Gaussian 16 GINC-FUENLABRADA MLEIFERM Optimization CONF8 water EM64L-G16RevC.01 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 92 92 652 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H17F4NO2)] C1[X(C18H17F4NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 338.19171279999983 0 1 AuxInfo=1/0/N:2;3;4;5;7;8;10;15;16;17;23;28;29;31;32;34;36;39;6;12;13;14;26;11;25;1;9;18;19;20;21;22;24;27;30;33;35;37;38;40;41;42/rA:42nH0C0C0C0C0F0C0C0H0C0O0F0F0F0C0C0C0H0H0H0H0H0C0H0O0N0H0C0C0H0C0C0H0C0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3627,-2.262,-1.271;.4929,-1.6415,-.3945;1.7585,-1.285,.0413;2.9829,-1.7559,-.6806;1.8768,-.4745,1.1619;3.092,-.0895,1.5755;.7698,-.045,1.8531;-.4963,-.4127,1.4223;-1.3433,-.0661,1.9966;-.6387,-1.2023,.2868;-1.8257,-1.5982,-.2355;2.6817,-2.4978,-1.7478;3.7677,-2.5048,.1052;3.7316,-.734,-1.114;-3.0268,-1.0502,.2828;-4.186,-1.7537,-.4083;-4.2263,-3.2474,-.1235;-4.1368,-1.5734,-1.4849;-5.1071,-1.2858,-.0545;-4.2729,-3.4457,.9484;-3.3546,-3.7649,-.523;-5.108,-3.6952,-.5812;-3.084,.4638,.068;-3.0967,-1.2285,1.362;-3.565,1.1954,.9264;-2.6095,.9027,-1.1046;.5053,4.1325,1.9627;.4375,3.5673,1.0419;-.8066,3.3327,.4661;-1.7008,3.7186,.9411;-.9114,2.6107,-.7179;.2498,2.1177,-1.3124;.1806,1.5509,-2.2343;1.4909,2.3468,-.7382;2.3834,1.9554,-1.2098;1.5876,3.0748,.4423;2.5558,3.2546,.8918;.8861,.583,2.7259;-2.2541,2.2945,-1.3272;-2.1588,.2308,-1.7092;-3.0317,2.939,-.9212;-2.2348,2.4587,-2.4039; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4733902/Gau-38430.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4733902/" chk=/home/mleiferm/archivo/herbicides/group12/beflubutamid/gaussian/water/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF8 water 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 1 12 12 12 12 19 12 12 1 12 16 19 19 19 12 12 12 1 1 1 1 1 12 1 16 14 1 12 12 1 12 12 1 12 1 12 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 0 0 1 0 0 1 1 1 0 0 0 1 1 1 1 1 0 1 0 2 1 0 0 1 0 0 1 0 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R42 R43 1 2 2 3 3 4 4 4 5 5 7 7 8 8 10 11 15 15 15 16 16 16 17 17 17 23 23 26 26 27 28 28 29 29 31 31 32 32 34 34 36 39 39 2 3 10 4 5 12 13 14 6 7 8 38 9 10 11 15 16 23 24 17 18 19 20 21 22 25 26 39 40 28 29 36 30 31 32 39 33 34 35 36 37 41 42 1.0818 1.3852 1.3919 1.4973 1.388 1.3343 1.3395 1.3389 1.3402 1.3739 1.387 1.0815 1.0804 1.3904 1.3559 1.4182 1.5219 1.5303 1.0961 1.5211 1.0928 1.092 1.091 1.0896 1.0898 1.2262 1.3389 1.4535 1.0101 1.0826 1.3908 1.3873 1.0836 1.3907 1.3946 1.508 1.0844 1.3865 1.0827 1.3904 1.0825 1.0885 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 1 1 3 2 2 4 3 3 3 12 12 13 3 3 6 5 5 8 7 7 9 2 2 8 10 11 11 11 16 16 23 15 15 15 17 17 18 16 16 16 20 20 21 15 15 25 23 23 39 27 27 29 28 28 30 29 29 32 31 31 33 32 32 35 28 28 34 26 26 26 31 31 41 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 8 8 8 10 10 10 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 23 23 23 26 26 26 28 28 28 29 29 29 31 31 31 32 32 32 34 34 34 36 36 36 39 39 39 39 39 39 3 10 10 4 5 5 12 13 14 13 14 14 6 7 7 8 38 38 9 10 10 8 11 11 15 16 23 24 23 24 24 17 18 19 18 19 19 20 21 22 21 22 22 25 26 26 39 40 40 29 36 36 30 31 31 32 39 39 33 34 34 35 36 36 34 37 37 31 41 42 41 42 42 120.8248 118.6671 120.5077 120.9656 118.8218 120.2121 112.0822 111.8435 111.9244 106.8931 106.961 106.7934 119.6139 121.3348 119.0483 119.7579 120.0563 120.1845 117.7387 119.8523 122.4089 119.7072 115.5352 124.7576 119.1941 107.4897 111.2613 110.548 111.415 108.8633 107.2624 112.8933 109.6812 107.3002 110.3427 109.7415 106.6484 111.3156 112.126 110.2636 107.9463 107.6558 107.3404 120.4442 115.725 123.8153 122.3228 117.66 115.8628 119.7507 120.0699 120.179 119.7737 120.4961 119.7298 118.9236 121.3309 119.6718 119.602 120.6917 119.7062 119.8555 120.0238 120.1206 119.6844 120.2022 120.1133 110.8901 109.5825 107.461 111.1696 110.6109 106.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 10 10 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 6 6 5 5 38 38 7 7 9 9 2 8 10 10 10 11 11 11 23 23 23 24 24 24 11 11 16 16 24 24 15 15 15 18 18 18 19 19 19 15 15 25 25 23 23 23 40 40 40 27 27 36 36 27 27 29 29 28 28 30 30 29 29 39 39 29 29 29 32 32 32 31 31 33 33 32 32 35 35 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 10 10 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 26 26 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31 31 31 31 32 32 32 32 34 34 34 34 3 3 3 3 10 10 10 10 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 26 26 26 26 39 39 39 39 39 39 29 29 29 29 36 36 36 36 31 31 31 31 32 32 32 32 39 39 39 39 39 39 34 34 34 34 36 36 36 36 4 5 4 5 8 11 8 11 12 13 14 12 13 14 6 7 6 7 8 38 8 38 9 10 9 10 2 11 2 11 15 15 16 23 24 17 18 19 17 18 19 17 18 19 25 26 25 26 25 26 20 21 22 20 21 22 20 21 22 39 40 39 40 31 41 42 31 41 42 30 31 30 31 34 37 34 37 32 39 32 39 33 34 33 34 26 41 42 26 41 42 35 36 35 36 28 37 28 37 -0.4715 179.2607 179.7675 -0.5003 179.4851 -0.4824 -0.7489 179.2837 1.1359 -118.8952 121.3112 -178.5926 61.3763 -58.4173 -178.152 1.2087 1.5823 -179.0571 -0.6461 179.7639 178.7181 -0.8719 179.3091 -0.6312 -1.1014 178.9583 1.3187 -178.7171 -178.6188 1.3455 -171.4622 8.5722 -175.5304 62.2352 -56.8367 62.5146 -60.9768 -176.4506 -175.3464 61.1622 -54.3116 -57.2574 179.2512 63.7775 -142.2053 39.1727 97.8605 -80.7616 -21.1875 160.1905 56.7239 -64.3199 176.1372 179.8487 58.8048 -60.7381 -62.9132 176.043 56.5 -162.8912 -6.7656 18.5386 174.6643 78.2902 -44.8057 -160.7096 -78.2328 158.6713 42.7674 0.1204 179.8803 179.8667 -0.3735 179.8235 -0.0666 0.0781 -179.812 0.4682 177.3377 -179.7719 -2.9023 179.8345 -0.2758 2.9119 -177.1983 -104.4942 17.6811 136.3837 72.3523 -165.4724 -46.7699 179.8305 -0.0135 -0.2798 179.8761 0.1139 -179.9959 -179.7298 0.1605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 677 A 652 A 1036 677 2369.7039379794 42 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= 652 RedAO= T EigKep= 1.13D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 9.92D-07 NBFU= 650 Berny optimization. local minimum Step number 20 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00314 0.00401 0.00507 0.00769 0.01068 0.01565 0.01636 0.01702 0.02001 0.02153 0.02194 0.02217 0.02225 0.02228 0.02232 0.02235 0.02238 0.02246 0.02254 0.02268 0.02280 0.02326 0.02353 0.02383 0.02665 0.03601 0.03718 0.04439 0.04894 0.05213 0.05579 0.05675 0.05728 0.06159 0.06682 0.07720 0.08396 0.09678 0.09817 0.10561 0.11051 0.12140 0.13548 0.15233 0.15549 0.15869 0.15991 0.15997 0.15999 0.16000 0.16001 0.16002 0.16011 0.16041 0.16056 0.18192 0.20873 0.21598 0.21938 0.22004 0.22052 0.22403 0.22728 0.23533 0.23603 0.24715 0.24783 0.24887 0.24987 0.25002 0.25009 0.25434 0.25918 0.26724 0.29814 0.30316 0.31255 0.31378 0.31707 0.34000 0.34528 0.34561 0.34688 0.34800 0.34853 0.34922 0.35046 0.35403 0.35496 0.35602 0.35693 0.35711 0.35741 0.35813 0.35876 0.36902 0.38410 0.41680 0.42843 0.42967 0.43746 0.44520 0.46068 0.46250 0.47199 0.47317 0.47521 0.47647 0.47984 0.48602 0.49406 0.54258 0.55494 0.56905 0.57253 0.58409 0.60528 0.86509 0.92613 -2.76044665e-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 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.04381 2.62748 2.63738 2.83424 2.63245 2.55055 2.56704 2.56930 2.56931 2.60416 2.63377 2.04484 2.04176 2.63827 2.60108 2.72251 2.88511 2.90105 2.06591 2.88853 2.06780 2.06690 2.06770 2.06465 2.06547 2.33995 2.53948 2.77574 1.91310 2.04933 2.63903 