.003946813 0.004447674 -0.001308677 0.001652157 -0.000173268 -0.000069643 0.004853170 0.004555958 -0.001074776 -0.011104460 -0.004431916 0.000871906 -0.005141469 0.007836709 -0.003112607 -0.001533187 0.000809646 -0.000391780 0.000777460 0.004318399 -0.001414245 -0.000052935 0.001400198 -0.000515627 -0.000603085 -0.001487294 -0.000948226 -0.009470222 0.002759459 -0.000738023 0.015189303 0.007364111 -0.002320350 -0.002141887 -0.005883730 0.001965499 0.009708846 -0.009167184 0.002895458 -0.005799319 0.005271429 -0.001461418 0.004985248 0.002546067 -0.000942403 0.001185100 -0.000854697 0.000188927 0.003652020 0.004769504 -0.001427074 -0.001713344 0.001414100 -0.000503088 0.001038266 -0.000290477 0.000090435 0.006996747 0.000525530 -0.000205717 -0.012781694 -0.003413628 0.001031668 -0.001638611 -0.006018329 0.001886273 -0.000097224 -0.000174261 0.000058357 -0.003416151 -0.001202989 0.000329756 0.015189303 0.004805122 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1490.28784800857 -1490.28785307140 -0.000005062820 -1490.28785306615 0.000000005243 -1490.28785310605 -0.000000039895 -1490.28785310751 -0.000000001467 -1490.28785310824 -0.000000000728 -1490.28785310836 -0.000000000122 -1490.28785310852 -0.000000000161 -1490.28785311 8 1.484971657062e+03 -8.521936830481e+03 3.034706750442e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 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) PT129289.800S Mon Feb 6 18:22:50 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.140614 0.835682 -1.218270 0.845595 0.471593 -0.344651 0.424887 0.130154 -1.318335 0.058135 -0.054432 -0.074412 -0.139771 0.138174 0.164033 0.403801 0.287730 -0.584692 0.157206 -0.092576 0.136161 -0.457101 0.134939 0.144937 -0.149853 -0.322163 -0.191086 -0.181231 -0.372337 -0.077958 0.137178 0.235490 0.181951 0.793421 -0.904126 -0.169164 0.304840 0.145399 0.380241 -0.00000 -24.72299 -24.72198 -24.71754 -24.71600 -24.70086 -19.20553 -19.11131 -14.37171 -14.34039 -10.44061 -10.30743 -10.30520 -10.28485 -10.27712 -10.27042 -10.24757 -10.24052 -10.22517 -10.22267 -10.21693 -10.21298 -10.20944 -10.20901 -10.20857 -10.20489 -10.20378 -10.19909 -10.19670 -1.32697 -1.25362 -1.24117 -1.23987 -1.23583 -1.12968 -1.06716 -0.97953 -0.96671 -0.90117 -0.88576 -0.84304 -0.82064 -0.80256 -0.78312 -0.77954 -0.77067 -0.72531 -0.69385 -0.68874 -0.66868 -0.65610 -0.64907 -0.63453 -0.61096 -0.60513 -0.60509 -0.59963 -0.59027 -0.57173 -0.56384 -0.54853 -0.53181 -0.53035 -0.51558 -0.51361 -0.50850 -0.50065 -0.49735 -0.48462 -0.48275 -0.47972 -0.47511 -0.46825 -0.46569 -0.46266 -0.45854 -0.44851 -0.44601 -0.44392 -0.43866 -0.43026 -0.42788 -0.42480 -0.42354 -0.41134 -0.40401 -0.40114 -0.40004 -0.38711 -0.38466 -0.38431 -0.37276 -0.33136 -0.31504 -0.31177 -0.29310 -0.28956 -0.28207 -0.27948 -0.26792 -0.24135 -0.08117 -0.05523 -0.05085 -0.03622 -0.03523 -0.01961 -0.00953 0.00096 0.00583 0.01602 0.01661 0.02082 0.02462 0.02941 0.03167 0.03353 0.03505 0.04029 0.04448 0.04572 0.05451 0.05617 0.06086 0.06387 0.06939 0.07148 0.07345 0.07890 0.08017 0.08428 0.08882 0.09214 0.09664 0.10003 0.10048 0.10796 0.10894 0.11168 0.11602 0.11642 0.12162 0.12431 0.12602 0.12995 0.13018 0.13428 0.13564 0.13945 0.14278 0.14433 0.14583 0.14939 0.15419 0.15488 0.15856 0.16093 0.16330 0.16766 0.16977 0.17134 0.17535 0.17738 0.18170 0.18321 0.18430 0.18770 0.19074 0.19296 0.19623 0.19647 0.19849 0.19971 0.20559 0.20633 0.21062 0.21251 0.21316 0.21631 0.21841 0.21932 0.22126 0.22605 0.22846 0.23063 0.23274 0.23521 0.23738 0.23762 0.24559 0.24868 0.24938 0.25071 0.25394 0.25755 0.26270 0.26545 0.26856 0.27159 0.27391 0.27726 0.28140 0.28298 0.28579 0.29062 0.29275 0.29317 0.29943 0.30158 0.30545 0.30717 0.31041 0.31176 0.31687 0.32706 0.33078 0.33434 0.33767 0.34151 0.34599 0.35193 0.35377 0.35794 0.35899 0.36222 0.36842 0.36992 0.37401 0.38052 0.38337 0.38556 0.38799 0.38996 0.39884 0.40153 0.40280 0.40593 0.40798 0.41509 0.42461 0.42841 0.43658 0.43860 0.44096 0.45256 0.46060 0.46608 0.47211 0.47865 0.47959 0.48233 0.48524 0.49168 0.50676 0.51592 0.51689 0.51955 0.52449 0.52551 0.53157 0.53657 0.54105 0.55108 0.55196 0.56024 0.56259 0.56724 0.56972 0.58418 0.58689 0.59252 0.59619 0.60143 0.60504 0.60938 0.61447 0.61819 0.61830 0.62397 0.63345 0.63806 0.63830 0.64547 0.64753 0.65734 0.66215 0.66624 0.67956 0.68369 0.68950 0.69110 0.69483 0.70325 0.70422 0.70767 0.70825 0.71386 0.71846 0.72362 0.72947 0.73198 0.74066 0.74570 0.75463 0.76303 0.76868 0.77813 0.78197 0.79028 0.79812 0.80085 0.81053 0.82175 0.82990 0.83569 0.83886 0.84998 0.85034 0.85303 0.87401 0.88062 0.88468 0.89107 0.89998 0.90804 0.90877 0.91245 0.92212 0.93348 0.93641 0.93911 0.94763 0.95529 0.96109 0.97056 0.97584 0.98847 0.99085 0.99466 1.00160 1.00732 1.01921 1.02364 1.03509 1.04274 1.04966 1.05520 1.05746 1.05901 1.06196 1.07309 1.07885 1.09533 1.09909 1.10088 1.11600 1.12187 1.13356 1.14417 1.14686 1.15013 1.16175 1.16577 1.18954 1.19224 1.19643 1.21737 1.23929 1.24747 1.25056 1.26931 1.29245 1.30140 1.30763 1.32362 1.34490 1.35270 1.35616 1.37372 1.39437 1.40079 1.40757 1.41134 1.41559 1.42367 1.42879 1.43887 1.44406 1.45305 1.45841 1.46981 1.48135 1.48528 1.48706 1.49311 1.49973 1.50487 1.51252 1.51496 1.51660 1.51974 1.52341 1.52790 1.53399 1.54148 1.54364 1.54984 1.55413 1.55775 1.56743 1.57189 1.57635 1.57951 1.58312 1.58735 1.59348 1.61425 1.62172 1.63713 1.65633 1.66030 1.66594 1.66847 1.69085 1.69580 1.70113 1.70840 1.72179 1.72572 1.73372 1.73999 1.74749 1.75340 1.77982 1.78830 1.79090 1.80812 1.81356 1.83405 1.83834 1.84762 1.85964 1.86626 1.88563 1.89572 1.89983 1.90606 1.91149 1.91795 1.92465 1.93044 1.93773 1.94282 1.95565 1.96311 1.97015 1.97523 1.98336 1.98888 2.00195 2.00265 2.00689 2.01466 2.01630 2.02807 2.03589 2.04591 2.05343 2.06230 2.06943 2.09007 2.09263 2.10642 2.12645 2.13567 2.14526 2.15846 2.16989 2.17744 2.19086 2.22457 2.23567 2.25432 2.25756 2.26810 2.27570 2.30846 2.32763 2.34927 2.35318 2.38770 2.39430 2.41047 2.41234 2.42627 2.43616 2.45685 2.46235 2.47783 2.51257 2.54543 2.56044 2.57734 2.60110 2.62284 2.62698 2.63303 2.67030 2.68016 2.68361 2.69697 2.70193 2.70548 2.70978 2.71577 2.72324 2.73166 2.73262 2.74124 2.74826 2.75144 2.75371 2.75623 2.76964 2.77291 2.78252 2.78560 2.79013 2.81430 2.82511 2.82859 2.84212 2.85053 2.85264 2.86064 2.86201 2.87174 2.87950 2.91621 2.92169 2.92761 2.93257 2.94418 2.97209 2.97341 2.99091 3.01594 3.02407 3.03030 3.05690 3.07469 3.08023 3.09409 3.10242 3.11589 3.16249 3.17180 3.18300 3.20973 3.25208 3.25857 3.28290 3.33338 3.34305 3.35120 3.35192 3.36200 3.38761 3.41679 3.44047 3.48254 3.48968 3.49203 3.50815 3.54080 3.57081 3.61001 3.61994 3.63843 3.67173 3.68023 3.71133 3.71482 3.74376 3.74698 3.75169 3.76280 3.76339 3.76906 3.77574 3.77858 3.78310 3.84303 3.85985 3.88905 3.91417 3.91590 3.92051 3.93760 3.95075 3.95527 3.95677 3.97057 3.97525 3.99864 4.01410 4.08470 4.09564 4.09934 4.11377 4.12070 4.14262 4.14880 4.16763 4.18281 4.19571 4.21407 4.30720 4.44129 4.51027 4.69136 4.81873 4.82548 4.83307 4.86671 4.90761 4.93252 4.94068 5.06075 5.12954 5.13675 5.19486 5.31193 5.51217 5.80923 5.89501 6.31202 6.31888 6.32195 6.34930 6.36242 6.38238 6.39691 6.40849 6.43538 6.46000 6.46874 6.71517 6.72650 6.74188 6.78809 23.49841 23.54124 23.62517 23.67335 23.85523 23.87674 23.89731 23.92221 23.93424 23.94585 23.96306 24.01929 24.03645 24.05460 24.07160 24.08456 24.12203 24.16639 24.16850 35.65694 35.68909 49.94942 50.05337 66.75040 66.76204 66.78502 66.79552 66.81265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.151596 -0.107692 -0.293580 0.860494 0.108898 -0.211777 0.684318 0.139068 -1.261037 0.031085 -0.061930 -0.108142 -0.118189 0.140639 0.169008 -0.214897 0.921719 -0.876434 0.090863 -0.142940 0.142725 -0.218928 0.137673 0.149684 -0.113978 -0.320548 -0.217362 -0.189100 -0.282586 -0.206148 0.141112 0.225593 0.187006 1.086951 -0.909275 -0.172643 0.115711 0.147860 0.395183 -0.00000 -2.86159059e-01 4.68979898e-01 9.23332292e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7273 1.1920 2.3469 2.7309 -180.7174 -147.1620 -156.0888 -2.3457 -6.7471 -6.3615 -19.3947 14.1607 5.2340 -2.3457 -6.7471 -6.3615 -20.6276 25.0087 -5.7229 -67.8710 23.6237 24.7730 -17.6829 -30.4310 9.4455 18.3922 -12617.5542 -3887.7559 -878.6241 322.6566 -98.0604 -139.6020 -14.5091 87.4861 -13.4272 -2832.1505 -2133.5744 -887.2599 -115.6889 13.0602 33.5363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1490.2878531 9.235E-9 3.915E-6 -11.6501504,6.5450968,5.1050536,-2.3443734,-8.2518636,-6.4516879 C01 [X(C19H11F5N2O2)] -0.4392437 0.7568906 0.6233405 -0.000000837 -0.000000548 0.000000101 0.000007449 0.000005352 0.000003685 -0.000003106 -0.000001465 0.000003329 -0.000001168 -0.000017463 0.000003794 0.000000610 0.000001040 -0.000006541 0.000002297 0.000002386 0.000002945 -0.000001134 -0.000000763 0.000000918 0.000000888 0.000000189 0.000000339 -0.000008058 -0.000004079 -0.000004976 0.000007820 0.000015390 -0.000005084 -0.000004259 0.000003938 -0.000001509 0.000004725 0.000010582 -0.000002035 -0.000001838 0.000000646 -0.000000047 -0.000000202 -0.000000520 0.000000134 -0.000000487 0.000000242 -0.000000465 0.000001543 -0.000003096 0.000002033 0.000004116 0.000005401 -0.000002571 -0.000004670 -0.000020095 0.000006960 -0.000000404 0.000002125 0.000000880 0.000000369 0.000000185 -0.000000312 -0.000000421 0.000000255 0.000000586 -0.000002968 0.000001332 -0.000000295 0.000000291 -0.000000230 -0.000000437 -0.000000461 -0.000000661 0.000001086 -0.000002883 0.000000122 0.000000584 0.000002087 -0.000000140 -0.000001905 0.000001255 0.000001030 0.000003563 0.000002926 -0.000002406 0.000000990 -0.000002095 0.000003222 -0.000002092 0.000000799 -0.000001338 0.000000504 -0.000000014 0.000000158 -0.000000431 0.000001125 0.000000554 0.000000086 0.000000055 -0.000000432 -0.000000452 -0.000003251 0.000001910 -0.000001803 0.000002767 -0.000000172 -0.000000788 -0.000002337 -0.000000251 0.000000514 -0.000001366 -0.000000818 0.000000662 0.000000574 0.000000081 -0.000000332 0.000000265 -0.000001664 -0.000001616 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3464,.0484,-1.717;-2.6443,-.1811,-.7038;-3.7912,-.9238,-.4426;-4.6632,-1.3651,-1.5871;-4.1715,-1.2211,.8676;-3.3891,-.7701,1.9252;-2.2399,-.0196,1.6804;-1.6149,.3397,2.4883;-1.8853,.2652,.3701;-.6793,.9339,.1634;-5.6603,-.4757,-1.827;-5.2584,-2.5549,-1.3429;-3.9708,-1.4917,-2.7414;-3.6714,-1.0029,2.9448;1.5811,4.3357,-1.7345;.6254,3.8983,-1.4738;.6345,2.6663,-.8166;-.6364,2.1371,-.5002;-1.7828,2.722,-.7807;-1.7561,3.9012,-1.4118;-2.7229,4.3472,-1.6228;-.5746,4.5313,-1.7799;-.5924,5.4858,-2.2899;-5.0632,-1.8065,1.0513;1.9942,2.0682,-.535;3.0052,2.6494,-.9044;2.0109,.8776,.1414;6.1939,-2.3393,1.8301;5.1937,-1.5326,1.4044;5.4991,-.3801,.702;6.5334,-.1346,.4995;4.469,.4503,.2635;4.6884,1.3525,-.2845;3.1309,.1273,.5287;2.887,-1.0522,1.2449;1.5926,-1.3769,1.5111;3.8852,-1.8943,1.6912;3.6491,-2.7955,2.24;1.1099,.4898,.3941; Gaussian 16 GINC-PIMPOLLAR MLEIFERM Optimization CONF7 gas EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3464,.0484,-1.717;-2.6443,-.1811,-.7038;-3.7912,-.9238,-.4426;-4.6632,-1.3651,-1.5871;-4.1715,-1.2211,.8676;-3.3891,-.7701,1.9252;-2.2399,-.0196,1.6804;-1.6149,.3397,2.4883;-1.8853,.2652,.3701;-.6793,.9339,.1634;-5.6603,-.4757,-1.827;-5.2584,-2.5549,-1.3429;-3.9708,-1.4917,-2.7414;-3.6714,-1.0029,2.9448;1.5811,4.3357,-1.7345;.6254,3.8983,-1.4737;.6345,2.6663,-.8166;-.6364,2.1371,-.5002;-1.7828,2.722,-.7807;-1.7561,3.9012,-1.4118;-2.7229,4.3472,-1.6228;-.5746,4.5313,-1.7799;-.5924,5.4858,-2.2899;-5.0632,-1.8065,1.0513;1.9942,2.0682,-.535;3.0052,2.6494,-.9044;2.0109,.8776,.1414;6.1939,-2.3393,1.8301;5.1937,-1.5326,1.4044;5.4991,-.3801,.702;6.5334,-.1346,.4995;4.469,.4503,.2635;4.6884,1.3525,-.2845;3.1309,.1273,.5287;2.887,-1.0522,1.2449;1.5926,-1.3769,1.5111;3.8852,-1.8943,1.6912;3.6491,-2.7955,2.24;1.1099,.4898,.3941; Optimization CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/gas/CONF7/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.0808 1.3911 1.3888 1.505 1.3963 1.3576 1.3526 1.352 1.3908 1.0823 1.3942 1.0832 1.0827 1.387 1.3944 1.3748 1.0829 1.3963 1.3908 1.4126 1.5119 1.3172 1.3378 1.0854 1.3888 1.0824 1.2233 1.3694 1.4026 1.013 1.3536 1.3838 1.3875 1.0821 1.3939 1.0782 1.4018 1.4013 1.3608 1.3801 1.0813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 121.1101 120.4026 118.4872 119.4362 120.9621 119.5559 111.5818 112.0658 112.3353 106.5599 106.6541 107.2831 119.4239 119.9266 120.6466 120.3159 119.9674 119.7168 121.5641 119.1525 119.282 121.6562 120.8079 117.366 121.2152 117.64 121.6425 120.7174 115.4741 116.2708 128.2551 117.6503 117.663 124.6809 118.3266 115.8585 122.8186 121.3229 117.9823 121.2868 120.7309 119.934 116.5495 123.5161 127.6774 116.4377 115.8848 119.5273 118.4531 122.0196 119.6627 119.5159 120.8213 120.525 120.576 118.8989 125.9239 116.8983 117.1778 117.7974 123.5728 118.6297 117.1378 121.8757 120.9865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 38 -2.6189 179.8539 177.2501 -0.2772 -179.6923 -4.5548 0.4377 175.5753 -92.9629 147.6257 26.7539 84.5996 -34.8118 -155.6836 -0.1579 -179.5458 -177.6822 2.9298 0.4456 -179.4839 179.829 -0.1004 -179.8522 -0.2915 0.0775 179.6381 -0.1572 -175.455 179.4136 4.1158 62.3917 -122.2684 -172.1824 8.6504 -179.9045 0.0545 -0.0224 179.9366 179.9124 -0.0574 0.035 -179.9348 -179.1485 -0.0454 0.8984 -179.9986 -1.4951 178.2858 178.4577 -1.7613 179.1995 0.0965 -179.9879 -0.0811 0.0173 179.9873 179.9192 -0.1108 -179.6058 0.3594 0.1666 -179.8683 -1.5155 178.5242 178.5192 -1.4411 0.0113 179.9843 179.9967 -0.0303 179.9775 -0.0289 -0.0081 179.9855 179.9572 0.0242 -0.0701 179.9969 -179.9413 0.019 0.1246 -179.9151 -0.133 179.9035 179.9031 -0.0604 0.055 -179.9387 -179.9082 0.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00041 0.00146 0.00305 0.00337 0.00689 0.00943 0.01102 0.01521 0.01649 0.01696 0.01709 0.01744 0.01764 0.01783 0.01968 0.02007 0.02160 0.02240 0.02290 0.02332 0.02357 0.02468 0.02489 0.02599 0.02673 0.02752 0.02883 0.02930 0.02942 0.03157 0.03244 0.03662 0.04396 0.05095 0.09810 0.10717 0.10889 0.10923 0.11582 0.11785 0.11828 0.11937 0.12060 0.12393 0.12990 0.13058 0.14134 0.16953 0.17633 0.18267 0.18366 0.18554 0.18872 0.19213 0.19320 0.19788 0.20080 0.20314 0.20642 0.21373 0.21855 0.22045 0.22451 0.23336 0.23605 0.24771 0.25247 0.26292 0.28911 0.29784 0.30853 0.31647 0.32876 0.33046 0.34526 0.34918 0.35410 0.35625 0.35786 0.36010 0.36144 0.36186 0.36278 0.36529 0.36581 0.36863 0.37427 0.38466 0.39371 0.39497 0.40846 0.42048 0.42759 0.43386 0.44538 0.44918 0.45737 0.46142 0.47061 0.47197 0.47241 0.47770 0.48240 0.50339 0.51267 0.51567 0.51980 0.57827 0.58325 0.78515 0.80693 Angle between quadratic step and forces= 76.86 degrees. 1 2 0.00023637 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.04237 2.62880 2.62440 2.84399 2.63856 2.56546 2.55601 2.55490 2.62819 2.04533 2.63473 2.04693 2.04610 2.62102 2.63502 2.59790 2.04636 2.63864 2.62826 2.66938 2.85712 2.48915 2.52801 2.05109 2.62436 2.04539 2.31165 2.58771 2.65060 1.91425 2.55799 2.61499 2.62206 2.04495 2.63411 2.03748 2.64897 2.64811 2.57156 2.60798 2.04328 2.11377 2.10142 2.06799 2.08455 2.11119 2.08664 1.94747 1.95592 1.96062 1.85982 1.86147 1.87244 2.08434 2.09311 2.10568 2.09991 2.09383 2.08945 2.12169 2.07960 2.08186 2.12330 2.10850 2.04842 2.11561 2.05321 2.12306 2.10692 2.01540 2.02931 2.23847 2.05339 2.05361 2.17609 2.06519 2.02211 2.14359 2.11748 2.05918 2.11685 2.10715 2.09324 2.03417 2.15576 2.22839 2.03222 2.02257 2.08615 2.06740 2.12964 2.08851 2.08595 2.10873 2.10356 2.10445 2.07518 2.19779 2.04026 2.04514 2.05595 2.15675 2.07048 2.04444 2.12713 2.11161 -0.04571 3.13904 3.09360 -0.00484 -3.13622 -0.07950 0.00764 3.06437 -1.62251 2.57656 0.46694 1.47654 -0.60758 -2.71719 -0.00276 -3.13367 -3.10114 0.05113 0.00778 -3.13259 3.13861 -0.00175 -3.13901 -0.00509 0.00135 3.13528 -0.00274 -3.06227 3.13136 0.07183 1.08894 -2.13399 -3.00515 0.15098 -3.13993 0.00095 -0.00039 3.14049 3.14006 -0.00100 0.00061 -3.14045 -3.12673 -0.00079 0.01568 -3.14157 -0.02609 3.11167 3.11467 -0.03074 3.12762 0.00168 -3.14138 -0.00142 0.00030 3.14137 3.14018 -0.00193 -3.13471 0.00627 0.00291 -3.13929 -0.02645 3.11583 3.11575 -0.02515 0.00020 3.14132 3.14153 -0.00053 3.14120 -0.00050 -0.00014 3.14134 3.14085 0.00042 -0.00122 3.14154 -3.14057 0.00033 0.00218 -3.14011 -0.00232 3.13991 3.13990 -0.00105 0.00096 -3.14052 -3.13999 0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00004 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00009 -0.00009 -0.00011 -0.00008 -0.00008 -0.00010 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00013 -0.00012 0.00018 0.00020 0.00003 0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00003 -0.00006 -0.00024 -0.00028 -0.00023 -0.00028 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00022 -0.00003 0.00018 0.00014 0.00012 -0.00006 -0.00008 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00000 -0.00004 -0.00002 0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00004 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00009 -0.00009 -0.00011 -0.00008 -0.00008 -0.00010 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00013 -0.00012 0.00018 0.00020 0.00003 0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00003 -0.00006 -0.00024 -0.00028 -0.00023 -0.00028 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00022 -0.00003 0.00018 0.00014 0.00012 -0.00006 -0.00008 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00000 -0.00004 -0.00002 0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 2.04237 2.62881 2.62439 2.84400 2.63855 2.56549 2.55597 2.55490 2.62820 2.04534 2.63472 2.04693 2.04610 2.62103 2.63504 2.59785 2.04636 2.63863 2.62827 2.66940 2.85712 2.48916 2.52801 2.05109 2.62436 2.04539 2.31165 2.58772 2.65059 1.91424 2.55800 2.61499 2.62206 2.04495 2.63411 2.03748 2.64898 2.64811 2.57157 2.60798 2.04328 2.11376 2.10144 2.06799 2.08457 2.11118 2.08663 1.94746 1.95593 1.96063 1.85982 1.86145 1.87245 2.08435 2.09312 2.10567 2.09990 2.09382 2.08946 2.12170 2.07960 2.08186 2.12331 2.10850 2.04841 2.11559 2.05321 2.12305 2.10692 2.01541 2.02932 2.23846 2.05340 2.05361 2.17608 2.06520 2.02211 2.14359 2.11748 2.05918 2.11685 2.10716 2.09325 2.03417 2.15576 2.22840 2.03223 2.02256 2.08615 2.06739 2.12965 2.08851 2.08595 2.10873 2.10356 2.10445 2.07518 2.19780 2.04026 2.04513 2.05595 2.15676 2.07048 2.04444 2.12713 2.11162 -0.04570 3.13904 3.09361 -0.00483 -3.13622 -0.07949 0.00764 3.06437 -1.62260 2.57647 0.46684 1.47646 -0.60766 -2.71729 -0.00276 -3.13366 -3.10115 0.05113 0.00777 -3.13258 3.13860 -0.00175 -3.13900 -0.00508 0.00135 3.13527 -0.00275 -3.06227 3.13135 0.07183 1.08882 -2.13411 -3.00497 0.15118 -3.13990 0.00099 -0.00036 3.14052 3.14007 -0.00100 0.00061 -3.14045 -3.12676 -0.00084 0.01565 3.14156 -0.02633 3.11139 3.11444 -0.03102 3.12763 0.00172 -3.14137 -0.00141 0.00028 3.14135 3.14015 -0.00196 -3.13469 0.00650 0.00288 -3.13912 -0.02631 3.11595 3.11569 -0.02524 0.00020 3.14132 3.14154 -0.00053 3.14120 -0.00051 -0.00014 3.14134 3.14086 0.00042 -0.00121 3.14154 -3.14060 0.00033 0.00214 -3.14013 -0.00230 3.13993 3.13990 -0.00105 0.00096 -3.14052 -3.13999 0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001081 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.351036e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.0808 1.3911 1.3888 1.505 1.3963 1.3576 1.3526 1.352 1.3908 1.0823 1.3942 1.0832 1.0827 1.387 1.3944 1.3748 1.0829 1.3963 1.3908 1.4126 1.5119 1.3172 1.3378 1.0854 1.3888 1.0824 1.2233 1.3694 1.4026 1.013 1.3536 1.3838 1.3875 1.0821 1.3939 1.0782 1.4018 1.4013 1.3608 1.3801 1.