2.63446 2.04983 2.64044 2.64622 2.86264 2.05130 2.63198 2.04850 2.63869 2.04889 2.05683 2.06088 2.10642 2.08253 2.09409 2.11141 2.07634 2.09490 1.96520 1.96076 1.95572 1.86162 1.86030 1.85253 2.08008 2.12394 2.07898 2.08324 2.08818 2.11154 2.07011 2.09028 2.12267 2.09845 2.01082 2.17375 2.07609 1.87135 1.94625 1.92096 1.94634 1.91254 1.86679 1.96609 1.89324 1.87170 1.93271 1.92382 1.87288 1.93519 1.94278 1.92681 1.88740 1.88573 1.88401 2.08963 2.02530 2.16793 2.14447 2.03507 2.02569 2.09055 2.09595 2.09666 2.09481 2.10240 2.08597 2.07765 2.11134 2.09291 2.08561 2.10480 2.09270 2.09194 2.09514 2.09605 2.08970 2.09768 2.09575 1.93485 1.89205 1.87596 1.93833 1.93240 1.88825 0.01504 3.12136 -3.10843 -0.00211 -3.12752 -0.00457 -0.00380 3.11915 -0.05424 -2.15659 2.04275 3.12299 1.02064 -1.06321 -3.11350 0.00730 -0.00684 3.11397 -0.00641 -3.12555 3.11441 -0.00473 -3.12471 0.00034 -0.00588 3.11916 0.00471 -3.11641 3.12924 0.00813 -2.90528 0.21676 -3.05176 1.09623 -0.97264 1.14628 -0.99959 -3.01723 -3.00177 1.13555 -0.88209 -0.93826 -3.08413 1.18142 -2.62069 0.54689 1.57104 -1.54456 -0.51971 2.64787 1.03284 -1.06907 3.12209 -3.12671 1.05457 -1.03745 -1.05694 3.12434 1.03231 -2.85069 -0.13992 0.31819 3.02896 1.47320 -0.65862 -2.69589 -1.23969 2.91167 0.87440 -0.00300 -3.13992 3.13156 -0.00536 3.13500 0.00445 0.00046 -3.13009 0.00595 3.09308 -3.13099 -0.04387 3.12698 -0.00172 0.03927 -3.08943 -1.81806 0.28652 2.38467 1.26859 -2.91001 -0.81186 3.12654 -0.00313 -0.00210 -3.13177 0.00376 3.13431 -3.12588 0.00467 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 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-0.00107 -0.00118 -0.00110 -0.00112 0.00063 0.00040 0.00060 0.00036 -0.00021 -0.00026 -0.00024 0.00009 0.00003 0.00005 0.00005 0.00012 -0.00001 0.00007 -0.00012 -0.00009 -0.00007 -0.00004 -0.00004 0.00006 0.00004 0.00013 -0.00022 0.00001 -0.00032 -0.00009 -0.00212 -0.00202 -0.00222 -0.00202 -0.00192 -0.00212 -0.00022 -0.00001 0.00000 0.00021 0.00004 0.00001 0.00025 0.00023 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 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0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00005 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 2.04382 2.62747 2.63739 2.83424 2.63246 2.55055 2.56704 2.56932 2.56932 2.60415 2.63378 2.04484 2.04176 2.63827 2.60108 2.72254 2.88512 2.90104 2.06590 2.88853 2.06780 2.06690 2.06770 2.06465 2.06547 2.33995 2.53948 2.77573 1.91310 2.04933 2.63904 2.63446 2.04984 2.64043 2.64623 2.86263 2.05130 2.63197 2.04850 2.63870 2.04889 2.05684 2.06088 2.10642 2.08253 2.09409 2.11140 2.07635 2.09490 1.96518 1.96076 1.95572 1.86162 1.86029 1.85256 2.08007 2.12394 2.07899 2.08324 2.08818 2.11154 2.07010 2.09028 2.12268 2.09845 2.01081 2.17376 2.07607 1.87135 1.94624 1.92094 1.94635 1.91256 1.86678 1.96609 1.89323 1.87170 1.93272 1.92381 1.87288 1.93519 1.94278 1.92680 1.88740 1.88573 1.88402 2.08963 2.02532 2.16791 2.14447 2.03508 2.02569 2.09055 2.09595 2.09666 2.09481 2.10239 2.08598 2.07766 2.11134 2.09290 2.08561 2.10480 2.09271 2.09194 2.09514 2.09605 2.08970 2.09769 2.09574 1.93487 1.89204 1.87594 1.93833 1.93240 1.88826 0.01503 3.12140 -3.10848 -0.00210 -3.12754 -0.00459 -0.00379 3.11916 -0.05424 -2.15657 2.04273 3.12294 1.02061 -1.06327 -3.11354 0.00729 -0.00683 3.11401 -0.00641 -3.12556 3.11444 -0.00471 -3.12472 0.00034 -0.00588 3.11918 0.00470 -3.11641 3.12925 0.00814 -2.90534 0.21670 -3.05174 1.09625 -0.97259 1.14633 -0.99956 -3.01719 -3.00173 1.13557 -0.88206 -0.93820 -3.08409 1.18147 -2.62084 0.54674 1.57089 -1.54471 -0.51989 2.64770 1.03277 -1.06914 3.12202 -3.12676 1.05451 -1.03752 -1.05700 3.12427 1.03225 -2.85072 -0.13991 0.31818 3.02898 1.47317 -0.65866 -2.69593 -1.23976 2.91159 0.87432 -0.00301 -3.13992 3.13157 -0.00535 3.13501 0.00446 0.00046 -3.13009 0.00594 3.09310 -3.13099 -0.04384 3.12699 -0.00173 0.03925 -3.08947 -1.81811 0.28647 2.38464 1.26857 -2.91003 -0.81187 3.12655 -0.00310 -0.00212 -3.13177 0.00374 3.13430 -3.12588 0.00468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000941 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.417556e-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 R42 R43 1 2 2 3 3 4 4 4 5 5 7 7 8 8 10 11 15 15 15 16 16 16 17 17 17 23 23 26 26 27 28 28 29 29 31 31 32 32 34 34 36 39 39 2 3 10 4 5 12 13 14 6 7 8 38 9 10 11 15 16 23 24 17 18 19 20 21 22 25 26 39 40 28 29 36 30 31 32 39 33 34 35 36 37 41 42 1.0815 1.3904 1.3956 1.4998 1.393 1.3497 1.3584 1.3596 1.3596 1.3781 1.3937 1.0821 1.0805 1.3961 1.3764 1.4407 1.5267 1.5352 1.0932 1.5285 1.0942 1.0938 1.0942 1.0926 1.093 1.2382 1.3438 1.4689 1.0124 1.0845 1.3965 1.3941 1.0847 1.3973 1.4003 1.5148 1.0855 1.3928 1.084 1.3963 1.0842 1.0884 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 1 1 3 2 2 4 3 3 3 12 12 13 3 3 6 5 5 8 7 7 9 2 2 8 10 11 11 11 16 16 23 15 15 15 17 17 18 16 16 16 20 20 21 15 15 25 23 23 39 27 27 29 28 28 30 29 29 32 31 31 33 32 32 35 28 28 34 26 26 26 31 31 41 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 8 8 8 10 10 10 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 23 23 23 26 26 26 28 28 28 29 29 29 31 31 31 32 32 32 34 34 34 36 36 36 39 39 39 39 39 39 3 10 10 4 5 5 12 13 14 13 14 14 6 7 7 8 38 38 9 10 10 8 11 11 15 16 23 24 23 24 24 17 18 19 18 19 19 20 21 22 21 22 22 25 26 26 39 40 40 29 36 36 30 31 31 32 39 39 33 34 34 35 36 36 34 37 37 31 41 42 41 42 42 120.6891 119.3205 119.9823 120.9748 118.9657 120.0287 112.5979 112.3432 112.0543 106.6632 106.5871 106.1424 119.1796 121.6929 119.117 119.3608 119.644 120.9824 118.6085 119.7642 121.6203 120.2325 115.2113 124.5467 118.9511 107.2202 111.5119 110.0628 111.5173 109.5804 106.959 112.6485 108.4745 107.2406 110.736 110.2267 107.3083 110.8783 111.3131 110.398 108.1399 108.0445 107.9459 119.7272 116.0413 124.2132 122.8691 116.6008 116.0634 119.7799 120.0888 120.13 120.0237 120.4584 119.5173 119.0405 120.9709 119.9151 119.4966 120.5962 119.9031 119.8591 120.0426 120.0948 119.7312 120.1884 120.0774 110.8589 108.4065 107.4847 111.0584 110.7183 108.1888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 1 1 10 10 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 6 6 5 5 38 38 7 7 9 9 2 8 10 10 10 11 11 11 23 23 23 24 24 24 11 11 16 16 24 24 15 15 15 18 18 18 19 19 19 15 15 25 25 23 23 23 40 40 40 27 27 36 36 27 27 29 29 28 28 30 30 29 29 39 39 29 29 29 32 32 32 31 31 33 33 32 32 35 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 10 10 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 26 26 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31 31 31 31 32 32 32 32 34 34 34 3 3 3 3 10 10 10 10 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 26 26 26 26 39 39 39 39 39 39 29 29 29 29 36 36 36 36 31 31 31 31 32 32 32 32 39 39 39 39 39 39 34 34 34 34 36 36 36 4 5 4 5 8 11 8 11 12 13 14 12 13 14 6 7 6 7 8 38 8 38 9 10 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179.1377 -0.1792 -0.1205 -179.4374 0.2153 179.5828 -179.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0517653314 PCM SMD-Coulomb. 