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 121.1101 120.4026 118.4872 119.4362 120.9621 119.5559 111.5818 112.0658 112.3353 106.5599 106.6541 107.2831 119.4239 119.9266 120.6466 120.3159 119.9674 119.7168 121.5641 119.1525 119.282 121.6562 120.8079 117.366 121.2152 117.64 121.6425 120.7174 115.4741 116.2708 128.2551 117.6503 117.663 124.6809 118.3266 115.8585 122.8186 121.3229 117.9823 121.2868 120.7309 119.934 116.5495 123.5161 127.6774 116.4377 115.8848 119.5273 118.4531 122.0196 119.6627 119.5159 120.8213 120.525 120.576 118.8989 125.9239 116.8983 117.1778 117.7974 123.5728 118.6297 117.1378 121.8757 120.9865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 -2.6189 179.8539 177.2501 -0.2772 -179.6923 -4.5548 0.4377 175.5753 -92.9629 147.6257 26.7539 84.5996 -34.8118 -155.6836 -0.1579 -179.5458 -177.6822 2.9298 0.4456 -179.4839 179.829 -0.1004 -179.8522 -0.2915 0.0775 179.6381 -0.1572 -175.455 179.4136 4.1158 62.3917 -122.2684 -172.1824 8.6504 -179.9045 0.0545 -0.0224 179.9366 179.9124 -0.0574 0.035 -179.9348 -179.1485 -0.0454 0.8984 180.0014 -1.4951 178.2858 178.4577 -1.7613 179.1995 0.0965 -179.9879 -0.0811 0.0173 179.9873 179.9192 -0.1108 -179.6058 0.3594 0.1666 -179.8683 -1.5155 178.5242 178.5192 -1.4411 0.0113 179.9843 179.9967 -0.0303 179.9775 -0.0289 -0.0081 179.9855 179.9572 0.0242 -0.0701 179.9969 -179.9413 0.019 0.1246 -179.9151 -0.133 179.9035 179.9031 -0.0604 0.055 -179.9387 -179.9082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 682 A 682 1096 710 100 100 2512.0089797779 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384099102 0.000000 1.080775 0.000000 2.157978 1.391100 0.000000 2.717081 2.501578 1.504973 0.000000 3.409261 2.425546 1.396265 2.507502 0.000000 3.875990 2.795253 2.406617 3.783303 1.390780 0.000000 3.399823 2.423686 2.780528 4.284775 2.415727 1.394239 0.000000 4.278383 3.394161 3.862995 5.367209 3.405804 2.167178 1.082749 0.000000 2.148476 1.388774 2.388883 3.769002 2.771935 2.398263 1.386985 2.136613 0.000000 2.664467 2.420045 3.674541 4.921494 4.163640 3.653883 2.376146 2.575538 1.394391 0.000000 3.356924 3.231851 2.368759 1.357583 3.167473 4.395945 4.920309 5.970942 4.430277 5.546118 0.000000 3.923906 3.588422 2.371467 1.352582 2.801143 4.166584 4.967883 6.027606 4.718637 5.950551 2.172380 0.000000 2.461723 2.762069 2.374726 1.351995 3.624637 4.757765 4.971500 6.021122 4.137378 5.015540 2.173241 2.178061 0.000000 4.959141 3.878420 3.390382 4.653193 2.147685 1.083187 2.148131 2.498021 3.380350 4.521022 5.196490 4.828207 5.714968 0.000000 5.814271 6.270374 7.628376 8.456447 8.410789 8.010331 6.725316 6.634276 5.745764 4.503694 8.694558 9.716567 8.111453 8.830837 0.000000 4.869517 5.284452 6.619812 7.462264 7.396002 7.033018 5.788659 5.777542 4.785683 3.629064 7.665927 8.733834 7.196126 7.874440 1.082886 0.000000 4.068127 4.344083 5.710983 6.701587 6.406765 5.959546 4.659564 4.625489 3.677360 2.384893 7.107562 7.890759 6.496354 6.793485 2.127261 1.396310 0.000000 2.960933 3.073629 4.396008 5.446238 5.064156 4.681035 3.460893 3.622045 2.412715 1.374751 5.816048 6.639851 5.413796 5.562226 3.357738 2.375229 1.412575 0.000000 2.888314 3.029229 4.176051 5.064698 4.896000 4.700724 3.712433 4.048393 2.714897 2.303560 5.133683 6.343605 5.136832 5.596420 3.850934 2.768318 2.418230 1.317204 0.000000 3.909701 4.237438 5.325546 6.017984 6.104766 5.968556 5.016826 5.283447 4.051249 3.527876 5.879816 7.345226 5.979685 6.833566 3.380827 2.382335 2.755781 2.279666 1.337766 0.000000 4.316299 4.621354 5.506131 6.032986 6.269523 6.262531 5.496674 5.847105 4.619117 4.360925 5.650695 7.358437 6.074699 7.098259 4.305466 3.381542 3.840241 3.240098 2.057734 1.085390 0.000000 4.820755 5.258240 6.472492 7.177878 7.282722 7.053719 5.954668 6.072013 4.953834 4.090103 7.137006 8.505515 6.981108 7.908219 2.165007 1.390816 2.422401 2.715464 2.394173 1.388753 2.161924 0.000000 5.741964 6.232233 7.397838 8.000053 8.231854 8.045253 6.984820 7.096437 6.000213 5.171711 7.838204 9.344616 7.765546 8.887367 2.521019 2.160894 3.409637 3.797242 3.366578 2.153232 2.506107 1.082375 0.000000 4.299479 3.401965 2.151490 2.704776 1.082345 2.154152 3.399981 4.308365 3.854235 5.245657 3.226822 2.516065 3.959418 2.483566 9.467488 8.442785 7.480565 6.128263 5.884226 7.041417 7.106048 8.266286 9.183134 0.000000 4.931233 5.157819 6.513888 7.564034 7.127588 6.564151 5.214797 5.015250 4.372642 2.986907 8.168948 8.638581 7.288480 7.323808 2.598300 2.470712 1.511925 2.631729 3.841061 4.265438 5.350563 3.770374 4.631529 8.205834 0.000000 6.005384 6.322059 7.692295 8.682509 8.344207 7.783725 6.427705 6.179753 5.587948 4.202164 9.257861 9.775654 8.317916 8.528245 2.358103 2.747250 2.372367 3.699581 4.790153 4.949212 6.017450 4.137984 4.786219 9.422215 1.223273 0.000000 4.809062 4.848286 6.103300 7.249860 6.569208 5.920907 4.609012 4.352410 3.950636 2.690856 8.034513 8.174812 7.050151 6.609341 3.957514 3.695000 2.451907 3.001050 4.317918 5.073986 6.128588 4.870923 5.824476 7.620705 1.369358 2.285043 0.000000 9.550841 9.444065 10.337787 11.423687 10.469849 9.711035 8.748228 8.281670 8.613179 7.793023 12.544663 11.885611 11.177506 10.017542 8.862192 8.990571 7.935202 8.492387 9.801008 10.613943 11.667902 10.297997 11.147205 11.296519 6.531147 6.521620 5.540479 0.000000 8.312350 8.228247 9.192915 10.302135 9.385729 8.632280 7.590989 7.143953 7.376513 6.489600 11.374002 10.855317 10.058657 9.013434 7.572299 7.658164 6.584057 7.147300 8.458567 9.260505 10.315425 8.954524 9.817591 10.266580 5.192595 5.254409 4.187374 1.353631 0.000000 8.221136 8.266227 9.376326 10.463365 9.708554 8.980460 7.808944 7.370039 7.419948 6.339487 11.442807 11.164001 10.137641 9.461267 6.597416 6.840460 5.937295 6.739903 8.052825 8.685424 9.764930 8.195841 8.970378 10.663905 4.450676 4.240045 3.750157 2.365064 1.383796 0.000000 9.154067 9.256333 10.397480 11.455607 10.766222 10.044533 8.853177 8.400863 8.429154 7.299135 12.418357 12.177770 11.076238 10.529515 7.035596 7.420438 6.661429 7.587252 8.885878 9.415819 10.500968 8.802854 9.494621 11.729478 5.150417 4.708499 4.648205 2.597343 2.137309 1.082142 0.000000 7.108638 7.206404 8.403366 9.492934 8.821355 8.124012 6.872926 6.478779 6.357809 5.171860 10.384104 10.306910 9.166786 8.692843 5.237198 5.447952 4.558593 5.430790 6.733196 7.312159 8.394485 6.802060 7.582527 9.827272 3.062617 2.888393 2.497905 3.634665 2.399682 1.393911 2.158639 0.000000 7.296668 7.503095 8.781259 9.825200 9.297837 8.639154 7.331129 6.960291 6.695103 5.402609 10.621589 10.739037 9.439705 9.266189 4.545067 4.940049 4.294639 5.386674 6.633189 7.021372 8.104798 6.327786 6.999575 10.337205 2.798922 2.213517 2.752469 4.512931 3.381000 2.152245 2.495987 1.078186 0.000000 5.920310 5.913273 7.068492 8.212867 7.433617 6.728017 5.494884 5.138826 5.020579 3.911720 9.121314 9.004275 7.984272 7.306556 5.023392 4.950562 3.806406 4.392124 5.708924 6.472357 7.530202 6.201287 7.107882 8.435396 2.488065 2.903532 1.402637 4.142349 2.788719 2.428136 3.412682 1.401777 2.142022 0.000000 6.113335 5.928853 6.889310 8.069889 7.070637 6.319176 5.247979 4.873428 5.027474 4.222880 9.100871 8.677679 7.944380 6.775276 6.293778 6.083898 4.811587 5.062786 6.336805 7.290650 8.297521 7.232443 8.206573 7.988250 3.701595 4.281974 2.389463 3.596398 2.361523 2.751282 3.833250 2.392300 3.371465 1.401317 0.000000 5.288437 4.928119 5.745186 6.980897 5.802010 5.035556 4.069263 3.766870 4.011687 3.509598 8.034891 7.514553 7.003408 5.468508 6.570171 6.137780 4.762740 4.621891 5.783280 6.900404 7.823678 7.101707 8.143646 6.685450 4.026891 4.903133 2.670909 4.711647 3.606017 4.112075 5.194059 3.628824 4.500870 2.365179 1.360810 0.000000 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2.228241 3.881835 4.544067 0.000000 C19H11F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 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0.2472399 0.0910938 0.0728225 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= 682 RedAO= T EigKep= 1.12D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.74D-07 NBFU= 678 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= 679 679 679 679 679 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.28785310809 -1490.28785311 1 1.484971654748e+03 -8.521936825350e+03 3.034706747626e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12113 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.59% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.78D-14 1.00D-09 XBig12= 3.51D+02 7.76D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.78D-14 1.00D-09 XBig12= 1.06D+02 2.22D+00. 117 vectors produced by pass 2 Test12= 5.78D-14 1.00D-09 XBig12= 8.64D-01 7.83D-02. 117 vectors produced by pass 3 Test12= 5.78D-14 1.00D-09 XBig12= 4.83D-03 5.59D-03. 117 vectors produced by pass 4 Test12= 5.78D-14 1.00D-09 XBig12= 1.76D-05 2.67D-04. 117 vectors produced by pass 5 Test12= 5.78D-14 1.00D-09 XBig12= 3.25D-08 9.78D-06. 59 vectors produced by pass 6 Test12= 5.78D-14 1.00D-09 XBig12= 5.23D-11 4.29D-07. 3 vectors produced by pass 7 Test12= 5.78D-14 1.00D-09 XBig12= 6.93D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 764 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.120 -13.425 283.945 -14.657 -23.615 163.557 444.591 -2.107 435.947 -23.427 -49.694 270.586 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44866.500S Mon Feb 6 19:56:27 2023 -24.72299 -24.72198 -24.71754 -24.71600 -24.70086 -19.20553 -19.11131 -14.37171 -14.34039 -10.44061 -10.30743 -10.30520 -10.28485 -10.27712 -10.27042 -10.24757 -10.24052 -10.22517 -10.22267 -10.21693 -10.21298 -10.20944 -10.20901 -10.20857 -10.20489 -10.20378 -10.19909 -10.19670 -1.32697 -1.25362 -1.24117 -1.23987 -1.23583 -1.12968 -1.06716 -0.97953 -0.96671 -0.90117 -0.88576 -0.84304 -0.82064 -0.80256 -0.78312 -0.77954 -0.77067 -0.72531 -0.69385 -0.68874 -0.66868 -0.65610 -0.64907 -0.63453 -0.61096 -0.60513 -0.60509 -0.59963 -0.59027 -0.57173 -0.56384 -0.54853 -0.53181 -0.53035 -0.51558 -0.51361 -0.50850 -0.50065 -0.49735 -0.48462 -0.48275 -0.47972 -0.47511 -0.46825 -0.46569 -0.46266 -0.45854 -0.44851 -0.44601 -0.44392 -0.43866 -0.43026 -0.42788 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.151596 -0.107693 -0.293579 0.860494 0.108898 -0.211777 0.684318 0.139068 -1.261037 0.031085 -0.061930 -0.108142 -0.118189 0.140639 0.169008 -0.214897 0.921720 -0.876434 0.090863 -0.142941 0.142725 -0.218928 0.137674 0.149684 -0.113978 -0.320548 -0.217363 -0.189100 -0.282586 -0.206148 0.141112 0.225593 0.187006 1.086951 -0.909275 -0.172643 0.115710 0.147860 0.395183 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 9 10 11 12 13 16 17 18 19 20 22 25 26 27 28 29 30 32 34 35 36 37 C C C C C C C O F F F C C C N C C C O N F C C C C C F C 0.043904 -0.293579 0.860494 0.258582 -0.071138 0.823386 -1.261037 0.031085 -0.061930 -0.108142 -0.118189 -0.045889 0.921720 -0.876434 0.090863 -0.000216 -0.081255 -0.113978 -0.320548 0.177821 -0.189100 -0.282586 -0.065035 0.412599 1.086951 -0.909275 -0.172643 0.263570 -0.00000 -2.86156133e-01 4.68980333e-01 9.23331255e-01 3.11119684e+02 -1.34253207e+01 2.83944591e+02 -1.46565022e+01 -2.36154021e+01 1.63557051e+02 -2.0629 -0.5161 -0.0002 0.0002 0.0010 1.9512 8.7970 14.2684 15.0977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7904 14.2679 15.0960 25.7286 33.6006 38.6812 62.4340 81.9431 113.9054 132.4141 150.7278 167.7581 190.8184 204.1716 235.9877 246.0344 255.3656 279.7721 320.3648 334.6350 343.4897 363.6560 379.8701 387.7201 433.1109 449.0246 457.0413 464.9471 471.9379 504.2457 513.3211 527.5114 544.7794 566.8313 574.5441 600.2704 613.1536 619.3112 657.2080 667.9781 700.7776 708.3716 720.7806 723.0899 733.0919 736.9113 751.9860 785.2635 811.5184 823.2654 830.6789 838.4082 858.0085 861.1303 904.7267 916.5213 932.8979 936.5556 973.5822 974.0859 985.1698 997.9117 1013.3270 1019.1651 1079.7767 1082.6491 1102.8823 1106.8207 1111.4182 1116.7692 1147.7610 1153.6629 1163.2294 1192.9368 1204.7021 1218.0013 1240.9719 1256.3855 1280.9286 1302.7150 1308.5922 1312.6426 1316.7104 1326.5823 1353.2027 1360.5205 1444.4370 1456.5611 1471.8128 1482.6251 1521.4865 1527.8674 1587.7948 1604.3304 1627.0974 1636.9319 1644.5760 1653.4562 1665.5625 1722.7431 3162.6143 3182.3242 3194.5559 3199.1320 3203.9738 3206.0541 3207.0550 3219.1159 3219.9846 3249.1079 3541.1308 9.4149 11.8426 9.9264 6.6319 9.2997 8.1596 7.9566 7.1413 5.9845 7.3248 8.4374 7.4960 8.7569 8.2289 7.2470 5.2464 6.2596 10.2545 8.1968 7.9602 10.2855 10.0926 8.8789 6.5177 6.6227 4.7819 3.8804 3.2913 8.3997 6.1718 8.7814 8.2252 3.3267 8.0518 11.0661 8.7258 3.7858 6.8555 7.3807 9.1400 1.4587 2.1623 5.0496 3.8191 7.6961 3.1041 7.7650 3.1890 1.9034 3.8468 1.6793 1.4731 4.6381 1.5254 7.2584 1.6176 1.8702 3.3440 2.6974 1.5120 1.3897 1.3295 1.3493 6.2883 2.7187 3.6177 2.0948 8.5772 1.9110 2.3251 1.6901 4.8522 1.5416 1.4095 1.7952 2.6000 2.8932 2.8247 1.7016 3.9607 2.2181 5.1960 3.9272 2.9516 3.2359 4.6825 2.8956 4.3445 2.9488 2.6035 2.5351 3.1077 2.5200 5.1676 7.0730 6.3000 4.3864 6.0781 5.7212 6.6284 1.0903 1.0880 1.0905 1.0922 1.0919 1.0966 1.0963 1.0935 1.0925 1.0926 1.0782 0.0004 0.0014 0.0013 0.0026 0.0062 0.0072 0.0183 0.0283 0.0457 0.0757 0.1129 0.1243 0.1879 0.2021 0.2378 0.1871 0.2405 0.4729 0.4957 0.5252 0.7150 0.7864 0.7549 0.5773 0.7320 0.5681 0.4776 0.4192 1.1023 0.9246 1.3633 1.3485 0.5817 1.5242 2.1522 1.8525 0.8386 1.5492 1.8783 2.4028 0.4221 0.6393 1.5457 1.1765 2.4369 0.9931 2.5871 1.1586 0.7385 1.5361 0.6827 0.6101 2.0117 0.6664 3.5005 0.8006 0.9589 1.7282 1.5064 0.8453 0.7947 0.7801 0.8163 3.8483 1.8676 2.4984 1.5012 6.1909 1.3908 1.7085 1.3118 3.8049 1.2290 1.1818 1.5351 2.2726 2.6251 2.6270 1.6450 3.9602 2.2379 5.2748 4.0116 3.0603 3.4912 5.1067 3.5595 5.4306 3.7636 3.3719 3.4576 4.2743 3.7432 7.8365 11.0327 9.9461 6.9898 9.7905 9.3511 11.5904 6.4251 6.4918 6.5571 6.5860 6.6040 6.6413 6.6433 6.6764 6.6738 6.7961 7.9660 0.5108 0.0366 0.1199 0.5347 0.2544 0.4788 4.2427 0.4570 2.9665 0.5623 2.0591 1.2806 1.3524 0.7618 0.3391 0.6725 0.8017 2.1172 2.0261 0.1030 3.6387 8.1374 15.4650 1.7485 4.5046 4.6528 4.0277 3.7370 22.4773 4.0797 0.6016 21.9220 5.6153 5.0339 0.3221 1.1655 6.8757 1.7671 2.6901 16.1076 37.3124 24.0430 5.3173 1.0219 11.0707 3.1732 2.0586 41.9416 22.5935 10.3779 14.9538 11.4416 6.6479 51.8071 52.8607 20.6302 25.5363 77.8086 74.6633 21.1674 0.0206 0.4076 0.8683 2.2409 82.3666 20.9099 72.3055 241.4635 73.7874 30.2070 4.9754 137.6052 39.3688 28.4752 37.7913 48.6349 94.9346 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 6 6 6 6 6 6 1 6 8 9 9 9 1 1 6 6 6 7 6 1 6 1 1 6 8 7 9 6 6 1 6 1 6 6 9 6 1 1 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 18.99840 18.99840 18.99840 1.00783 1.00783 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 12.00000 1.00783 1.00783 12.00000 15.99491 14.00307 18.99840 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 18.99840 12.00000 1.00783 1.00783 394.07407 0.99996 4.4E-4 -0.0086 -5.7E-4 0.99989 -0.01481 0.00859 0.01481 0.99985 asymmetric 1 0.01187 0.00437 0.00349 0.24724 0.09109 0.07282 705568.6 12.65 20.53 21.72 37.02 48.34 55.65 89.83 117.90 163.88 190.51 216.86 241.37 274.55 293.76 339.53 353.99 367.41 402.53 460.93 481.47 494.21 523.22 546.55 557.84 623.15 646.05 657.58 668.96 679.01 725.50 738.55 758.97 783.82 815.54 826.64 863.66 882.19 891.05 945.58 961.07 1008.26 1019.19 1037.04 1040.37 1054.76 1060.25 1081.94 1129.82 1167.59 1184.50 1195.16 1206.28 1234.48 1238.97 1301.70 1318.67 1342.23 1347.49 1400.77 1401.49 1417.44 1435.77 1457.95 1466.35 1553.56 1557.69 1586.80 1592.47 1599.08 1606.78 1651.37 1659.86 1673.63 1716.37 1733.30 1752.43 1785.48 1807.66 1842.97 1874.32 1882.77 1888.60 1894.45 1908.66 1946.96 1957.49 2078.22 2095.67 2117.61 2133.17 2189.08 2198.26 2284.48 2308.27 2341.03 2355.18 2366.18 2378.95 2396.37 2478.64 4550.30 4578.65 4596.25 4602.84 4609.80 4612.80 4614.24 4631.59 4632.84 4674.74 5094.90 0.268737 0.291610 0.292554 0.210660 -1490.019116 -1489.996243 -1489.995299 -1490.077194 182.988 87.296 172.361 0.000 0.000 0.000 0.889 2.981 43.806 0.889 2.981 36.525 181.210 81.334 92.030 1 0.593 1.987 8.267 2 0.593 1.986 7.305 3 0.593 1.986 7.193 4 0.593 1.985 6.134 5 0.594 1.983 5.605 6 0.594 1.981 5.326 7 0.597 1.972 4.379 8 0.600 1.962 3.844 9 0.607 1.938 3.201 10 0.613 1.921 2.911 11 0.618 1.902 2.663 12 0.624 1.882 2.460 13 0.634 1.853 2.220 14 0.640 1.834 2.095 15 0.655 1.786 1.833 16 0.661 1.769 1.759 17 0.666 1.754 1.693 18 0.680 1.711 1.535 19 0.706 1.635 1.308 20 0.716 1.606 1.238 21 0.722 1.589 1.196 22 0.737 1.547 1.106 23 0.750 1.513 1.040 24 0.756 1.496 1.009 25 0.794 1.398 0.849 26 0.808 1.363 0.799 27 0.815 1.345 0.775 28 0.822 1.328 0.752 29 0.829 1.312 0.732 30 0.860 1.241 0.648 31 0.868 1.220 0.626 32 0.882 1.189 0.593 33 0.900 1.151 0.555 34 0.923 1.103 0.510 35 0.931 1.086 0.496 36 0.958 1.031 0.449 37 0.972 1.004 0.428 38 0.979 0.991 0.418 0.126884e-96 -96.896593 -223.112650 0.517241e+27 26.713693 61.510552 0.784948e+11 10.894841 25.086298 0.100000e+01 0.000000 0.000000 0.307483e+09 8.487821 19.543929 0.214305e+08 7.331032 16.880324 Optimization CONF7 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7273 1.1920 2.3469 2.7309 -180.7174 -147.1620 -156.0888 -2.3457 -6.7470 -6.3615 -19.3947 14.1607 5.2340 -2.3457 -6.7470 -6.3615 -20.6276 25.0087 -5.7229 -67.8709 23.6237 24.7729 -17.6829 -30.4310 9.4455 18.3922 -12617.5536 -3887.7562 -878.6241 322.6565 -98.0603 -139.6018 -14.5091 87.4861 -13.4272 -2832.1505 -2133.5745 -887.2599 -115.6889 13.0602 33.5363 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Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 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oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/gas/CONF #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 CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 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0.000000 7.108638 7.206404 8.403366 9.492934 8.821355 8.124012 6.872926 6.478779 6.357809 5.171860 10.384104 10.306910 9.166786 8.692843 5.237198 5.447952 4.558593 5.430790 6.733196 7.312159 8.394485 6.802060 7.582527 9.827272 3.062617 2.888393 2.497905 3.634665 2.399682 1.393911 2.158639 0.000000 7.296668 7.503095 8.781259 9.825200 9.297837 8.639154 7.331129 6.960291 6.695103 5.402609 10.621589 10.739037 9.439705 9.266189 4.545067 4.940049 4.294639 5.386674 6.633189 7.021372 8.104798 6.327786 6.999575 10.337205 2.798922 2.213517 2.752469 4.512931 3.381000 2.152245 2.495987 1.078186 0.000000 5.920310 5.913273 7.068492 8.212867 7.433617 6.728017 5.494884 5.138826 5.020579 3.911720 9.121314 9.004275 7.984272 7.306556 5.023392 4.950562 3.806406 4.392124 5.708924 6.472357 7.530202 6.201287 7.107882 8.435396 2.488065 2.903532 1.402637 4.142349 2.788719 2.428136 3.412682 1.401777 2.142022 0.000000 6.113335 5.928853 6.889310 8.069889 7.070637 6.319176 5.247979 4.873428 5.027474 4.222880 9.100871 8.677679 7.944380 6.775276 6.293778 6.083898 4.811587 5.062786 6.336805 7.290650 8.297521 7.232443 8.206573 7.988250 3.701595 4.281974 2.389463 3.596398 2.361523 2.751282 3.833250 2.392300 3.371465 1.401317 0.000000 5.288437 4.928119 5.745186 6.980897 5.802010 5.035556 4.069263 3.766870 4.011687 3.509598 8.034891 7.514553 7.003408 5.468508 6.570171 6.137780 4.762740 4.621891 5.783280 6.900404 7.823678 7.101707 8.143646 6.685450 4.026891 4.903133 2.670909 4.711647 3.606017 4.112075 5.194059 3.628824 4.500870 2.365179 1.360810 0.000000 7.363592 7.162721 8.026308 9.170663 8.126619 7.364347 6.405568 5.989707 6.301328 5.582756 10.271643 9.656422 9.029177 7.711516 7.473756 7.361912 6.136421 6.442009 7.716657 8.662644 9.675026 8.557283 9.506058 8.971640 4.922688 5.306295 3.687597 2.355263 1.387532 2.424088 3.395567 2.806448 3.884626 2.450969 1.380086 2.357149 0.000000 7.726103 7.423484 8.127638 9.262131 8.094761 7.330627 6.534509 6.131962 6.595016 6.079160 10.420581 9.604116 9.196621 7.569683 8.421864 8.230603 6.947171 7.085610 8.311079 9.348768 10.321980 9.363906 10.348557 8.848495 5.839087 6.320540 4.536524 2.617605 2.163073 3.409151 4.292901 3.887660 4.965823 3.426390 2.147151 2.602566 1.081256 0.000000 4.074005 3.968532 5.169022 6.379175 5.571777 4.916550 3.624238 3.439798 3.003654 1.857831 7.190346 7.269262 6.290555 5.620866 4.420843 3.916849 2.535591 2.561845 3.838055 4.807633 5.799827 4.888550 5.921365 6.619036 2.033821 3.153110 1.012975 5.992682 4.667748 4.485179 5.460364 3.361841 3.743108 2.057688 2.501963 2.228241 3.881835 4.544067 0.000000 C19H11F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5057,.2018,-1.0922;-2.5842,-.3788,-.184;-3.6591,-1.2352,.031;-4.7607,-1.3106,-.9917;-3.7558,-1.9862,1.2041;-2.7601,-1.8774,2.169;-1.6793,-1.0191,1.9713;-.8918,-.9205,2.7078;-1.6079,-.2815,.7989;-.4646,.4906,.596;-5.7739,-.456,-.6983;-5.3063,-2.5463,-1.0605;-4.3317,-.9912,-2.2334;-2.822,-2.4622,3.0786;1.3858,4.4691,-.4193;.5017,3.9108,-.1376;.6337,2.5313,.0334;-.5477,1.8485,.3984;-1.7195,2.4222,.5793;-1.8118,3.7456,.4065;-2.7952,4.1764,.566;-.7273,4.5352,.0475;-.8403,5.6036,-.0836;-4.5958,-2.6528,1.3508;2.014,1.9579,-.1946;2.931,2.6916,-.5369;2.1582,.6111,.0068;6.5607,-2.7253,-.4209;5.5038,-1.8849,-.3256;5.6684,-.545,-.63;6.6391,-.1818,-.9411;4.5798,.3201,-.532;4.6898,1.3672,-.7646;3.3247,-.1559,-.1285;3.2229,-1.5221,.1666;2.0105,-1.9974,.5616;4.2816,-2.4029,.0782;4.1556,-3.4503,.3152;1.3264,.1054,.2873; 