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6.398919 5.555520 4.734551 5.248670 3.841882 3.442185 3.943472 4.902265 5.346817 5.625988 6.771076 6.371552 5.842619 4.564011 7.186667 8.633846 9.583272 8.742688 9.059970 9.683495 9.399712 10.590064 6.468824 7.278258 6.674545 6.040665 2.482982 2.153871 3.401772 4.297407 3.888798 3.398535 4.294383 2.154712 2.483283 1.084225 0.000000 4.953894 3.872544 3.393407 4.637705 2.131913 2.586710 1.082083 2.160111 2.468196 3.401071 4.604734 5.749111 4.977485 4.972360 4.938145 6.446661 6.997747 6.933792 6.923388 6.798156 6.819432 8.084233 4.872515 4.587642 5.079900 5.165513 3.746971 3.523716 3.989538 4.498262 4.391142 4.354964 5.063880 3.930711 4.402006 3.490982 3.688398 0.000000 5.126514 4.785177 5.410396 6.440336 5.462409 6.431882 4.945557 4.252549 4.232725 4.156436 4.088030 6.717599 7.665283 6.400704 3.822180 4.669202 6.101933 4.441059 4.804711 6.555676 6.306825 6.793842 2.471031 4.505147 2.867195 1.468858 4.684986 3.818534 2.534864 2.734798 1.514844 2.524179 2.715704 3.809438 4.671722 4.318444 5.402432 5.404916 0.000000 3.324971 3.245307 4.270690 5.293871 4.752413 5.961570 4.429556 3.450908 3.703377 2.709743 2.293847 5.293135 6.515110 5.622344 2.521029 3.255206 4.486562 2.878985 3.819857 5.108565 4.458234 5.207595 2.012245 3.477442 3.150700 1.012368 5.927615 4.989890 3.979087 4.363144 2.830422 3.048401 2.716191 4.279986 4.836930 5.115583 6.113553 5.229188 2.118756 0.000000 6.087281 5.695013 6.325616 7.432884 6.236613 7.181316 5.540807 4.808056 4.552831 4.894692 4.732557 7.761849 8.617095 7.400734 4.149950 4.898555 6.388067 4.777887 4.789079 6.754255 6.760212 7.024718 2.637784 4.703972 2.559020 2.086108 4.722064 4.040592 2.650082 2.407658 2.159704 3.418651 3.753505 4.580310 5.530229 4.830040 5.896192 5.848173 1.088428 2.969534 0.000000 5.347073 5.193283 5.832897 6.671854 6.069511 6.999557 5.747751 5.097547 5.200702 4.787263 4.633011 6.789693 7.969154 6.527098 4.516183 5.146712 6.577357 4.693641 5.321114 7.168197 6.727147 7.167767 3.294632 5.335467 3.805645 2.075926 5.439855 4.517963 3.333973 3.619192 2.157080 2.750387 2.603113 4.104467 4.822643 4.827602 5.894269 6.285172 1.090570 2.391433 1.764955 0.000000 C18H17F4NO2 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 0 0 0 338.19171279999983 AuxInfo=1/0/N:2;3;4;5;7;8;10;15;16;17;23;28;29;31;32;34;36;39;6;12;13;14;26;11;25;1;9;18;19;20;21;22;24;27;30;33;35;37;38;40;41;42/rA:42nH0C0C0C0C0F0C0C0H0C0O0F0F0F0C0C0C0H0H0H0H0H0C0H0O0N0H0C0C0H0C0C0H0C0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5359,-2.2983,-1.081;.6303,-1.6351,-.2318;1.8779,-1.1741,.1732;3.1229,-1.5668,-.5652;1.9557,-.3019,1.2566;3.1702,.1775,1.6357;.8305,.1068,1.9393;-.4202,-.3559,1.5343;-1.2956,-.0153,2.0682;-.5186,-1.2251,.4462;-1.7022,-1.7186,-.054;2.8781,-2.4331,-1.5708;4.0387,-2.1589,.2448;3.747,-.494,-1.1203;-2.9428,-1.1299,.3816;-4.0734,-1.9544,-.2291;-4.119,-3.383,.3125;-3.9529,-1.956,-1.3167;-5.01,-1.4354,-.0063;-4.2546,-3.3843,1.3982;-3.1976,-3.9239,.0841;-4.9517,-3.933,-.1333;-3.039,.3469,-.0264;-3.0119,-1.1646,1.4721;-3.688,1.1361,.6731;-2.4165,.6853,-1.1682;.4214,4.3534,1.7013;.4242,3.7008,.8353;-.7828,3.3525,.2253;-1.7194,3.732,.6194;-.7959,2.511,-.89;.4181,2.0164,-1.3827;.4155,1.3511,-2.2404;1.6226,2.3584,-.7728;2.5543,1.9575,-1.1556;1.6284,3.2046,.3379;2.5652,3.4658,.8172;.9279,.797,2.7669;-2.1015,2.0755,-1.5228;-1.8356,-.0253,-1.5956;-2.9246,2.7083,-1.1962;-2.0405,2.1305,-2.6102; 0.2924677 0.1832401 0.1349365 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= 674 673 673 674 674 MxSgAt= 42 MxSgA2= 42. 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= 652 RedAO= T EigKep= 1.14D-06 NBF= 652 NBsUse= 651 1.00D-06 EigRej= 5.92D-07 NBFU= 651 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= 673 672 672 673 673 MxSgAt= 42 MxSgA2= 42. 1 -1.23111852e+00 -4.55019877e-01 -9.32641762e-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 40 41 42 1 6 6 6 6 9 6 6 1 6 8 9 9 9 6 6 6 1 1 1 1 1 6 1 8 7 1 6 6 1 6 6 1 6 1 6 1 1 6 1 1 1 0.000591976 0.000001302 -0.000201012 -0.001273710 -0.003311121 -0.004527197 -0.000987689 -0.000288859 -0.000518793 -0.013637514 0.003882543 0.005286713 -0.008550568 -0.001657881 -0.001547632 0.014177044 0.003726507 0.004352426 0.000188252 0.002327156 0.004423121 -0.003829826 0.002076349 0.004569114 -0.000634155 -0.000001292 -0.001217976 0.008068308 0.001160820 0.003008983 -0.001867218 -0.008144913 -0.009111215 -0.002498008 -0.008642446 -0.012582497 0.010553281 -0.008779726 0.009556653 0.009974763 0.012399873 -0.005402850 -0.008810523 0.001191041 0.004728352 -0.003301991 0.000369352 -0.001422836 -0.000712269 -0.003432970 0.000341633 0.001707855 0.000687490 -0.000882172 -0.000892286 0.001141201 0.000832063 0.000061745 0.000111091 0.002344566 0.002264597 0.000141710 -0.000633791 -0.002099183 -0.000772571 -0.001026911 0.001891242 -0.008454201 -0.005977336 0.001025478 0.000763388 -0.000967698 -0.006804755 0.009840741 0.012014328 -0.000519524 -0.002851644 -0.004134799 0.000059720 0.000687221 0.001218523 0.000047188 0.002546250 0.003870548 -0.003824362 0.002510308 0.002394946 -0.000940946 -0.000108089 0.000154262 -0.000966606 0.000243237 -0.001190893 0.000336130 -0.002090967 -0.004503719 -0.000490896 -0.000814232 -0.000511345 0.003938502 -0.001594099 -0.002063927 0.001006590 -0.000602765 -0.000353859 0.004445832 0.000905389 0.001688992 0.001155239 -0.000021260 0.000662001 0.001313452 0.000497181 0.000091904 -0.001356327 0.008032125 -0.003644201 0.001137331 -0.002735231 0.000421686 -0.000519256 -0.000661182 0.001690430 0.000573090 -0.000276827 -0.001228582 0.014177044 0.004431290 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1301.17825670178 -1301.17827621701 -0.000019515225 -1301.17827608854 0.000000128465 -1301.17827646390 -0.000000375362 -1301.17827646909 -0.000000005190 -1301.17827647239 -0.000000003295 -1301.17827647242 -0.000000000037 -1301.17827647245 -0.000000000025 -1301.17827647239 0.000000000062 -1301.17827647237 0.000000000020 -1301.17827647 10 1.296274834564e+03 -7.772514527671e+03 2.814239436973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323691360 LenY= 11323232354 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) PT84609.200S Tue Feb 7 16:30:00 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 40 41 42 H C C C C F C C H C O F F F C C C H H H H H C H O N H C C H C C H C H C H H C H H H 0.172123 -0.279333 -0.588847 1.075947 -0.236002 -0.150497 0.170883 0.394559 0.184368 -0.606729 -0.034634 -0.157124 -0.082522 -0.067485 0.050468 -0.447231 -0.565490 0.180185 0.185102 0.153011 0.153163 0.158752 -0.029089 0.240569 -0.436789 0.027047 0.162448 -0.202832 -0.842566 0.154023 1.194915 -0.318836 0.151179 0.143838 0.161168 -0.360981 0.162433 0.181561 -0.756545 0.305437 0.192893 0.207461 -0.00000 -24.72771 -24.72308 -24.72251 -24.70634 -19.16952 -19.10850 -14.34831 -10.44562 -10.28699 -10.27612 -10.25404 -10.24344 -10.21987 -10.21011 -10.19992 -10.19586 -10.19527 -10.18481 -10.17467 -10.17445 -10.17412 -10.17406 -10.17389 -10.17325 -10.15521 -1.33032 -1.24612 -1.24186 -1.23903 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0.69912 0.70079 0.70343 0.70735 0.71104 0.71393 0.72136 0.72425 0.72533 0.73648 0.73737 0.73933 0.74647 0.74963 0.75573 0.76002 0.76380 0.76462 0.77060 0.77181 0.78073 0.78432 0.78917 0.79176 0.79470 0.80248 0.81153 0.81891 0.83571 0.84112 0.84256 0.85851 0.86096 0.86804 0.87420 0.87635 0.90043 0.91582 0.91830 0.92423 0.93899 0.94707 0.95164 0.96402 0.97193 0.98141 0.98940 0.99678 0.99858 1.01096 1.01804 1.02121 1.02962 1.04553 1.05072 1.05463 1.06730 1.07699 1.08366 1.09583 1.10348 1.10916 1.11390 1.12366 1.13301 1.13480 1.14915 1.15199 1.15814 1.16974 1.18724 1.18915 1.20981 1.21468 1.22160 1.24793 1.24883 1.26835 1.28210 1.28984 1.30479 1.31799 1.32722 1.34641 1.36056 1.36451 1.37883 1.38825 1.40310 1.41137 1.41345 