0.2472399 0.0910938 0.0728225 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= 682 RedAO= T EigKep= 1.12D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.74D-07 NBFU= 678 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= 679 679 679 679 679 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.28785310827 -1490.28785310818 0.000000000097 -1490.28785311 2 1.484971656331e+03 -8.521936828945e+03 3.034706749637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 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. PT495.300S Mon Feb 6 19:57:30 2023 -24.72299 -24.72198 -24.71754 -24.71600 -24.70086 -19.20553 -19.11131 -14.37171 -14.34039 -10.44061 -10.30743 -10.30520 -10.28485 -10.27712 -10.27042 -10.24757 -10.24052 -10.22517 -10.22267 -10.21693 -10.21298 -10.20944 -10.20901 -10.20857 -10.20489 -10.20378 -10.19909 -10.19670 -1.32697 -1.25362 -1.24117 -1.23987 -1.23583 -1.12968 -1.06716 -0.97953 -0.96671 -0.90117 -0.88576 -0.84304 -0.82064 -0.80256 -0.78312 -0.77954 -0.77067 -0.72531 -0.69385 -0.68874 -0.66868 -0.65610 -0.64907 -0.63453 -0.61096 -0.60513 -0.60509 -0.59963 -0.59027 -0.57173 -0.56384 -0.54853 -0.53181 -0.53035 -0.51558 -0.51361 -0.50850 -0.50065 -0.49735 -0.48462 -0.48275 -0.47972 -0.47511 -0.46825 -0.46569 -0.46266 -0.45854 -0.44851 -0.44601 -0.44392 -0.43866 -0.43026 -0.42788 -0.42480 -0.42354 -0.41134 -0.40401 -0.40114 -0.40004 -0.38711 -0.38466 -0.38431 -0.37276 -0.33136 -0.31504 -0.31177 -0.29310 -0.28956 -0.28207 -0.27948 -0.26792 -0.24135 -0.08117 -0.05523 -0.05085 -0.03622 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0.38337 0.38556 0.38799 0.38996 0.39884 0.40153 0.40280 0.40593 0.40798 0.41509 0.42461 0.42841 0.43658 0.43860 0.44096 0.45256 0.46060 0.46608 0.47211 0.47865 0.47959 0.48233 0.48524 0.49168 0.50676 0.51592 0.51689 0.51955 0.52449 0.52551 0.53157 0.53657 0.54105 0.55108 0.55196 0.56024 0.56259 0.56724 0.56972 0.58418 0.58689 0.59252 0.59619 0.60143 0.60504 0.60938 0.61447 0.61819 0.61830 0.62397 0.63345 0.63806 0.63830 0.64547 0.64753 0.65734 0.66215 0.66624 0.67956 0.68369 0.68950 0.69110 0.69483 0.70325 0.70422 0.70767 0.70825 0.71386 0.71846 0.72362 0.72947 0.73198 0.74066 0.74570 0.75463 0.76303 0.76868 0.77813 0.78197 0.79028 0.79812 0.80085 0.81053 0.82175 0.82990 0.83569 0.83886 0.84998 0.85034 0.85303 0.87401 0.88062 0.88468 0.89107 0.89998 0.90804 0.90877 0.91245 0.92212 0.93348 0.93641 0.93911 0.94763 0.95529 0.96109 0.97056 0.97584 0.98847 0.99085 0.99466 1.00160 1.00732 1.01921 1.02364 1.03509 1.04274 1.04966 1.05520 1.05746 1.05901 1.06196 1.07309 1.07885 1.09533 1.09909 1.10088 1.11600 1.12187 1.13356 1.14417 1.14686 1.15013 1.16175 1.16577 1.18954 1.19224 1.19643 1.21737 1.23929 1.24747 1.25056 1.26931 1.29245 1.30140 1.30763 1.32362 1.34490 1.35270 1.35616 1.37372 1.39437 1.40079 1.40757 1.41134 1.41559 1.42367 1.42879 1.43887 1.44406 1.45305 1.45841 1.46981 1.48135 1.48528 1.48706 1.49311 1.49973 1.50487 1.51252 1.51496 1.51660 1.51974 1.52341 1.52790 1.53399 1.54148 1.54364 1.54984 1.55413 1.55775 1.56743 1.57189 1.57635 1.57951 1.58312 1.58735 1.59348 1.61425 1.62172 1.63713 1.65633 1.66030 1.66594 1.66847 1.69085 1.69580 1.70113 1.70840 1.72179 1.72572 1.73372 1.73999 1.74749 1.75340 1.77982 1.78830 1.79090 1.80812 1.81356 1.83405 1.83834 1.84762 1.85964 1.86626 1.88563 1.89572 1.89983 1.90606 1.91149 1.91795 1.92465 1.93044 1.93773 1.94282 1.95565 1.96311 1.97015 1.97523 1.98336 1.98888 2.00195 2.00265 2.00689 2.01466 2.01630 2.02807 2.03589 2.04591 2.05343 2.06230 2.06943 2.09007 2.09263 2.10642 2.12645 2.13567 2.14526 2.15846 2.16989 2.17744 2.19086 2.22457 2.23567 2.25432 2.25756 2.26810 2.27570 2.30846 2.32763 2.34927 2.35318 2.38770 2.39430 2.41047 2.41234 2.42627 2.43616 2.45685 2.46235 2.47783 2.51257 2.54543 2.56044 2.57734 2.60110 2.62284 2.62698 2.63303 2.67030 2.68016 2.68361 2.69697 2.70193 2.70548 2.70978 2.71577 2.72324 2.73166 2.73262 2.74124 2.74826 2.75144 2.75371 2.75623 2.76964 2.77291 2.78252 2.78560 2.79013 2.81430 2.82511 2.82859 2.84212 2.85053 2.85264 2.86064 2.86201 2.87174 2.87950 2.91621 2.92169 2.92761 2.93257 2.94418 2.97209 2.97341 2.99091 3.01594 3.02407 3.03030 3.05690 3.07469 3.08023 3.09409 3.10242 3.11589 3.16249 3.17180 3.18300 3.20973 3.25208 3.25857 3.28290 3.33338 3.34305 3.35120 3.35192 3.36200 3.38761 3.41679 3.44047 3.48254 3.48968 3.49203 3.50815 3.54080 3.57081 3.61001 3.61994 3.63843 3.67173 3.68023 3.71133 3.71482 3.74376 3.74698 3.75169 3.76280 3.76339 3.76906 3.77574 3.77858 3.78310 3.84303 3.85985 3.88905 3.91417 3.91590 3.92051 3.93760 3.95075 3.95527 3.95677 3.97057 3.97525 3.99864 4.01410 4.08470 4.09564 4.09934 4.11377 4.12070 4.14262 4.14880 4.16763 4.18281 4.19571 4.21407 4.30720 4.44129 4.51027 4.69136 4.81873 4.82548 4.83307 4.86671 4.90761 4.93252 4.94068 5.06075 5.12954 5.13675 5.19486 5.31193 5.51217 5.80923 5.89501 6.31202 6.31888 6.32195 6.34930 6.36242 6.38238 6.39691 6.40849 6.43538 6.46000 6.46874 6.71517 6.72650 6.74188 6.78809 23.49841 23.54124 23.62517 23.67335 23.85523 23.87674 23.89731 23.92221 23.93424 23.94585 23.96306 24.01929 24.03645 24.05460 24.07160 24.08456 24.12203 24.16639 24.16850 35.65694 35.68909 49.94942 50.05337 66.75040 66.76204 66.78502 66.79552 66.81265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.151596 -0.107692 -0.293579 0.860494 0.108898 -0.211777 0.684318 0.139068 -1.261037 0.031085 -0.061930 -0.108142 -0.118189 0.140639 0.169008 -0.214897 0.921720 -0.876434 0.090863 -0.142940 0.142725 -0.218928 0.137673 0.149684 -0.113978 -0.320548 -0.217363 -0.189100 -0.282586 -0.206148 0.141112 0.225593 0.187006 1.086951 -0.909275 -0.172643 0.115710 0.147860 0.395183 -0.00000 -0.7273 1.1920 2.3469 2.7309 -180.7174 -147.1620 -156.0888 -2.3457 -6.7471 -6.3615 -19.3947 14.1607 5.2340 -2.3457 -6.7471 -6.3615 -20.6276 25.0087 -5.7229 -67.8710 23.6237 24.7729 -17.6829 -30.4310 9.4455 18.3922 -12617.5540 -3887.7560 -878.6241 322.6566 -98.0604 -139.6019 -14.5091 87.4861 -13.4272 -2832.1505 -2133.5744 -887.2599 -115.6889 13.0602 33.5363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR MLEIFERM 2023-02-06T00:00:00.000 0 Wavefunction CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1490.2878531 RMSD=7.833e-09 Dipole=-0.4392424,0.7568908,0.6233402 Quadrupole=-11.650147,6.5450942,5.1050527,-2.3443673,-8.2518641,-6.4516867 PG=C01[X(C19H11F5N2O2)] 0 -2.3463737732 0.0484265765 -1.7170356252 0 -2.6442630184 -0.1811466793 -0.703807292 0 -3.7911914368 -0.9237640637 -0.4425885934 0 -4.6631625735 -1.3651236359 -1.5870592858 0 -4.1715214239 -1.2211377807 0.867553623 0 -3.3890919005 -0.7701211755 1.9252192319 0 -2.2398925781 -0.0195711012 1.6804388001 0 -1.6148537506 0.3397054642 2.4882699652 0 -1.885263267 0.2652116112 0.3701469054 0 -0.6792655603 0.9339074862 0.1634051486 0 -5.6603115752 -0.4756563557 -1.8270050857 0 -5.2583611657 -2.5549194497 -1.3429229503 0 -3.9707889868 -1.4917203757 -2.7413914377 0 -3.671366378 -1.0028631827 2.9447515737 0 1.5810916834 4.3356698905 -1.7345043978 0 0.6253882126 3.8983146253 -1.4737502701 0 0.6344942812 2.666321778 -0.8166418413 0 -0.6364054455 2.1370992789 -0.5002452367 0 -1.7828273475 2.7219981843 -0.7806675356 0 -1.7561382321 3.9012430587 -1.4117680998 0 -2.7229081815 4.3472368778 -1.6227572419 0 -0.5745777436 4.5313340272 -1.7799172406 0 -0.5924128492 5.4858481972 -2.2899361925 0 -5.0631845221 -1.8064926778 1.0513094749 0 1.9941906974 2.0681514669 -0.5349747533 0 3.0051782366 2.6494047635 -0.9043602053 0 2.0109106729 0.8775919734 0.1413611085 0 6.1938594502 -2.3392551332 1.8300696253 0 5.1936640761 -1.5325688182 1.4044147242 0 5.4991176998 -0.380094485 0.7019964602 0 6.5334088654 -0.1346244204 0.4994689176 0 4.4689575792 0.4502547661 0.2635015248 0 4.6884489089 1.3524666906 -0.2845159396 0 3.1309166226 0.1272741356 0.5286594156 0 2.8870188244 -1.0522213327 1.244895569 0 1.5925881204 -1.3768877047 1.5110628674 0 3.8851770192 -1.8943277936 1.6911856 0 3.6491398511 -2.795531044 2.2400331904 0 1.1098874403 0.4897912028 0.3941178695 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3464,.0484,-1.717;-2.6443,-.1811,-.7038;-3.7912,-.9238,-.4426;-4.6632,-1.3651,-1.5871;-4.1715,-1.2211,.8676;-3.3891,-.7701,1.9252;-2.2399,-.0196,1.6804;-1.6149,.3397,2.4883;-1.8853,.2652,.3701;-.6793,.9339,.1634;-5.6603,-.4757,-1.827;-5.2584,-2.5549,-1.3429;-3.9708,-1.4917,-2.7414;-3.6714,-1.0029,2.9448;1.5811,4.3357,-1.7345;.6254,3.8983,-1.4737;.6345,2.6663,-.8166;-.6364,2.1371,-.5002;-1.7828,2.722,-.7807;-1.7561,3.9012,-1.4118;-2.7229,4.3472,-1.6228;-.5746,4.5313,-1.7799;-.5924,5.4858,-2.2899;-5.0632,-1.8065,1.0513;1.9942,2.0682,-.535;3.0052,2.6494,-.9044;2.0109,.8776,.1414;6.1939,-2.3393,1.8301;5.1937,-1.5326,1.4044;5.4991,-.3801,.702;6.5334,-.1346,.4995;4.469,.4503,.2635;4.6884,1.3525,-.2845;3.1309,.1273,.5287;2.887,-1.0522,1.2449;1.5926,-1.3769,1.5111;3.8852,-1.8943,1.6912;3.6491,-2.7955,2.24;1.1099,.4898,.3941; oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/gas/CONF #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 CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 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 710 A 682 A 682 1096 710 100 100 2512.0089797779 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384099102 0.000000 1.080775 0.000000 2.157978 1.391100 0.000000 2.717081 2.501578 1.504973 0.000000 3.409261 2.425546 1.396265 2.507502 0.000000 3.875990 2.795253 2.406617 3.783303 1.390780 0.000000 3.399823 2.423686 2.780528 4.284775 2.415727 1.394239 0.000000 4.278383 3.394161 3.862995 5.367209 3.405804 2.167178 1.082749 0.000000 2.148476 1.388774 2.388883 3.769002 2.771935 2.398263 1.386985 2.136613 0.000000 2.664467 2.420045 3.674541 4.921494 4.163640 3.653883 2.376146 2.575538 1.394391 0.000000 3.356924 3.231851 2.368759 1.357583 3.167473 4.395945 4.920309 5.970942 4.430277 5.546118 0.000000 3.923906 3.588422 2.371467 1.352582 2.801143 4.166584 4.967883 6.027606 4.718637 5.950551 2.172380 0.000000 2.461723 2.762069 2.374726 1.351995 3.624637 4.757765 4.971500 6.021122 4.137378 5.015540 2.173241 2.178061 