1.43202 1.43796 1.44465 1.44758 1.47457 1.47755 1.48120 1.48262 1.49239 1.49719 1.50250 1.50992 1.51378 1.52011 1.52646 1.52967 1.53806 1.54024 1.55204 1.55397 1.56068 1.56809 1.57359 1.57687 1.58532 1.59040 1.60051 1.60359 1.60672 1.61787 1.62467 1.63057 1.63576 1.64823 1.65928 1.66496 1.66893 1.67817 1.68184 1.69369 1.69635 1.70089 1.70224 1.71568 1.72183 1.72850 1.73720 1.75121 1.75779 1.77115 1.77812 1.78297 1.78845 1.79803 1.80568 1.81382 1.81641 1.82942 1.83500 1.85859 1.86667 1.87730 1.88921 1.89510 1.90369 1.90719 1.91290 1.92863 1.93051 1.93916 1.94136 1.94894 1.94960 1.96159 1.96740 1.97186 1.98315 1.98398 1.98552 2.00289 2.00736 2.01942 2.02565 2.05502 2.06203 2.07038 2.07459 2.09911 2.10414 2.11118 2.11934 2.12607 2.15591 2.16383 2.17718 2.18125 2.18796 2.20282 2.21555 2.21816 2.23377 2.25358 2.27094 2.28879 2.29618 2.31035 2.32584 2.33800 2.35204 2.37387 2.37687 2.38721 2.40179 2.42224 2.43603 2.44495 2.45371 2.47614 2.48358 2.50717 2.52442 2.53840 2.55423 2.56150 2.59417 2.60109 2.60430 2.62438 2.64255 2.64487 2.66333 2.67047 2.68088 2.68726 2.70052 2.70901 2.71580 2.72339 2.73286 2.75300 2.76395 2.77687 2.78291 2.78836 2.79484 2.79964 2.80825 2.81999 2.82918 2.83896 2.84354 2.84496 2.85877 2.87162 2.87508 2.87935 2.89171 2.90537 2.91004 2.93019 2.93886 2.94315 2.94438 2.94734 2.95632 2.96776 2.97097 2.98666 3.00183 3.01574 3.02276 3.04013 3.05746 3.06167 3.08955 3.10011 3.12334 3.13547 3.15111 3.17859 3.18562 3.20608 3.21571 3.22240 3.24896 3.28492 3.33190 3.35362 3.38885 3.39990 3.41288 3.43342 3.44906 3.46259 3.50707 3.53321 3.56583 3.58640 3.59693 3.63649 3.64488 3.66934 3.70256 3.72480 3.73681 3.74256 3.75637 3.75944 3.76816 3.78644 3.79048 3.81065 3.81956 3.82467 3.84666 3.86429 3.87444 3.89671 3.91603 3.92500 3.96601 3.97538 4.00458 4.02705 4.05051 4.06909 4.10347 4.11046 4.13593 4.15277 4.15675 4.16458 4.16840 4.18132 4.20690 4.20991 4.24717 4.33364 4.35327 4.70455 4.82045 4.84905 4.85373 4.88230 4.90473 4.94078 4.94977 5.12424 5.15088 5.26004 5.42447 5.77033 5.83711 6.31407 6.35774 6.37102 6.37632 6.38224 6.39756 6.42197 6.48266 6.54574 6.71155 6.75561 6.77252 23.49479 23.63976 23.67460 23.81328 23.86971 23.89841 23.91558 23.92965 23.96891 23.98288 23.99335 24.00035 24.04408 24.08520 24.09021 24.10102 24.17390 24.19722 35.62430 49.97733 50.02833 66.74571 66.77009 66.81470 66.83955 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 40 41 42 H C C C C F C C H C O F F F C C C H H H H H C H O N H C C H C C H C H C H H C H H H 0.171545 0.199967 -0.549962 1.036359 -0.560817 -0.156798 0.132755 0.423245 0.189783 -0.806235 -0.039268 -0.142046 -0.091025 -0.073525 -0.029843 -0.379088 -0.560359 0.183070 0.187699 0.153098 0.153962 0.159903 -0.008410 0.242927 -0.450278 0.064853 0.164295 -0.136507 -0.827605 0.156298 1.235016 -0.462833 0.152311 0.253086 0.165085 -0.425262 0.164349 0.186826 -0.779203 0.299876 0.193920 0.208836 -0.00000 -1.06050258e+00 -3.98990194e-01 -6.61928816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6955 -1.0141 -1.6825 3.3354 -169.1379 -147.8315 -136.0701 15.4847 7.2568 1.1169 -18.1247 3.1816 14.9431 15.4847 7.2568 1.1169 41.4659 -36.6837 -8.0888 5.7187 -38.7539 -32.2099 7.4877 -2.3003 13.7394 17.9271 -6011.7284 -3771.6832 -983.0217 231.3090 63.8460 -102.5840 140.1349 2.7917 44.2338 -1549.5414 -1135.7156 -770.1066 -34.6188 43.5510 -21.2679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1301.1782765 1.362E-9 3.612E-6 -12.5945337,1.5284677,11.066066,11.5643996,6.4935037,-0.1730237 C01 [X(C18H17F4N1O2)] -1.0779767 -0.3107425 -0.6807451 -0.000000715 -0.000002463 0.000000007 0.000005762 0.000001236 0.000002236 -0.000009721 -0.000002487 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0.000001341 0.000000929 -0.000000134 -0.000002176 0.000001823 0.000003652 0.000005596 -0.000003530 0.000000074 0.000001338 -0.000000151 0.000000667 -0.000000783 -0.000002388 -0.000004282 0.000002377 -0.000002186 0.000001815 -0.000000019 0.000001576 0.000005506 0.000001721 -0.000002550 0.000000889 -0.000000895 -0.000000453 0.000001401 0.000007441 -0.000002744 -0.000000070 0.000002654 -0.000000881 -0.000001338 -0.000000485 0.000002648 0.000000706 0.000002139 -0.000002581 -0.000001651 338.19171279999983 AuxInfo=1/0/N:2;3;4;5;7;8;10;15;16;17;23;28;29;31;32;34;36;39;6;12;13;14;26;11;25;1;9;18;19;20;21;22;24;27;30;33;35;37;38;40;41;42/rA:42nH0C0C0C0C0F0C0C0H0C0O0F0F0F0C0C0C0H0H0H0H0H0C0H0O0N0H0C0C0H0C0C0H0C0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3418,-2.2311,-1.3181;.4646,-1.6391,-.4213;1.73,-1.253,.0064;2.9559,-1.629,-.7716;1.8449,-.4702,1.153;3.0776,-.0626,1.5565;.739,-.078,1.8756;-.5295,-.4657,1.4479;-1.3891,-.1381,2.0146;-.665,-1.2443,.297;-1.8681,-1.6576,-.2286;2.6748,-2.4063,-1.8387;3.8562,-2.3125,-.0183;3.6125,-.5381,-1.2483;-3.0849,-1.063,.2627;-4.2471,-1.7993,-.3992;-4.338,-3.2631,.0312;-4.134,-1.7209,-1.4847;-5.1639,-1.2678,-.1283;-4.4662,-3.3438,1.1148;-3.4372,-3.8154,-.2468;-5.192,-3.7487,-.4479;-3.1332,.4434,-.0295;-3.1477,-1.1795,1.3478;-3.75,1.1976,.7347;-2.5071,.8479,-1.1476;.474,4.1857,1.9693;.4486,3.6022,1.0555;-.7737,3.3429,.4319;-1.6941,3.7222,.8628;-.8231,2.5911,-.7448;.3699,2.0955,-1.2854;.3387,1.499,-2.1918;1.5895,2.3487,-.6623;2.5043,1.9475,-1.0835;1.6317,3.1058,.5102;2.5801,3.2975,.9994;.8656,.5426,2.753;-2.1471,2.25,-1.397;-1.9538,.1534,-1.6339;-2.9458,2.883,-1.0149;-2.0916,2.3868,-2.4775; Gaussian 16 GINC-FUENLABRADA MLEIFERM Optimization CONF8 water EM64L-G16RevC.01 120 C1[X(C18H17F4NO2)] 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 0 0 0 338.19171279999983 AuxInfo=1/0/N:2;3;4;5;7;8;10;15;16;17;23;28;29;31;32;34;36;39;6;12;13;14;26;11;25;1;9;18;19;20;21;22;24;27;30;33;35;37;38;40;41;42/rA:42nH0C0C0C0C0F0C0C0H0C0O0F0F0F0C0C0C0H0H0H0H0H0C0H0O0N0H0C0C0H0C0C0H0C0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3418,-2.2311,-1.3181;.4646,-1.6391,-.4213;1.73,-1.253,.0064;2.9559,-1.629,-.7716;1.8449,-.4702,1.153;3.0776,-.0626,1.5565;.739,-.078,1.8756;-.5295,-.4657,1.4479;-1.3891,-.1381,2.0146;-.665,-1.2443,.297;-1.8681,-1.6576,-.2286;2.6748,-2.4063,-1.8387;3.8562,-2.3125,-.0183;3.6125,-.5381,-1.2483;-3.0849,-1.063,.2627;-4.2471,-1.7993,-.3992;-4.338,-3.2631,.0312;-4.134,-1.7209,-1.4847;-5.1639,-1.2678,-.1283;-4.4662,-3.3438,1.1148;-3.4372,-3.8154,-.2468;-5.192,-3.7487,-.4479;-3.1332,.4434,-.0295;-3.1477,-1.1795,1.3478;-3.75,1.1976,.7347;-2.5071,.8479,-1.1476;.474,4.1857,1.9693;.4486,3.6022,1.0555;-.7737,3.3429,.4319;-1.6941,3.7222,.8628;-.8231,2.5911,-.7448;.3699,2.0955,-1.2854;.3387,1.499,-2.1918;1.5895,2.3487,-.6623;2.5043,1.9475,-1.0835;1.6317,3.1058,.5102;2.5801,3.2975,.9994;.8656,.5426,2.753;-2.1471,2.25,-1.397;-1.9538,.1534,-1.6339;-2.9458,2.883,-1.0149;-2.0916,2.3868,-2.4775; Optimization CONF8 water 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 40 41 42 1 12 12 12 12 19 12 12 1 12 16 19 19 19 12 12 12 1 1 1 1 1 12 1 16 14 1 12 12 1 12 12 1 12 1 12 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 0 0 1 0 0 1 1 1 0 0 0 1 1 1 1 1 0 1 0 2 1 0 0 1 0 0 1 0 1 0 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 4.5500000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/herbicides/group12/beflubutamid/gaussian/water/CONF8/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 R42 R43 1 2 2 3 3 4 4 4 5 5 7 7 8 8 10 11 15 15 15 16 16 16 17 17 17 23 23 26 26 27 28 28 29 29 31 31 32 32 34 34 36 39 39 2 3 10 4 5 12 13 14 6 7 8 38 9 10 11 15 16 23 24 17 18 19 20 21 22 25 26 39 40 28 29 36 30 31 32 39 33 