0.000000 4.959141 3.878420 3.390382 4.653193 2.147685 1.083187 2.148131 2.498021 3.380350 4.521022 5.196490 4.828207 5.714968 0.000000 5.814271 6.270374 7.628376 8.456447 8.410789 8.010331 6.725316 6.634276 5.745764 4.503694 8.694558 9.716567 8.111453 8.830837 0.000000 4.869517 5.284452 6.619812 7.462264 7.396002 7.033018 5.788659 5.777542 4.785683 3.629064 7.665927 8.733834 7.196126 7.874440 1.082886 0.000000 4.068127 4.344083 5.710983 6.701587 6.406765 5.959546 4.659564 4.625489 3.677360 2.384893 7.107562 7.890759 6.496354 6.793485 2.127261 1.396310 0.000000 2.960933 3.073629 4.396008 5.446238 5.064156 4.681035 3.460893 3.622045 2.412715 1.374751 5.816048 6.639851 5.413796 5.562226 3.357738 2.375229 1.412575 0.000000 2.888314 3.029229 4.176051 5.064698 4.896000 4.700724 3.712433 4.048393 2.714897 2.303560 5.133683 6.343605 5.136832 5.596420 3.850934 2.768318 2.418230 1.317204 0.000000 3.909701 4.237438 5.325546 6.017984 6.104766 5.968556 5.016826 5.283447 4.051249 3.527876 5.879816 7.345226 5.979685 6.833566 3.380827 2.382335 2.755781 2.279666 1.337766 0.000000 4.316299 4.621354 5.506131 6.032986 6.269523 6.262531 5.496674 5.847105 4.619117 4.360925 5.650695 7.358437 6.074699 7.098259 4.305466 3.381542 3.840241 3.240098 2.057734 1.085390 0.000000 4.820755 5.258240 6.472492 7.177878 7.282722 7.053719 5.954668 6.072013 4.953834 4.090103 7.137006 8.505515 6.981108 7.908219 2.165007 1.390816 2.422401 2.715464 2.394173 1.388753 2.161924 0.000000 5.741964 6.232233 7.397838 8.000053 8.231854 8.045253 6.984820 7.096437 6.000213 5.171711 7.838204 9.344616 7.765546 8.887367 2.521019 2.160894 3.409637 3.797242 3.366578 2.153232 2.506107 1.082375 0.000000 4.299479 3.401965 2.151490 2.704776 1.082345 2.154152 3.399981 4.308365 3.854235 5.245657 3.226822 2.516065 3.959418 2.483566 9.467488 8.442785 7.480565 6.128263 5.884226 7.041417 7.106048 8.266286 9.183134 0.000000 4.931233 5.157819 6.513888 7.564034 7.127588 6.564151 5.214797 5.015250 4.372642 2.986907 8.168948 8.638581 7.288480 7.323808 2.598300 2.470712 1.511925 2.631729 3.841061 4.265438 5.350563 3.770374 4.631529 8.205834 0.000000 6.005384 6.322059 7.692295 8.682509 8.344207 7.783725 6.427705 6.179753 5.587948 4.202164 9.257861 9.775654 8.317916 8.528245 2.358103 2.747250 2.372367 3.699581 4.790153 4.949212 6.017450 4.137984 4.786219 9.422215 1.223273 0.000000 4.809062 4.848286 6.103300 7.249860 6.569208 5.920907 4.609012 4.352410 3.950636 2.690856 8.034513 8.174812 7.050151 6.609341 3.957514 3.695000 2.451907 3.001050 4.317918 5.073986 6.128588 4.870923 5.824476 7.620705 1.369358 2.285043 0.000000 9.550841 9.444065 10.337787 11.423687 10.469849 9.711035 8.748228 8.281670 8.613179 7.793023 12.544663 11.885611 11.177506 10.017542 8.862192 8.990571 7.935202 8.492387 9.801008 10.613943 11.667902 10.297997 11.147205 11.296519 6.531147 6.521620 5.540479 0.000000 8.312350 8.228247 9.192915 10.302135 9.385729 8.632280 7.590989 7.143953 7.376513 6.489600 11.374002 10.855317 10.058657 9.013434 7.572299 7.658164 6.584057 7.147300 8.458567 9.260505 10.315425 8.954524 9.817591 10.266580 5.192595 5.254409 4.187374 1.353631 0.000000 8.221136 8.266227 9.376326 10.463365 9.708554 8.980460 7.808944 7.370039 7.419948 6.339487 11.442807 11.164001 10.137641 9.461267 6.597416 6.840460 5.937295 6.739903 8.052825 8.685424 9.764930 8.195841 8.970378 10.663905 4.450676 4.240045 3.750157 2.365064 1.383796 0.000000 9.154067 9.256333 10.397480 11.455607 10.766222 10.044533 8.853177 8.400863 8.429154 7.299135 12.418357 12.177770 11.076238 10.529515 7.035596 7.420438 6.661429 7.587252 8.885878 9.415819 10.500968 8.802854 9.494621 11.729478 5.150417 4.708499 4.648205 2.597343 2.137309 1.082142 0.000000 7.108638 7.206404 8.403366 9.492934 8.821355 8.124012 6.872926 6.478779 6.357809 5.171860 10.384104 10.306910 9.166786 8.692843 5.237198 5.447952 4.558593 5.430790 6.733196 7.312159 8.394485 6.802060 7.582527 9.827272 3.062617 2.888393 2.497905 3.634665 2.399682 1.393911 2.158639 0.000000 7.296668 7.503095 8.781259 9.825200 9.297837 8.639154 7.331129 6.960291 6.695103 5.402609 10.621589 10.739037 9.439705 9.266189 4.545067 4.940049 4.294639 5.386674 6.633189 7.021372 8.104798 6.327786 6.999575 10.337205 2.798922 2.213517 2.752469 4.512931 3.381000 2.152245 2.495987 1.078186 0.000000 5.920310 5.913273 7.068492 8.212867 7.433617 6.728017 5.494884 5.138826 5.020579 3.911720 9.121314 9.004275 7.984272 7.306556 5.023392 4.950562 3.806406 4.392124 5.708924 6.472357 7.530202 6.201287 7.107882 8.435396 2.488065 2.903532 1.402637 4.142349 2.788719 2.428136 3.412682 1.401777 2.142022 0.000000 6.113335 5.928853 6.889310 8.069889 7.070637 6.319176 5.247979 4.873428 5.027474 4.222880 9.100871 8.677679 7.944380 6.775276 6.293778 6.083898 4.811587 5.062786 6.336805 7.290650 8.297521 7.232443 8.206573 7.988250 3.701595 4.281974 2.389463 3.596398 2.361523 2.751282 3.833250 2.392300 3.371465 1.401317 0.000000 5.288437 4.928119 5.745186 6.980897 5.802010 5.035556 4.069263 3.766870 4.011687 3.509598 8.034891 7.514553 7.003408 5.468508 6.570171 6.137780 4.762740 4.621891 5.783280 6.900404 7.823678 7.101707 8.143646 6.685450 4.026891 4.903133 2.670909 4.711647 3.606017 4.112075 5.194059 3.628824 4.500870 2.365179 1.360810 0.000000 7.363592 7.162721 8.026308 9.170663 8.126619 7.364347 6.405568 5.989707 6.301328 5.582756 10.271643 9.656422 9.029177 7.711516 7.473756 7.361912 6.136421 6.442009 7.716657 8.662644 9.675026 8.557283 9.506058 8.971640 4.922688 5.306295 3.687597 2.355263 1.387532 2.424088 3.395567 2.806448 3.884626 2.450969 1.380086 2.357149 0.000000 7.726103 7.423484 8.127638 9.262131 8.094761 7.330627 6.534509 6.131962 6.595016 6.079160 10.420581 9.604116 9.196621 7.569683 8.421864 8.230603 6.947171 7.085610 8.311079 9.348768 10.321980 9.363906 10.348557 8.848495 5.839087 6.320540 4.536524 2.617605 2.163073 3.409151 4.292901 3.887660 4.965823 3.426390 2.147151 2.602566 1.081256 0.000000 4.074005 3.968532 5.169022 6.379175 5.571777 4.916550 3.624238 3.439798 3.003654 1.857831 7.190346 7.269262 6.290555 5.620866 4.420843 3.916849 2.535591 2.561845 3.838055 4.807633 5.799827 4.888550 5.921365 6.619036 2.033821 3.153110 1.012975 5.992682 4.667748 4.485179 5.460364 3.361841 3.743108 2.057688 2.501963 2.228241 3.881835 4.544067 0.000000 C19H11F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5057,.2018,-1.0922;-2.5842,-.3788,-.184;-3.6591,-1.2352,.031;-4.7607,-1.3106,-.9917;-3.7558,-1.9862,1.2041;-2.7601,-1.8774,2.169;-1.6793,-1.0191,1.9713;-.8918,-.9205,2.7078;-1.6079,-.2815,.7989;-.4646,.4906,.596;-5.7739,-.456,-.6983;-5.3063,-2.5463,-1.0605;-4.3317,-.9912,-2.2334;-2.822,-2.4622,3.0786;1.3858,4.4691,-.4193;.5017,3.9108,-.1376;.6337,2.5313,.0334;-.5477,1.8485,.3984;-1.7195,2.4222,.5793;-1.8118,3.7456,.4065;-2.7952,4.1764,.566;-.7273,4.5352,.0475;-.8403,5.6036,-.0836;-4.5958,-2.6528,1.3508;2.014,1.9579,-.1946;2.931,2.6916,-.5369;2.1582,.6111,.0068;6.5607,-2.7253,-.4209;5.5038,-1.8849,-.3256;5.6684,-.545,-.63;6.6391,-.1818,-.9411;4.5798,.3201,-.532;4.6898,1.3672,-.7646;3.3247,-.1559,-.1285;3.2229,-1.5221,.1666;2.0105,-1.9974,.5616;4.2816,-2.4029,.0782;4.1556,-3.4503,.3152;1.3264,.1054,.2873; 0.2472399 0.0910938 0.0728225 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= 682 RedAO= T EigKep= 1.12D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.74D-07 NBFU= 678 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= 679 679 679 679 679 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.28785310827 -1490.28785310837 -0.000000000102 -1490.28785311 2 1.484971656331e+03 -8.521936828945e+03 3.034706749637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9331 315.23 0.2892 0.000 100 101 0.70357 -1490.14331365 2 Singlet-A 4.2848 289.36 0.0031 0.000 96 101 -0.15043 97 101 0.59110 98 101 -0.15320 99 101 -0.29257 3 Singlet-A 4.4964 275.74 0.0550 0.000 96 101 -0.14432 97 101 0.25180 99 101 0.61205 4 Singlet-A 4.6081 269.06 0.0044 0.000 100 102 0.66240 100 103 -0.22710 5 Singlet-A 4.6849 264.65 0.0196 0.000 98 101 0.11553 100 102 0.22663 100 103 0.64019 100 104 0.12759 6 Singlet-A 4.7139 263.02 0.0042 0.000 97 101 0.12255 98 101 0.47771 98 106 0.13886 100 103 -0.15995 100 104 0.41492 100 105 0.16457 7 Singlet-A 4.9338 251.29 0.0560 0.000 94 101 0.38170 95 101 0.10881 96 101 0.51001 97 101 0.15821 8 Singlet-A 5.0502 245.51 0.0282 0.000 95 102 -0.10579 95 103 0.22053 95 105 0.15787 99 102 0.59584 99 103 0.16373 9 Singlet-A 5.0996 243.13 0.0571 0.000 97 101 -0.11005 98 101 -0.41815 98 106 0.14926 100 104 0.49892 100 105 -0.15721 10 Singlet-A 5.1133 242.47 0.0072 0.000 98 101 -0.20682 100 105 0.65150 PT20156.700S Mon Feb 6 20:39:35 2023 -24.72299 -24.72198 -24.71754 -24.71600 -24.70086 -19.20553 -19.11131 -14.37171 -14.34039 -10.44061 -10.30743 -10.30520 -10.28485 -10.27712 -10.27042 -10.24757 -10.24052 -10.22517 -10.22267 -10.21693 -10.21298 -10.20944 -10.20901 -10.20857 -10.20489 -10.20378 -10.19909 -10.19670 -1.32697 -1.25362 -1.24117 -1.23987 -1.23583 -1.12968 -1.06716 -0.97953 -0.96671 -0.90117 -0.88576 -0.84304 -0.82064 -0.80256 -0.78312 -0.77954 -0.77067 -0.72531 -0.69385 -0.68874 -0.66868 -0.65610 -0.64907 -0.63453 -0.61096 -0.60513 -0.60509 -0.59963 -0.59027 -0.57173 -0.56384 -0.54853 -0.53181 -0.53035 -0.51558 -0.51361 -0.50850 -0.50065 -0.49735 -0.48462 -0.48275 -0.47972 -0.47511 -0.46825 -0.46569 -0.46266 -0.45854 -0.44851 -0.44601 -0.44392 -0.43866 -0.43026 -0.42788 -0.42480 -0.42354 -0.41134 -0.40401 -0.40114 -0.40004 -0.38711 -0.38466 -0.38431 -0.37276 -0.33136 -0.31504 -0.31177 -0.29310 -0.28956 -0.28207 -0.27948 -0.26792 -0.24135 -0.08117 -0.05523 -0.05085 -0.03622 -0.03523 -0.01961 -0.00953 0.00096 0.00583 0.01602 0.01661 0.02082 0.02462 0.02941 0.03167 0.03353 0.03505 0.04029 0.04448 0.04572 0.05451 0.05617 0.06086 0.06387 0.06939 0.07148 0.07345 0.07890 0.08017 0.08428 0.08882 0.09214 0.09664 0.10003 0.10048 0.10796 0.10894 0.11168 0.11602 0.11642 0.12162 0.12431 0.12602 0.12995 0.13018 0.13428 0.13564 0.13945 0.14278 0.14433 0.14583 0.14939 0.15419 0.15488 0.15856 0.16093 0.16330 0.16766 0.16977 0.17134 0.17535 0.17738 0.18170 0.18321 0.18430 0.18770 0.19074 0.19296 0.19623 0.19647 0.19849 0.19971 0.20559 0.20633 0.21062 0.21251 0.21316 0.21631 0.21841 0.21932 0.22126 0.22605 0.22846 0.23063 0.23274 0.23521 0.23738 0.23762 0.24559 0.24868 0.24938 0.25071 0.25394 0.25755 0.26270 0.26545 0.26856 0.27159 0.27391 0.27726 0.28140 0.28298 0.28579 0.29062 0.29275 0.29317 0.29943 0.30158 0.30545 0.30717 0.31041 0.31176 0.31687 0.32706 0.33078 0.33434 0.33767 0.34151 0.34599 0.35193 0.35377 0.35794 0.35899 0.36222 0.36842 0.36992 0.37401 0.38052 0.38337 0.38556 0.38799 0.38996 0.39884 0.40153 0.40280 0.40593 0.40798 0.41509 0.42461 0.42841 0.43658 0.43860 0.44096 0.45256 0.46060 0.46608 0.47211 0.47865 0.47959 0.48233 0.48524 0.49168 0.50676 0.51592 0.51689 0.51955 0.52449 0.52551 0.53157 0.53657 0.54105 0.55108 0.55196 0.56024 0.56259 0.56724 0.56972 0.58418 0.58689 0.59252 0.59619 0.60143 0.60504 0.60938 0.61447 0.61819 0.61830 0.62397 0.63345 0.63806 0.63830 0.64547 0.64753 0.65734 0.66215 0.66624 0.67956 0.68369 0.68950 0.69110 0.69483 0.70325 0.70422 0.70767 0.70825 0.71386 0.71846 0.72362 0.72947 0.73198 0.74066 0.74570 0.75463 0.76303 0.76868 0.77813 0.78197 0.79028 0.79812 0.80085 0.81053 0.82175 0.82990 0.83569 0.83886 0.84998 0.85034 0.85303 0.87401 0.88062 0.88468 0.89107 0.89998 0.90804 0.90877 0.91245 0.92212 0.93348 0.93641 0.93911 0.94763 0.95529 0.96109 0.97056 0.97584 0.98847 0.99085 0.99466 1.00160 1.00732 1.01921 1.02364 1.03509 1.04274 1.04966 1.05520 1.05746 1.05901 1.06196 1.07309 1.07885 1.09533 1.09909 1.10088 1.11600 1.12187 1.13356 1.14417 1.14686 1.15013 1.16175 1.16577 1.18954 1.19224 1.19643 1.21737 1.23929 1.24747 1.25056 1.26931 1.29245 1.30140 1.30763 1.32362 1.34490 1.35270 1.35616 1.37372 1.39437 1.40079 1.40757 1.41134 1.41559 1.42367 1.42879 1.43887 1.44406 1.45305 1.45841 1.46981 1.48135 1.48528 1.48706 1.49311 1.49973 1.50487 1.51252 1.51496 1.51660 1.51974 1.52341 1.52790 1.53399 1.54148 1.54364 1.54984 1.55413 1.55775 1.56743 1.57189 1.57635 1.57951 1.58312 1.58735 1.59348 1.61425 1.62172 1.63713 1.65633 1.66030 1.66594 1.66847 1.69085 1.69580 1.70113 1.70840 1.72179 1.72572 1.73372 1.73999 1.74749 1.75340 1.77982 1.78830 1.79090 1.80812 1.81356 1.83405 1.83834 1.84762 1.85964 1.86626 1.88563 1.89572 1.89983 1.90606 1.91149 1.91795 1.92465 1.93044 1.93773 1.94282 1.95565 1.96311 1.97015 1.97523 1.98336 1.98888 2.00195 2.00265 2.00689 2.01466 2.01630 2.02807 2.03589 2.04591 2.05343 2.06230 2.06943 2.09007 2.09263 2.10642 2.12645 2.13567 2.14526 2.15846 2.16989 2.17744 2.19086 2.22457 2.23567 2.25432 2.25756 2.26810 2.27570 2.30846 2.32763 2.34927 2.35318 2.38770 2.39430 2.41047 2.41234 2.42627 2.43616 2.45685 2.46235 2.47783 2.51257 2.54543 2.56044 2.57734 2.60110 2.62284 2.62698 2.63303 2.67030 2.68016 2.68361 2.69697 2.70193 2.70548 2.70978 2.71577 2.72324 2.73166 2.73262 2.74124 2.74826 2.75144 2.75371 2.75623 2.76964 2.77291 2.78252 2.78560 2.79013 2.81430 2.82511 2.82859 2.84212 2.85053 2.85264 2.86064 2.86201 2.87174 2.87950 2.91621 2.92169 2.92761 2.93257 2.94418 2.97209 2.97341 2.99091 3.01594 3.02407 3.03030 3.05690 3.07469 3.08023 3.09409 3.10242 3.11589 3.16249 3.17180 3.18300 3.20973 3.25208 3.25857 3.28290 3.33338 3.34305 3.35120 3.35192 3.36200 3.38761 3.41679 3.44047 3.48254 3.48968 3.49203 3.50815 3.54080 3.57081 3.61001 3.61994 3.63843 3.67173 3.68023 3.71133 3.71482 3.74376 3.74698 3.75169 3.76280 3.76339 3.76906 3.77574 3.77858 3.78310 3.84303 3.85985 3.88905 3.91417 3.91590 3.92051 3.93760 3.95075 3.95527 3.95677 3.97057 3.97525 3.99864 4.01410 4.08470 4.09564 4.09934 4.11377 4.12070 4.14262 4.14880 4.16763 4.18281 4.19571 4.21407 4.30720 4.44129 4.51027 4.69136 4.81873 4.82548 4.83307 4.86671 4.90761 4.93252 4.94068 5.06075 5.12954 5.13675 5.19486 5.31193 5.51217 5.80923 5.89501 6.31202 6.31888 6.32195 6.34930 6.36242 6.38238 6.39691 6.40849 6.43538 6.46000 6.46874 6.71517 6.72650 6.74188 6.78809 23.49841 23.54124 23.62517 23.67335 23.85523 23.87674 23.89731 23.92221 23.93424 23.94585 23.96306 24.01929 24.03645 24.05460 24.07160 24.08456 24.12203 24.16639 24.16850 35.65694 35.68909 49.94942 50.05337 66.75040 66.76204 66.78502 66.79552 66.81265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.151596 -0.107692 -0.293579 0.860494 0.108898 -0.211777 0.684318 0.139068 -1.261037 0.031085 -0.061930 -0.108142 -0.118189 0.140639 0.169008 -0.214897 0.921720 -0.876434 0.090863 -0.142940 0.142725 -0.218928 0.137673 0.149684 -0.113978 -0.320548 -0.217363 -0.189100 -0.282586 -0.206148 0.141112 0.225593 0.187006 1.086951 -0.909275 -0.172643 0.115711 0.147860 0.395183 -0.00000 -0.7273 1.1920 2.3469 2.7309 -180.7174 -147.1620 -156.0888 -2.3457 -6.7471 -6.3615 -19.3947 14.1607 5.2340 -2.3457 -6.7471 -6.3615 -20.6276 25.0087 -5.7229 -67.8710 23.6237 24.7729 -17.6829 -30.4310 9.4455 18.3922 -12617.5540 -3887.7560 -878.6241 322.6566 -98.0604 -139.6019 -14.5091 87.4861 -13.4272 -2832.1505 -2133.5744 -887.2599 -115.6889 13.0602 33.5363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR MLEIFERM 2023-02-06T00:00:00.000 0 Electronic spectrum CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1490.2878531 RMSD=7.810e-09 PG=C01 [X(C19H11F5N2O2)] 0 -2.3463737732 0.0484265765 -1.7170356252 0 -2.6442630184 -0.1811466793 -0.703807292 0 -3.7911914368 -0.9237640637 -0.4425885934 0 -4.6631625735 -1.3651236359 -1.5870592858 0 -4.1715214239 -1.2211377807 0.867553623 0 -3.3890919005 -0.7701211755 1.9252192319 0 -2.2398925781 -0.0195711012 1.6804388001 0 -1.6148537506 0.3397054642 2.4882699652 0 -1.885263267 0.2652116112 0.3701469054 0 -0.6792655603 0.9339074862 0.1634051486 0 -5.6603115752 -0.4756563557 -1.8270050857 0 -5.2583611657 -2.5549194497 -1.3429229503 0 -3.9707889868 -1.4917203757 -2.7413914377 0 -3.671366378 -1.0028631827 2.9447515737 0 1.5810916834 4.3356698905 -1.7345043978 0 0.6253882126 3.8983146253 -1.4737502701 0 0.6344942812 2.666321778 -0.8166418413 0 -0.6364054455 2.1370992789 -0.5002452367 0 -1.7828273475 2.7219981843 -0.7806675356 0 -1.7561382321 3.9012430587 -1.4117680998 0 -2.7229081815 4.3472368778 -1.6227572419 0 -0.5745777436 4.5313340272 -1.7799172406 0 -0.5924128492 5.4858481972 -2.2899361925 0 -5.0631845221 -1.8064926778 1.0513094749 0 1.9941906974 2.0681514669 -0.5349747533 0 3.0051782366 2.6494047635 -0.9043602053 0 2.0109106729 0.8775919734 0.1413611085 0 6.1938594502 -2.3392551332 1.8300696253 0 5.1936640761 -1.5325688182 1.4044147242 0 5.4991176998 -0.380094485 0.7019964602 0 6.5334088654 -0.1346244204 0.4994689176 0 4.4689575792 0.4502547661 0.2635015248 0 4.6884489089 1.3524666906 -0.2845159396 0 3.1309166226 0.1272741356 0.5286594156 0 2.8870188244 -1.0522213327 1.244895569 0 1.5925881204 -1.3768877047 1.5110628674 0 3.8851770192 -1.8943277936 1.6911856 0 3.6491398511 -2.795531044 2.2400331904 0 1.1098874403 0.4897912028 0.3941178695 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3464,.0484,-1.717;-2.6443,-.1811,-.7038;-3.7912,-.9238,-.4426;-4.6632,-1.3651,-1.5871;-4.1715,-1.2211,.8676;-3.3891,-.7701,1.9252;-2.2399,-.0196,1.6804;-1.6149,.3397,2.4883;-1.8853,.2652,.3701;-.6793,.9339,.1634;-5.6603,-.4757,-1.827;-5.2584,-2.5549,-1.3429;-3.9708,-1.4917,-2.7414;-3.6714,-1.0029,2.9448;1.5811,4.3357,-1.7345;.6254,3.8983,-1.4737;.6345,2.6663,-.8166;-.6364,2.1371,-.5002;-1.7828,2.722,-.7807;-1.7561,3.9012,-1.4118;-2.7229,4.3472,-1.6228;-.5746,4.5313,-1.7799;-.5924,5.4858,-2.2899;-5.0632,-1.8065,1.0513;1.9942,2.0682,-.535;3.0052,2.6494,-.9044;2.0109,.8776,.1414;6.1939,-2.3393,1.8301;5.1937,-1.5326,1.4044;5.4991,-.3801,.702;6.5334,-.1346,.4995;4.469,.4503,.2635;4.6884,1.3525,-.2845;3.1309,.1273,.5287;2.887,-1.0522,1.2449;1.5926,-1.3769,1.5111;3.8852,-1.8943,1.6912;3.6491,-2.7955,2.24;1.1099,.4898,.3941; oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/gas/CONF #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 CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 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 1359 A 1191 A 1191 1745 1359 100 100 2512.0089797779 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384099102 0.000000 1.080775 0.000000 2.157978 1.391100 0.000000 2.717081 2.501578 1.504973 0.000000 3.409261 2.425546 1.396265 2.507502 0.000000 3.875990 2.795253 2.406617 3.783303 1.390780 0.000000 3.399823 2.423686 2.780528 4.284775 2.415727 1.394239 0.000000 4.278383 3.394161 3.862995 5.367209 3.405804 2.167178 1.082749 0.000000 2.148476 1.388774 2.388883 3.769002 2.771935 2.398263 1.386985 2.136613 0.000000 2.664467 2.420045 3.674541 4.921494 4.163640 3.653883 2.376146 2.575538 1.394391 0.000000 3.356924 3.231851 2.368759 1.357583 3.167473 4.395945 4.920309 5.970942 4.430277 5.546118 0.000000 3.923906 3.588422 2.371467 1.352582 2.801143 4.166584 4.967883 6.027606 4.718637 5.950551 2.172380 0.000000 2.461723 2.762069 2.374726 1.351995 3.624637 4.757765 4.971500 6.021122 4.137378 5.015540 2.173241 2.178061 0.000000 4.959141 3.878420 3.390382 4.653193 2.147685 1.083187 2.148131 2.498021 3.380350 4.521022 5.196490 4.828207 5.714968 0.000000 5.814271 6.270374 7.628376 8.456447 8.410789 8.010331 6.725316 6.634276 5.745764 4.503694 8.694558 9.716567 8.111453 8.830837 0.000000 4.869517 5.284452 6.619812 7.462264 7.396002 7.033018 5.788659 5.777542 4.785683 3.629064 7.665927 8.733834 7.196126 7.874440 1.082886 0.000000 4.068127 4.344083 5.710983 6.701587 6.406765 5.959546 4.659564 4.625489 3.677360 2.384893 7.107562 7.890759 6.496354 6.793485 2.127261 1.396310 0.000000 2.960933 3.073629 4.396008 5.446238 5.064156 4.681035 3.460893 3.622045 2.412715 1.374751 5.816048 6.639851 5.413796 5.562226 3.357738 2.375229 1.412575 0.000000 2.888314 3.029229 4.176051 5.064698 4.896000 4.700724 3.712433 4.048393 2.714897 2.303560 5.133683 6.343605 5.136832 5.596420 3.850934 2.768318 2.418230 1.317204 0.000000 3.909701 4.237438 5.325546 6.017984 6.104766 5.968556 5.016826 5.283447 4.051249 3.527876 5.879816 7.345226 5.979685 6.833566 3.380827 2.382335 2.755781 2.279666 1.337766 0.000000 4.316299 4.621354 5.506131 6.032986 6.269523 6.262531 5.496674 5.847105 4.619117 4.360925 5.650695 7.358437 6.074699 7.098259 4.305466 3.381542 3.840241 3.240098 2.057734 1.085390 0.000000 4.820755 5.258240 6.472492 7.177878 7.282722 7.053719 5.954668 6.072013 4.953834 4.090103 7.137006 8.505515 6.981108 7.908219 2.165007 1.390816 2.422401 2.715464 2.394173 1.388753 