34 35 36 37 41 42 1.0815 1.3904 1.3956 1.4998 1.393 1.3497 1.3584 1.3596 1.3596 1.3781 1.3937 1.0821 1.0805 1.3961 1.3764 1.4407 1.5267 1.5352 1.0932 1.5285 1.0942 1.0938 1.0942 1.0926 1.093 1.2382 1.3438 1.4689 1.0124 1.0845 1.3965 1.3941 1.0847 1.3973 1.4003 1.5148 1.0855 1.3928 1.084 1.3963 1.0842 1.0884 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 1 1 3 2 2 4 3 3 3 12 12 13 3 3 6 5 5 8 7 7 9 2 2 8 10 11 11 11 16 16 23 15 15 15 17 17 18 16 16 16 20 20 21 15 15 25 23 23 39 27 27 29 28 28 30 29 29 32 31 31 33 32 32 35 28 28 34 26 26 26 31 31 41 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 8 8 8 10 10 10 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 23 23 23 26 26 26 28 28 28 29 29 29 31 31 31 32 32 32 34 34 34 36 36 36 39 39 39 39 39 39 3 10 10 4 5 5 12 13 14 13 14 14 6 7 7 8 38 38 9 10 10 8 11 11 15 16 23 24 23 24 24 17 18 19 18 19 19 20 21 22 21 22 22 25 26 26 39 40 40 29 36 36 30 31 31 32 39 39 33 34 34 35 36 36 34 37 37 31 41 42 41 42 42 120.6891 119.3205 119.9823 120.9748 118.9657 120.0287 112.5979 112.3432 112.0543 106.6632 106.5871 106.1424 119.1796 121.6929 119.117 119.3608 119.644 120.9824 118.6085 119.7642 121.6203 120.2325 115.2113 124.5467 118.9511 107.2202 111.5119 110.0628 111.5173 109.5804 106.959 112.6485 108.4745 107.2406 110.736 110.2267 107.3083 110.8783 111.3131 110.398 108.1399 108.0445 107.9459 119.7272 116.0413 124.2132 122.8691 116.6008 116.0634 119.7799 120.0888 120.13 120.0237 120.4584 119.5173 119.0405 120.9709 119.9151 119.4966 120.5962 119.9031 119.8591 120.0426 120.0948 119.7312 120.1884 120.0774 110.8589 108.4065 107.4847 111.0584 110.7183 108.1888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 10 10 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 6 6 5 5 38 38 7 7 9 9 2 8 10 10 10 11 11 11 23 23 23 24 24 24 11 11 16 16 24 24 15 15 15 18 18 18 19 19 19 15 15 25 25 23 23 23 40 40 40 27 27 36 36 27 27 29 29 28 28 30 30 29 29 39 39 29 29 29 32 32 32 31 31 33 33 32 32 35 35 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 10 10 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 26 26 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31 31 31 31 32 32 32 32 34 34 34 34 3 3 3 3 10 10 10 10 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 26 26 26 26 39 39 39 39 39 39 29 29 29 29 36 36 36 36 31 31 31 31 32 32 32 32 39 39 39 39 39 39 34 34 34 34 36 36 36 36 4 5 4 5 8 11 8 11 12 13 14 12 13 14 6 7 6 7 8 38 8 38 9 10 9 10 2 11 2 11 15 15 16 23 24 17 18 19 17 18 19 17 18 19 25 26 25 26 25 26 20 21 22 20 21 22 20 21 22 39 40 39 40 31 41 42 31 41 42 30 31 30 31 34 37 34 37 32 39 32 39 33 34 33 34 26 41 42 26 41 42 35 36 35 36 28 37 28 37 0.8616 178.841 -178.1001 -0.1207 -179.1935 -0.2616 -0.2176 178.7144 -3.1079 -123.5637 117.0408 178.9341 58.4783 -60.9172 -178.3906 0.4185 -0.3917 178.4174 -0.3675 -179.081 178.4423 -0.2711 -179.0327 0.0192 -0.337 178.715 0.2699 -178.5569 179.2925 0.4657 -166.46 12.4196 -174.8532 62.8091 -55.7282 65.677 -57.2724 -172.8744 -171.9887 65.0619 -50.5401 -53.7582 -176.7076 67.6904 -150.1547 31.3342 90.014 -88.497 -29.7772 151.7117 59.1772 -61.2533 178.8826 -179.1471 60.4224 -59.4417 -60.5582 179.0112 59.1471 -163.3324 -8.0169 18.2312 173.5467 84.4084 -37.7362 -154.4634 -71.029 166.8265 50.0993 -0.1719 -179.9041 179.4252 -0.307 179.622 0.2552 0.0262 -179.3407 0.341 177.2203 -179.3926 -2.5133 179.1628 -0.0984 2.2498 -177.0114 -104.1671 16.4166 136.6317 72.6851 -166.7311 -46.5161 179.1377 -0.1792 -0.1205 -179.4374 0.2153 179.5828 -179.1 0.2676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00210 0.00217 0.00237 0.00308 0.00380 0.00645 0.00725 0.01155 0.01371 0.01600 0.01699 0.01727 0.01763 0.01801 0.01943 0.02054 0.02303 0.02360 0.02457 0.02538 0.02597 0.02773 0.02819 0.02916 0.02954 0.03201 0.03434 0.03576 0.03777 0.03995 0.04485 0.04487 0.04917 0.05047 0.06243 0.06379 0.07064 0.07186 0.08705 0.09344 0.10725 0.10744 0.10777 0.11173 0.11366 0.11455 0.11751 0.11859 0.11940 0.12078 0.12138 0.12273 0.12623 0.13975 0.14075 0.15748 0.17280 0.17824 0.18234 0.18538 0.18707 0.18985 0.19355 0.19561 0.19810 0.20238 0.20837 0.21026 0.21160 0.21779 0.22437 0.23024 0.23335 0.23850 0.26181 0.27580 0.28168 0.29167 0.29614 0.29808 0.30540 0.31449 0.32020 0.32706 0.32982 0.33114 0.33284 0.33409 0.33523 0.33817 0.34194 0.34311 0.34676 0.35174 0.35276 0.35510 0.35572 0.35678 0.35780 0.36038 0.36323 0.36506 0.37094 0.39559 0.40716 0.41082 0.41919 0.43850 0.45333 0.45982 0.46017 0.46949 0.47156 0.47541 0.50004 0.50329 0.50495 0.53350 0.72515 0.90435 Angle between quadratic step and forces= 68.29 degrees. 1 2 0.00019516 0.00000001 0.00000000 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 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.04381 2.62748 2.63738 2.83424 2.63245 2.55055 2.56704 2.56930 2.56931 2.60416 2.63377 2.04484 2.04176 2.63827 2.60108 2.72251 2.88511 2.90105 2.06591 2.88853 2.06780 2.06690 2.06770 2.06465 2.06547 2.33995 2.53948 2.77574 1.91310 2.04933 2.63903 2.63446 2.04983 2.64044 2.64622 2.86264 2.05130 2.63198 2.04850 2.63869 2.04889 2.05683 2.06088 2.10642 2.08253 2.09409 2.11141 2.07634 2.09490 1.96520 1.96076 1.95572 1.86162 1.86030 1.85253 2.08008 2.12394 2.07898 2.08324 2.08818 2.11154 2.07011 2.09028 2.12267 2.09845 2.01082 2.17375 2.07609 1.87135 1.94625 1.92096 1.94634 1.91254 1.86679 1.96609 1.89324 1.87170 1.93271 1.92382 1.87288 1.93519 1.94278 1.92681 1.88740 1.88573 1.88401 2.08963 2.02530 2.16793 2.14447 2.03507 2.02569 2.09055 2.09595 2.09666 2.09481 2.10240 2.08597 2.07765 2.11134 2.09291 2.08561 2.10480 2.09270 2.09194 2.09514 2.09605 2.08970 2.09768 2.09575 1.93485 1.89205 1.87596 1.93833 1.93240 1.88825 0.01504 3.12136 -3.10843 -0.00211 -3.12752 -0.00457 -0.00380 3.11915 -0.05424 -2.15659 2.04275 3.12299 1.02064 -1.06321 -3.11350 0.00730 -0.00684 3.11397 -0.00641 -3.12555 3.11441 -0.00473 -3.12471 0.00034 -0.00588 3.11916 0.00471 -3.11641 3.12924 0.00813 -2.90528 0.21676 -3.05176 1.09623 -0.97264 1.14628 -0.99959 -3.01723 -3.00177 1.13555 -0.88209 -0.93826 -3.08413 1.18142 -2.62069 0.54689 1.57104 -1.54456 -0.51971 2.64787 1.03284 -1.06907 3.12209 -3.12671 1.05457 -1.03745 -1.05694 3.12434 1.03231 -2.85069 -0.13992 0.31819 3.02896 1.47320 -0.65862 -2.69589 -1.23969 2.91167 0.87440 -0.00300 -3.13992 3.13156 -0.00536 3.13500 0.00445 0.00046 -3.13009 0.00595 3.09308 -3.13099 -0.04387 3.12698 -0.00172 0.03927 -3.08943 -1.81806 0.28652 2.38467 1.26859 -2.91001 -0.81186 3.12654 -0.00313 -0.00210 -3.13177 0.00376 3.13431 -3.12588 0.00467 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00002 -0.00000 0.00002 0.00006 0.00004 0.00005 -0.00013 -0.00014 -0.00012 -0.00012 -0.00017 -0.00017 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00006 -0.00005 -0.00003 -0.00005 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00005 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00005 0.00001 -0.00003 -0.00005 -0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00004 -0.00004 -0.00006 -0.00003 -0.00001 0.00002 0.00005 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00020 -0.00022 0.00009 0.00010 0.00011 0.00005 0.00003 0.00004 0.00002 -0.00000 0.00002 0.00006 0.00004 0.00005 -0.00013 -0.00014 -0.00012 -0.00012 -0.00017 -0.00017 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00006 -0.00005 -0.00003 -0.00005 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 2.04382 2.62746 2.63739 2.83425 2.63246 2.55054 2.56703 2.56932 2.56933 2.60415 