2.161924 0.000000 5.741964 6.232233 7.397838 8.000053 8.231854 8.045253 6.984820 7.096437 6.000213 5.171711 7.838204 9.344616 7.765546 8.887367 2.521019 2.160894 3.409637 3.797242 3.366578 2.153232 2.506107 1.082375 0.000000 4.299479 3.401965 2.151490 2.704776 1.082345 2.154152 3.399981 4.308365 3.854235 5.245657 3.226822 2.516065 3.959418 2.483566 9.467488 8.442785 7.480565 6.128263 5.884226 7.041417 7.106048 8.266286 9.183134 0.000000 4.931233 5.157819 6.513888 7.564034 7.127588 6.564151 5.214797 5.015250 4.372642 2.986907 8.168948 8.638581 7.288480 7.323808 2.598300 2.470712 1.511925 2.631729 3.841061 4.265438 5.350563 3.770374 4.631529 8.205834 0.000000 6.005384 6.322059 7.692295 8.682509 8.344207 7.783725 6.427705 6.179753 5.587948 4.202164 9.257861 9.775654 8.317916 8.528245 2.358103 2.747250 2.372367 3.699581 4.790153 4.949212 6.017450 4.137984 4.786219 9.422215 1.223273 0.000000 4.809062 4.848286 6.103300 7.249860 6.569208 5.920907 4.609012 4.352410 3.950636 2.690856 8.034513 8.174812 7.050151 6.609341 3.957514 3.695000 2.451907 3.001050 4.317918 5.073986 6.128588 4.870923 5.824476 7.620705 1.369358 2.285043 0.000000 9.550841 9.444065 10.337787 11.423687 10.469849 9.711035 8.748228 8.281670 8.613179 7.793023 12.544663 11.885611 11.177506 10.017542 8.862192 8.990571 7.935202 8.492387 9.801008 10.613943 11.667902 10.297997 11.147205 11.296519 6.531147 6.521620 5.540479 0.000000 8.312350 8.228247 9.192915 10.302135 9.385729 8.632280 7.590989 7.143953 7.376513 6.489600 11.374002 10.855317 10.058657 9.013434 7.572299 7.658164 6.584057 7.147300 8.458567 9.260505 10.315425 8.954524 9.817591 10.266580 5.192595 5.254409 4.187374 1.353631 0.000000 8.221136 8.266227 9.376326 10.463365 9.708554 8.980460 7.808944 7.370039 7.419948 6.339487 11.442807 11.164001 10.137641 9.461267 6.597416 6.840460 5.937295 6.739903 8.052825 8.685424 9.764930 8.195841 8.970378 10.663905 4.450676 4.240045 3.750157 2.365064 1.383796 0.000000 9.154067 9.256333 10.397480 11.455607 10.766222 10.044533 8.853177 8.400863 8.429154 7.299135 12.418357 12.177770 11.076238 10.529515 7.035596 7.420438 6.661429 7.587252 8.885878 9.415819 10.500968 8.802854 9.494621 11.729478 5.150417 4.708499 4.648205 2.597343 2.137309 1.082142 0.000000 7.108638 7.206404 8.403366 9.492934 8.821355 8.124012 6.872926 6.478779 6.357809 5.171860 10.384104 10.306910 9.166786 8.692843 5.237198 5.447952 4.558593 5.430790 6.733196 7.312159 8.394485 6.802060 7.582527 9.827272 3.062617 2.888393 2.497905 3.634665 2.399682 1.393911 2.158639 0.000000 7.296668 7.503095 8.781259 9.825200 9.297837 8.639154 7.331129 6.960291 6.695103 5.402609 10.621589 10.739037 9.439705 9.266189 4.545067 4.940049 4.294639 5.386674 6.633189 7.021372 8.104798 6.327786 6.999575 10.337205 2.798922 2.213517 2.752469 4.512931 3.381000 2.152245 2.495987 1.078186 0.000000 5.920310 5.913273 7.068492 8.212867 7.433617 6.728017 5.494884 5.138826 5.020579 3.911720 9.121314 9.004275 7.984272 7.306556 5.023392 4.950562 3.806406 4.392124 5.708924 6.472357 7.530202 6.201287 7.107882 8.435396 2.488065 2.903532 1.402637 4.142349 2.788719 2.428136 3.412682 1.401777 2.142022 0.000000 6.113335 5.928853 6.889310 8.069889 7.070637 6.319176 5.247979 4.873428 5.027474 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9.196621 7.569683 8.421864 8.230603 6.947171 7.085610 8.311079 9.348768 10.321980 9.363906 10.348557 8.848495 5.839087 6.320540 4.536524 2.617605 2.163073 3.409151 4.292901 3.887660 4.965823 3.426390 2.147151 2.602566 1.081256 0.000000 4.074005 3.968532 5.169022 6.379175 5.571777 4.916550 3.624238 3.439798 3.003654 1.857831 7.190346 7.269262 6.290555 5.620866 4.420843 3.916849 2.535591 2.561845 3.838055 4.807633 5.799827 4.888550 5.921365 6.619036 2.033821 3.153110 1.012975 5.992682 4.667748 4.485179 5.460364 3.361841 3.743108 2.057688 2.501963 2.228241 3.881835 4.544067 0.000000 C19H11F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5057,.2018,-1.0922;-2.5842,-.3788,-.184;-3.6591,-1.2352,.031;-4.7607,-1.3106,-.9917;-3.7558,-1.9862,1.2041;-2.7601,-1.8774,2.169;-1.6793,-1.0191,1.9713;-.8918,-.9205,2.7078;-1.6079,-.2815,.7989;-.4646,.4906,.596;-5.7739,-.456,-.6983;-5.3063,-2.5463,-1.0605;-4.3317,-.9912,-2.2334;-2.822,-2.4622,3.0786;1.3858,4.4691,-.4193;.5017,3.9108,-.1376;.6337,2.5313,.0334;-.5477,1.8485,.3984;-1.7195,2.4222,.5793;-1.8118,3.7456,.4065;-2.7952,4.1764,.566;-.7273,4.5352,.0475;-.8403,5.6036,-.0836;-4.5958,-2.6528,1.3508;2.014,1.9579,-.1946;2.931,2.6916,-.5369;2.1582,.6111,.0068;6.5607,-2.7253,-.4209;5.5038,-1.8849,-.3256;5.6684,-.545,-.63;6.6391,-.1818,-.9411;4.5798,.3201,-.532;4.6898,1.3672,-.7646;3.3247,-.1559,-.1285;3.2229,-1.5221,.1666;2.0105,-1.9974,.5616;4.2816,-2.4029,.0782;4.1556,-3.4503,.3152;1.3264,.1054,.2873; 0.2472399 0.0910938 0.0728225 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= 1191 RedAO= T EigKep= 1.15D-06 NBF= 1191 NBsUse= 1184 1.00D-06 EigRej= 9.67D-07 NBFU= 1184 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= 1273 1273 1273 1273 1273 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.29145282208 -1490.34004814157 -0.048595319484 -1490.38869932203 -0.048651180463 -1490.38943310305 -0.000733781023 -1490.38952786713 -0.000094764077 -1490.38953875209 -0.000010884959 -1490.38954082932 -0.000002077226 -1490.38954093881 -0.000000109491 -1490.38954097286 -0.000000034057 -1490.38954097337 -0.000000000507 -1490.38954097340 -0.000000000025 -1490.38954097348 -0.000000000082 -1490.38954097 12 1.484439883991e+03 -8.522120010409e+03 3.035320015577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320904242 LenY= 11319056002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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6.65913 6.67158 6.67827 6.71599 6.71964 6.72054 6.73016 6.73454 6.74552 6.75358 6.76011 6.77200 6.78458 6.81679 6.83226 6.83486 6.84561 6.84956 6.86234 6.87306 6.89821 6.90556 6.91021 6.92429 6.92466 6.95696 7.05060 7.06160 7.07543 7.07880 7.09001 7.09168 7.09599 7.12619 7.13537 7.14609 7.15066 7.16944 7.17369 7.22137 7.23025 7.23369 7.25039 7.26512 7.27567 7.29624 7.30425 7.30644 7.31434 7.31789 7.32129 7.33102 7.33478 7.34268 7.35582 7.36388 7.36554 7.36826 7.39269 7.39744 7.42956 7.44027 7.44690 7.44903 7.45450 7.45927 7.46665 7.47377 7.48645 7.51127 7.52448 7.55060 7.57059 7.57897 7.58238 7.60298 7.60458 7.60885 7.61834 7.62250 7.64096 7.68196 7.69084 7.70444 7.71202 7.71568 7.71743 7.72369 7.75134 7.75602 7.82336 7.83994 7.84860 7.90014 7.90725 7.93958 7.94344 7.95033 7.95618 7.98001 8.00953 8.01301 8.02222 8.07852 8.09692 8.10466 8.11974 8.14917 8.17187 8.18781 8.23270 8.25817 8.27151 8.28046 8.29410 8.32095 8.36019 8.39155 8.40856 8.42547 8.44217 8.47797 8.52922 8.61946 8.79736 8.86223 8.87219 8.94917 8.98259 9.09203 9.12124 9.36184 9.38145 10.34417 10.42787 10.55069 10.60504 10.70309 10.85380 11.16556 11.27208 11.38623 11.48677 14.40550 14.44658 14.52158 14.58423 14.61218 14.67483 14.87857 15.04826 15.10812 15.12301 19.28582 19.29565 19.31294 19.31386 19.32398 19.34096 19.34591 19.34937 19.35466 19.36610 19.36622 19.37259 19.37294 19.38932 19.39776 19.44834 19.45339 19.46189 19.47710 19.49649 19.62142 19.73576 19.75546 19.84878 19.86044 24.03880 24.12908 24.33269 24.41609 24.93280 24.95413 24.95884 24.99437 25.00397 25.12718 25.20112 25.36155 25.37599 25.39043 25.40454 25.42858 25.65868 25.79860 25.79977 36.15158 36.37081 50.28727 50.46710 66.96141 67.01404 67.03086 67.03563 67.04977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.154220 -0.612269 0.464567 1.530907 -0.462435 0.006580 -0.280062 0.157655 0.533833 -0.687247 -0.441768 -0.495352 -0.511785 0.140362 0.177875 0.024528 0.851647 0.289754 -0.933153 0.114447 0.147006 -0.151114 0.139808 0.145243 0.565021 -0.829377 -1.002030 -0.529886 0.337949 -0.191472 0.149302 0.315369 0.191844 0.683917 0.155977 -0.586054 -0.161191 0.160960 0.436422 -0.00000 -0.7609 1.0086 2.2624 2.5913 -178.9861 -146.9267 -155.4700 -2.6906 -6.3362 -6.0235 -18.5252 13.5342 4.9909 -2.6906 -6.3362 -6.0235 -21.7611 20.1389 -7.2599 -65.9626 19.0999 23.1068 -17.7746 -30.1217 8.5148 17.7208 -12495.0620 -3894.1373 -876.1004 293.0487 -87.7662 -136.0287 -10.9343 91.9525 -10.6701 -2806.9181 -2123.3729 -884.7397 -107.6913 15.4227 32.5314 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR MLEIFERM 2023-02-06T00:00:00.000 0 Single Point CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1490.389541 RMSD=4.400e-09 Dipole=-0.4498181,0.6774996,0.6148308 Quadrupole=-11.2015345,6.2742536,4.9272809,-2.5247427,-7.6997859,-6.1956623 PG=C01 [X(C19H11F5N2O2)] 0 -2.3463737732 0.0484265765 -1.7170356252 0 -2.6442630184 -0.1811466793 -0.703807292 0 -3.7911914368 -0.9237640637 -0.4425885934 0 -4.6631625735 -1.3651236359 -1.5870592858 0 -4.1715214239 -1.2211377807 0.867553623 0 -3.3890919005 -0.7701211755 1.9252192319 0 -2.2398925781 -0.0195711012 1.6804388001 0 -1.6148537506 0.3397054642 2.4882699652 0 -1.885263267 0.2652116112 0.3701469054 0 -0.6792655603 0.9339074862 0.1634051486 0 -5.6603115752 -0.4756563557 -1.8270050857 0 -5.2583611657 -2.5549194497 -1.3429229503 0 -3.9707889868 -1.4917203757 -2.7413914377 0 -3.671366378 -1.0028631827 2.9447515737 0 1.5810916834 4.3356698905 -1.7345043978 0 0.6253882126 3.8983146253 -1.4737502701 0 0.6344942812 2.666321778 -0.8166418413 0 -0.6364054455 2.1370992789 -0.5002452367 0 -1.7828273475 2.7219981843 -0.7806675356 0 -1.7561382321 3.9012430587 -1.4117680998 0 -2.7229081815 4.3472368778 -1.6227572419 0 -0.5745777436 4.5313340272 -1.7799172406 0 -0.5924128492 5.4858481972 -2.2899361925 0 -5.0631845221 -1.8064926778 1.0513094749 0 1.9941906974 2.0681514669 -0.5349747533 0 3.0051782366 2.6494047635 -0.9043602053 0 2.0109106729 0.8775919734 0.1413611085 0 6.1938594502 -2.3392551332 1.8300696253 0 5.1936640761 -1.5325688182 1.4044147242 0 5.4991176998 -0.380094485 0.7019964602 0 6.5334088654 -0.1346244204 0.4994689176 0 4.4689575792 0.4502547661 0.2635015248 0 4.6884489089 1.3524666906 -0.2845159396 0 3.1309166226 0.1272741356 0.5286594156 0 2.8870188244 -1.0522213327 1.244895569 0 1.5925881204 -1.3768877047 1.5110628674 0 3.8851770192 -1.8943277936 1.6911856 0 3.6491398511 -2.795531044 2.2400331904 0 1.1098874403 0.4897912028 0.3941178695