2.63378 2.04484 2.04176 2.63827 2.60107 2.72256 2.88511 2.90104 2.06590 2.88853 2.06780 2.06690 2.06770 2.06465 2.06548 2.33996 2.53947 2.77572 1.91310 2.04933 2.63904 2.63445 2.04984 2.64042 2.64624 2.86263 2.05130 2.63196 2.04850 2.63871 2.04889 2.05684 2.06088 2.10642 2.08253 2.09409 2.11140 2.07635 2.09490 1.96519 1.96076 1.95571 1.86163 1.86029 1.85255 2.08007 2.12394 2.07899 2.08324 2.08819 2.11154 2.07010 2.09028 2.12268 2.09844 2.01081 2.17377 2.07607 1.87134 1.94623 1.92094 1.94635 1.91257 1.86680 1.96609 1.89324 1.87169 1.93273 1.92382 1.87287 1.93519 1.94278 1.92680 1.88740 1.88573 1.88402 2.08964 2.02531 2.16792 2.14449 2.03507 2.02568 2.09054 2.09596 2.09666 2.09480 2.10239 2.08598 2.07765 2.11134 2.09290 2.08560 2.10480 2.09271 2.09194 2.09514 2.09604 2.08970 2.09769 2.09574 1.93485 1.89205 1.87594 1.93834 1.93241 1.88826 0.01502 3.12140 -3.10848 -0.00209 -3.12755 -0.00462 -0.00380 3.11913 -0.05423 -2.15657 2.04275 3.12295 1.02060 -1.06326 -3.11354 0.00729 -0.00681 3.11402 -0.00642 -3.12556 3.11443 -0.00471 -3.12471 0.00035 -0.00587 3.11918 0.00470 -3.11639 3.12924 0.00815 -2.90547 0.21654 -3.05167 1.09632 -0.97253 1.14633 -0.99957 -3.01719 -3.00174 1.13554 -0.88207 -0.93820 -3.08409 1.18147 -2.62083 0.54675 1.57092 -1.54469 -0.51988 2.64770 1.03279 -1.06912 3.12204 -3.12674 1.05453 -1.03749 -1.05697 3.12430 1.03227 -2.85070 -0.13990 0.31817 3.02897 1.47322 -0.65860 -2.69588 -1.23971 2.91165 0.87438 -0.00301 -3.13993 3.13156 -0.00535 3.13501 0.00447 0.00046 -3.13008 0.00594 3.09308 -3.13099 -0.04386 3.12699 -0.00172 0.03927 -3.08944 -1.81812 0.28647 2.38464 1.26855 -2.91005 -0.81188 3.12655 -0.00311 -0.00211 -3.13177 0.00374 3.13430 -3.12589 0.00466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000899 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.980334e-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 R42 R43 1 2 2 3 3 4 4 4 5 5 7 7 8 8 10 11 15 15 15 16 16 16 17 17 17 23 23 26 26 27 28 28 29 29 31 31 32 32 34 34 36 39 39 2 3 10 4 5 12 13 14 6 7 8 38 9 10 11 15 16 23 24 17 18 19 20 21 22 25 26 39 40 28 29 36 30 31 32 39 33 34 35 36 37 41 42 1.0815 1.3904 1.3956 1.4998 1.393 1.3497 1.3584 1.3596 1.3596 1.3781 1.3937 1.0821 1.0805 1.3961 1.3764 1.4407 1.5267 1.5352 1.0932 1.5285 1.0942 1.0938 1.0942 1.0926 1.093 1.2382 1.3438 1.4689 1.0124 1.0845 1.3965 1.3941 1.0847 1.3973 1.4003 1.5148 1.0855 1.3928 1.084 1.3963 1.0842 1.0884 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 1 1 3 2 2 4 3 3 3 12 12 13 3 3 6 5 5 8 7 7 9 2 2 8 10 11 11 11 16 16 23 15 15 15 17 17 18 16 16 16 20 20 21 15 15 25 23 23 39 27 27 29 28 28 30 29 29 32 31 31 33 32 32 35 28 28 34 26 26 26 31 31 41 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 8 8 8 10 10 10 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 23 23 23 26 26 26 28 28 28 29 29 29 31 31 31 32 32 32 34 34 34 36 36 36 39 39 39 39 39 39 3 10 10 4 5 5 12 13 14 13 14 14 6 7 7 8 38 38 9 10 10 8 11 11 15 16 23 24 23 24 24 17 18 19 18 19 19 20 21 22 21 22 22 25 26 26 39 40 40 29 36 36 30 31 31 32 39 39 33 34 34 35 36 36 34 37 37 31 41 42 41 42 42 120.6891 119.3205 119.9823 120.9748 118.9657 120.0287 112.5979 112.3432 112.0543 106.6632 106.5871 106.1424 119.1796 121.6929 119.117 119.3608 119.644 120.9824 118.6085 119.7642 121.6203 120.2325 115.2113 124.5467 118.9511 107.2202 111.5119 110.0628 111.5173 109.5804 106.959 112.6485 108.4745 107.2406 110.736 110.2267 107.3083 110.8783 111.3131 110.398 108.1399 108.0445 107.9459 119.7272 116.0413 124.2132 122.8691 116.6008 116.0634 119.7799 120.0888 120.13 120.0237 120.4584 119.5173 119.0405 120.9709 119.9151 119.4966 120.5962 119.9031 119.8591 120.0426 120.0948 119.7312 120.1884 120.0774 110.8589 108.4065 107.4847 111.0584 110.7183 108.1888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 1 1 10 10 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 6 6 5 5 38 38 7 7 9 9 2 8 10 10 10 11 11 11 23 23 23 24 24 24 11 11 16 16 24 24 15 15 15 18 18 18 19 19 19 15 15 25 25 23 23 23 40 40 40 27 27 36 36 27 27 29 29 28 28 30 30 29 29 39 39 29 29 29 32 32 32 31 31 33 33 32 32 35 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 10 10 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 26 26 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31 31 31 31 32 32 32 32 34 34 34 3 3 3 3 10 10 10 10 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 26 26 26 26 39 39 39 39 39 39 29 29 29 29 36 36 36 36 31 31 31 31 32 32 32 32 39 39 39 39 39 39 34 34 34 34 36 36 36 4 5 4 5 8 11 8 11 12 13 14 12 13 14 6 7 6 7 8 38 8 38 9 10 9 10 2 11 2 11 15 15 16 23 24 17 18 19 17 18 19 17 18 19 25 26 25 26 25 26 20 21 22 20 21 22 20 21 22 39 40 39 40 31 41 42 31 41 42 30 31 30 31 34 37 34 37 32 39 32 39 33 34 33 34 26 41 42 26 41 42 35 36 35 36 28 37 28 0.8616 178.841 -178.1001 -0.1207 -179.1935 -0.2616 -0.2176 178.7144 -3.1079 -123.5637 117.0408 178.9341 58.4783 -60.9172 -178.3906 0.4185 -0.3917 178.4174 -0.3675 -179.081 178.4423 -0.2711 -179.0327 0.0192 -0.337 178.715 0.2699 -178.5569 179.2925 0.4657 -166.46 12.4196 -174.8532 62.8091 -55.7282 65.677 -57.2724 -172.8744 -171.9887 65.0619 -50.5401 -53.7582 -176.7076 67.6904 -150.1547 31.3342 90.014 -88.497 -29.7772 151.7117 59.1772 -61.2533 178.8826 -179.1471 60.4224 -59.4417 -60.5582 179.0112 59.1471 -163.3324 -8.0169 18.2312 173.5467 84.4084 -37.7362 -154.4634 -71.029 166.8265 50.0993 -0.1719 -179.9041 179.4252 -0.307 179.622 0.2552 0.0262 -179.3407 0.341 177.2203 -179.3926 -2.5133 179.1628 -0.0984 2.2498 -177.0114 -104.1671 16.4166 136.6317 72.6851 -166.7311 -46.5161 179.1377 -0.1792 -0.1205 -179.4374 0.2153 179.5828 -179.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 677 A 652 A 652 1036 677 92 92 2360.8604703726 42 42 42 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 -0.0517863374 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.081538 0.000000 2.153587 1.390402 0.000000 2.737571 2.515780 1.499814 0.000000 3.386133 2.397867 1.393034 2.506210 0.000000 4.522179 3.636595 2.374012 2.808694 1.359618 0.000000 3.872108 2.790731 2.420055 3.785231 1.378060 2.360299 0.000000 3.395061 2.420557 2.793434 4.292735 2.392685 3.631209 1.393729 0.000000 4.299242 3.409248 3.873611 5.372600 3.363281 4.490788 2.133525 1.080451 0.000000 2.143799 1.395644 2.412573 3.794801 2.762497 4.121861 2.413197 1.396111 2.167533 0.000000 2.529705 2.340711 3.628387 4.854491 4.135814 5.494600 3.704060 2.454210 2.751444 1.376433 0.000000 2.396735 2.735365 2.372092 1.349692 3.658785 4.145147 4.792054 4.983449 6.042135 4.131000 4.877512 0.000000 3.747926 3.481198 2.375664 1.358421 2.968321 2.854465 4.277452 4.979454 6.031080 4.656346 5.765460 2.172198 0.000000 3.683576 3.435926 2.372624 1.359615 2.982502 2.894733 4.269383 4.942813 5.985248 4.602594 5.685967 2.172082 2.172751 0.000000 3.950383 3.660418 4.825448 6.154734 5.044480 6.375818 4.265445 2.879466 2.607736 2.426925 1.440691 6.276427 7.058250 6.885774 0.000000 4.699884 4.714479 6.015698 7.214583 6.425571 7.777660 5.744465 4.360095 4.093154 3.691094 2.389320 7.095957 8.128463 8.005323 1.526736 0.000000 4.978544 5.089897 6.392311 7.517637 6.876539 8.219542 6.270826 4.933282 4.732417 4.199679 2.957291 7.308144 8.249288 8.501381 2.542571 1.528546 0.000000 4.507945 4.720734 6.068740 7.126274 6.653538 8.000450 6.143118 4.813357 4.720729 3.928891 2.591614 6.852370 8.145228 7.839921 2.141738 1.094232 2.172140 0.000000 5.714566 5.648339 6.895228 8.153199 7.169449 8.497849 6.346315 4.960349 4.485218 4.519022 3.320292 8.103448 9.081048 8.877643 2.125344 1.093758 2.165364 1.762327 0.000000 5.502165 5.438604 6.632709 7.847676 6.934605 8.238328 6.191830 4.887936 4.533712 4.418812 3.376116 7.784295 8.462258 8.872548 2.799350 2.173887 1.094178 3.082508 2.518248 0.000000 4.235389 4.471121 5.773220 6.776944 6.407049 7.731634 5.992840 4.748420 4.778231 3.819903 2.668072 6.471147 7.450150 7.838529 2.821317 2.178108 1.092567 2.530872 3.079897 1.770682 0.000000 5.803754 6.037265 7.372196 8.425302 7.926499 9.273161 7.351888 6.009258 5.793320 5.226951 3.933104 8.100775 9.171559 9.405783 3.486869 2.166959 1.093001 2.511296 2.501553 1.769964 1.767555 0.000000 4.570454 4.175451 5.150687 6.474720 5.197510 6.430026 4.346823 3.128546 2.749177 3.007787 2.460563 6.717579 7.513074 6.924843 1.535169 2.531203 3.897903 2.793505 2.657424 4.174802 4.275194 4.689117 0.000000 4.515514 4.048477 5.059376 6.476741 5.046542 6.328187 4.074174 2.715628 2.149859 2.696765 2.085991 6.749835 7.225309 7.269991 1.093231 2.155178 2.737118 3.047856 2.500319 2.544935 3.094314 3.742263 2.128607 0.000000 5.719514 5.210192 6.047006 7.431506 5.853158 6.991401 4.804143 3.694086 2.999290 3.958736 3.552716 7.803049 8.410810 7.819969 2.403168 3.242511 4.553980 3.686587 2.970213 4.613163 5.117766 5.286202 1.238247 2.527672 0.000000 4.198287 3.942552 4.868117 6.010012 5.096086 6.271400 4.531474 3.517490 3.495947 3.139664 2.744164 6.157810 7.194085 6.275418 2.444186 3.255008 4.652121 3.059269 3.545971 5.150412 4.839741 5.369106 1.343836 3.278431 2.282630 0.000000 7.211102 6.296321 5.916956 6.890834 4.921767 4.999780 4.272929 4.786879 4.708342 5.794725 6.667892 7.924535 7.590544 6.520586 6.567098 7.982374 9.077277 8.249380 8.119535 9.045938 9.177525 10.044991 5.568809 6.502989 5.319325 5.453736 0.000000 6.298688 5.445463 5.129932 6.082023 4.306309 4.538070 3.781623 4.202197 4.276338 5.030341 5.889165 7.030957 6.910045 5.697427 5.905781 7.303560 8.431740 7.469223 7.524575 8.509175 8.474520 9.386886 4.897413 5.990353 4.849082 4.601800 1.084460 0.000000 5.947841 5.204048 5.250944 6.330763 4.681606 5.262652 4.009372 3.949319 3.873121 4.590489 5.161336 7.078189 7.322739 6.093012 4.978142 6.260754 7.516959 6.372392 6.391130 7.668951 7.667913 8.401602 3.766583 5.189159 3.681366 3.424139 2.151901 1.396513 0.000000 6.659050 5.920510 6.100050 7.275233 5.494117 6.129892 4.624602 4.385948 4.039963 5.103436 5.492150 7.996428 8.246178 7.125123 5.019153 6.212610 7.515075 6.410227 6.158072 7.594455 7.815701 8.352704 3.690180 5.135648 3.258324 3.600598 2.477886 2.154715 1.084725 0.000000 4.993919 4.433655 4.675428 5.664836 4.482340 5.249173 4.053432 3.773268 3.922109 3.977481 4.405662 6.197171 6.816778 5.451606 4.413911 5.578372 6.872295 5.486608 5.840708 7.207836 6.937212 7.705115 3.234306 4.899027 3.563379 2.457003 3.404645 2.425047 1.397259 2.149985 0.000000 4.326876 3.834479 3.838171 4.563300 3.834657 4.479536 3.853843 3.852179 4.355792 3.837875 4.495696 5.087728 5.761151 4.177607 4.930284 6.104990 7.253442 5.906763 6.578259 7.663844 7.107168 8.111178 4.071623 5.480264 4.675510 3.138857 3.869454 2.785008 2.410979 3.394203 1.400322 0.000000 3.831126 3.605333 3.787014 4.318676 4.163409 4.897982 4.380705 4.226214 4.833129 3.837612 4.323010 4.564341 5.623567 3.969619 4.930425 5.926359 7.035006 5.556380 6.495560 7.581135 6.803237 7.821076 4.224219 5.644369 5.037157 3.100465 4.954903 3.870472 3.394277 4.290124 2.153156 1.085504 0.000000 4.791821 4.150442 3.665973 4.207280 3.362592 3.598953 3.612896 4.106564 4.714047 4.348868 5.309769 5.017105 5.222971 3.573475 5.860453 7.165239 8.191996 7.070847 7.679382 8.499068 7.964734 9.122152 5.131704 6.239438 5.638009 4.389768 3.397710 2.413306 2.787587 3.872284 2.426134 1.392782 2.150720 0.000000 4.710843 4.178805 3.468523 3.618391 3.358868 3.367376 3.996829 4.629786 5.395008 4.705032 5.731052 4.422069 4.594560 2.726485 6.489478 7.751581 8.672329 7.595060 8.369655 9.023154 8.319387 9.596011 5.929063 6.901779 6.556209 5.130961 4.295470 3.396947 3.871523 4.956183 3.405882 2.149023 2.473642 1.084019 0.000000 5.786948 4.974305 4.388918 5.080841 3.639587 3.636553 3.577329 4.278454 4.680923 4.923739 5.956855 6.081767 5.880936 4.504901 6.299643 7.710137 8.742389 7.779453 8.106531 8.896427 8.612182 9.719304 5.484818 6.473651 5.714367 4.997582 2.153011 1.394096 2.418321 3.400754 2.804595 2.415966 3.399115 1.396336 2.154726 0.000000 6.398919 5.555520 4.734551 5.248670 3.841882 3.442185 3.943472 4.902265 5.346817 5.625988 6.771076 6.371552 5.842619 4.564011 7.186667 8.633846 9.583272 8.742688 9.059970 9.683495 9.399712 10.590064 6.468824 7.278258 6.674545 6.040665 2.482982 2.153871 3.401772 4.297407 3.888798 3.398535 4.294383 2.154712 2.483283 1.084225 0.000000 4.953894 3.872544 3.393407 4.637705 2.131913 2.586710 1.082083 2.160111 2.468196 3.401071 4.604734 5.749111 4.977485 4.972360 4.938145 6.446661 6.997747 6.933792 6.923388 6.798156 6.819432 8.084233 4.872515 4.587642 5.079900 5.165513 3.746971 3.523716 3.989538 4.498262 4.391142 4.354964 5.063880 3.930711 4.402006 3.490982 3.688398 0.000000 5.126514 4.785177 5.410396 6.440336 5.462409 6.431882 4.945557 4.252549 4.232725 4.156436 4.088030 6.717599 7.665283 6.400704 3.822180 4.669202 6.101933 4.441059 4.804711 6.555676 6.306825 6.793842 2.471031 4.505147 2.867195 1.468858 4.684986 3.818534 2.534864 2.734798 1.514844 2.524179 2.715704 3.809438 4.671722 4.318444 5.402432 5.404916 0.000000 3.324971 3.245307 4.270690 5.293871 4.752413 5.961570 4.429556 3.450908 3.703377 2.709743 2.293847 5.293135 6.515110 5.622344 2.521029 3.255206 4.486562 2.878985 3.819857 5.108565 4.458234 5.207595 2.012245 3.477442 3.150700 1.012368 5.927615 4.989890 3.979087 4.363144 2.830422 3.048401 2.716191 4.279986 4.836930 5.115583 6.113553 5.229188 2.118756 0.000000 6.087281 5.695013 6.325616 7.432884 6.236613 7.181316 5.540807 4.808056 4.552831 4.894692 4.732557 7.761849 8.617095 7.400734 4.149950 4.898555 6.388067 4.777887 4.789079 6.754255 6.760212 7.024718 2.637784 4.703972 2.559020 2.086108 4.722064 4.040592 2.650082 2.407658 2.159704 3.418651 3.753505 4.580310 5.530229 4.830040 5.896192 5.848173 1.088428 2.969534 0.000000 5.347073 5.193283 5.832897 6.671854 6.069511 6.999557 5.747751 5.097547 5.200702 4.787263 4.633011 6.789693 7.969154 6.527098 4.516183 5.146712 6.577357 4.693641 5.321114 7.168197 6.727147 7.167767 3.294632 5.335467 3.805645 2.075926 5.439855 4.517963 3.333973 3.619192 2.157080 2.750387 2.603113 4.104467 4.822643 4.827602 5.894269 6.285172 1.090570 2.391433 1.764955 0.000000 C18H17F4NO2 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 0 0 0 338.19171279999983 AuxInfo=1/0/N:2;3;4;5;7;8;10;15;16;17;23;28;29;31;32;34;36;39;6;12;13;14;26;11;25;1;9;18;19;20;21;22;24;27;30;33;35;37;38;40;41;42/rA:42nH0C0C0C0C0F0C0C0H0C0O0F0F0F0C0C0C0H0H0H0H0H0C0H0O0N0H0C0C0H0C0C0H0C0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5359,-2.2983,-1.081;.6303,-1.6351,-.2318;1.8779,-1.1741,.1732;3.1229,-1.5668,-.5652;1.9557,-.3019,1.2566;3.1702,.1775,1.6357;.8305,.1068,1.9393;-.4202,-.3559,1.5343;-1.2956,-.0153,2.0682;-.5186,-1.2251,.4462;-1.7022,-1.7186,-.054;2.8781,-2.4331,-1.5708;4.0387,-2.1589,.2448;3.747,-.494,-1.1203;-2.9428,-1.1299,.3816;-4.0734,-1.9544,-.2291;-4.119,-3.383,.3125;-3.9529,-1.956,-1.3167;-5.01,-1.4354,-.0063;-4.2546,-3.3843,1.3982;-3.1976,-3.9239,.0841;-4.9517,-3.933,-.1333;-3.039,.3469,-.0264;-3.0119,-1.1646,1.4721;-3.688,1.1361,.6731;-2.4165,.6853,-1.1682;.4214,4.3534,1.7013;.4242,3.7008,.8353;-.7828,3.3525,.2253;-1.7194,3.732,.6194;-.7959,2.511,-.89;.4181,2.0164,-1.3827;.4155,1.3511,-2.2404;1.6226,2.3584,-.7728;2.5543,1.9575,-1.1556;1.6284,3.2046,.3379;2.5652,3.4658,.8172;.9279,.797,2.7669;-2.1015,2.0755,-1.5228;-1.8356,-.0253,-1.5956;-2.9246,2.7083,-1.1962;-2.0405,2.1305,-2.6102; 0.2924677 0.1832401 0.1349365 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= 652 RedAO= T EigKep= 1.14D-06 NBF= 652 NBsUse= 651 1.00D-06 EigRej= 5.92D-07 NBFU= 651 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= 672 672 672 672 672 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1301.17827647242 -1301.17827647 1 1.296274833971e+03 -7.772514528702e+03 2.814239438596e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323691360 LenY= 11323232354 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 13007 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= 810000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.14D-14 1.00D-09 XBig12= 2.70D+02 6.34D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.14D-14 1.00D-09 XBig12= 5.02D+01 1.24D+00. 126 vectors produced by pass 2 Test12= 5.14D-14 1.00D-09 XBig12= 5.30D-01 5.69D-02. 126 vectors produced by pass 3 Test12= 5.14D-14 1.00D-09 XBig12= 2.01D-03 2.61D-03. 126 vectors produced by pass 4 Test12= 5.14D-14 1.00D-09 XBig12= 5.33D-06 1.26D-04. 119 vectors produced by pass 5 Test12= 5.14D-14 1.00D-09 XBig12= 1.03D-08 4.97D-06. 42 vectors produced by pass 6 Test12= 5.14D-14 1.00D-09 XBig12= 1.59D-11 2.48D-07. 3 vectors produced by pass 7 Test12= 5.14D-14 1.00D-09 XBig12= 2.49D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 794 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.981 8.347 282.298 -7.379 52.633 300.946 388.636 4.950 292.408 -7.384 67.961 327.778 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52062.300S Tue Feb 7 18:18:41 2023 -24.72771 -24.72308 -24.72251 -24.70634 -19.16952 -19.10850 -14.34831 -10.44562 -10.28699 -10.27612 -10.25404 -10.24344 -10.21987 -10.21011 -10.19992 -10.19586 -10.19527 -10.18481 -10.17467 -10.17445 -10.17412 -10.17406 -10.17389 -10.17325 -10.15521 -1.33032 -1.24612 -1.24186 -1.23903 -1.08550 -1.05159 -0.93861 -0.89219 -0.86017 -0.81465 -0.80385 -0.77320 -0.76108 -0.74866 -0.72358 -0.71770 -0.68655 -0.65833 -0.64114 -0.61440 -0.60946 -0.60893 -0.60633 -0.60281 -0.58788 -0.58213 -0.55909 -0.53868 -0.53000 -0.52013 -0.51081 -0.49523 -0.48822 -0.48157 -0.47400 -0.46921 -0.46264 -0.46016 -0.45525 -0.44741 -0.44717 -0.44180 -0.44009 -0.43545 -0.42826 -0.42772 -0.42543 -0.42101 -0.41713 -0.41110 -0.39527 -0.38888 -0.38208 -0.37286 -0.36393 -0.36207 -0.35425 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1.10348 1.10916 1.11390 1.12366 1.13301 1.13480 1.14915 1.15199 1.15814 1.16974 1.18724 1.18915 1.20981 1.21468 1.22160 1.24793 1.24883 1.26835 1.28210 1.28984 1.30479 1.31799 1.32722 1.34641 1.36056 1.36451 1.37883 1.38825 1.40310 1.41137 1.41345 1.43202 1.43796 1.44465 1.44758 1.47457 1.47755 1.48120 1.48262 1.49239 1.49719 1.50250 1.50992 1.51378 1.52011 1.52646 1.52967 1.53806 1.54024 1.55204 1.55397 1.56068 1.56809 1.57359 1.57687 1.58532 1.59040 1.60051 1.60359 1.60672 1.61787 1.62467 1.63057 1.63576 1.64823 1.65928 1.66496 1.66893 1.67817 1.68184 1.69369 1.69635 1.70089 1.70224 1.71568 1.72183 1.72850 1.73720 1.75121 1.75779 1.77115 1.77812 1.78297 1.78845 1.79803 1.80568 1.81382 1.81641 1.82942 1.83500 1.85859 1.86667 1.87730 1.88921 1.89510 1.90369 1.90719 1.91290 1.92863 1.93051 1.93916 1.94136 1.94894 1.94960 1.96159 1.96740 1.97186 1.98315 1.98398 1.98552 2.00289 2.00736 2.01942 2.02565 2.05502 2.06203 2.07038 2.07459 2.09911 2.10414 2.11118 2.11934 2.12607 2.15591 2.16383 2.17718 2.18125 2.18796 2.20282 2.21555 2.21816 2.23377 2.25358 2.27094 2.28879 2.29618 2.31035 2.32584 2.33800 2.35204 2.37387 2.37687 2.38721 2.40179 2.42224 2.43603 2.44495 2.45371 2.47614 2.48358 2.50717 2.52442 2.53840 2.55423 2.56150 2.59417 2.60109 2.60430 2.62438 2.64255 2.64487 2.66333 2.67047 2.68088 2.68726 2.70052 2.70901 2.71580 2.72339 2.73286 2.75300 2.76395 2.77687 2.78291 2.78836 2.79484 2.79964 2.80825 2.81999 2.82918 2.83896 2.84354 2.84496 2.85877 2.87162 2.87508 2.87935 2.89171 2.90537 2.91004 2.93019 2.93886 2.94315 2.94438 2.94734 2.95632 2.96776 2.97097 2.98666 3.00183 3.01574 3.02276 3.04013 3.05746 3.06167 3.08955 3.10011 3.12334 3.13547 3.15111 3.17859 3.18562 3.20608 3.21571 3.22240 3.24896 3.28492 3.33190 3.35362 3.38885 3.39990 3.41288 3.43342 3.44906 3.46259 3.50707 3.53321 3.56583 3.58640 3.59693 3.63649 3.64488 3.66934 3.70256 3.72480 3.73681 3.74256 3.75637 3.75944 3.76816 3.78644 3.79048 3.81065 3.81956 3.82467 3.84666 3.86429 3.87444 3.89671 3.91603 3.92500 3.96601 3.97538 4.00458 4.02705 4.05051 4.06909 4.10347 4.11046 4.13593 4.15277 4.15675 4.16458 4.16840 4.18132 4.20690 4.20991 4.24717 4.33364 4.35327 4.70455 4.82045 4.84905 4.85373 4.88230 4.90473 4.94078 4.94977 5.12424 5.15088 5.26004 5.42447 5.77033 5.83711 6.31407 6.35774 6.37102 6.37632 6.38224 6.39756 6.42197 6.48266 6.54574 6.71155 6.75561 6.77252 23.49479 23.63976 23.67460 23.81328 23.86971 23.89841 23.91558 23.92965 23.96891 23.98288 23.99335 24.00035 24.04408 24.08520 24.09021 24.10102 24.17390 24.19722 35.62430 49.97733 50.02833 66.74571 66.77009 66.81470 66.83955 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 40 41 42 H C C C C F C C H C O F F F C C C H H H H H C H O N H C C H C C H C H C H H C H H H 0.171545 0.199967 -0.549962 1.036359 -0.560817 -0.156798 0.132755 0.423245 0.189783 -0.806235 -0.039268 -0.142046 -0.091025 -0.073525 -0.029843 -0.379088 -0.560359 0.183070 0.187699 0.153098 0.153962 0.159903 -0.008410 0.242927 -0.450278 0.064853 0.164295 -0.136507 -0.827605 0.156298 1.235016 -0.462833 0.152311 0.253086 0.165085 -0.425262 0.164349 0.186826 -0.779203 0.299876 0.193920 0.208836 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 8 10 11 12 13 14 15 16 17 23 25 26 28 29 31 32 34 36 39 C C C C F C C C O F F F C C C C O N C C C C C C C 0.371512 -0.549962 1.036359 -0.560817 -0.156798 0.319581 0.613028 -0.806235 -0.039268 -0.142046 -0.091025 -0.073525 0.213084 -0.008319 -0.093397 -0.008410 -0.450278 0.364729 0.027788 -0.671308 1.235016 -0.310522 0.418171 -0.260913 -0.376447 0.00000 -1.06050262e+00 -3.98990219e-01 -6.61928875e-01 3.70980602e+02 8.34682931e+00 2.82298241e+02 -7.37921982e+00 5.26334587e+01 3.00945664e+02 -2.0931 -0.0007 0.0009 0.0010 3.9088 10.3044 21.1933 29.0718 33.7425 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8942 28.8566 33.6841 43.4351 51.2963 59.0732 73.6658 79.8554 107.9623 128.7875 130.2195 140.4468 172.5808 181.5336 199.9379 235.8801 263.9995 272.8409 295.2072 324.8091 330.5861 361.8228 370.4880 377.3754 384.3423 394.6789 411.3152 465.3200 478.9701 501.6213 531.5873 550.0594 556.9818 599.2172 604.2219 628.2100 632.7874 643.9472 668.8057 689.6674 710.9980 729.4600 740.8602 758.7656 763.6067 771.7313 809.9640 823.1352 834.3502 859.2339 860.9263 894.7765 904.1050 932.7815 945.1097 963.8350 993.5307 994.4149 1010.7879 1014.9278 1020.6936 1044.1375 1046.9303 1048.6184 1054.3396 1077.8949 1090.1283 1108.8025 1116.2825 1152.5014 1158.7276 1177.4258 1198.6133 1204.1708 1220.8141 1233.0587 1253.4993 1285.5085 1291.7554 1295.0047 1305.3817 1319.0870 1338.1941 1340.7567 1357.1062 1370.1952 1385.9396 1393.2034 1405.1725 1459.9692 1463.6879 1476.2299 1478.9733 1479.1617 1488.1242 1516.3172 1521.4487 1552.6181 1620.4654 1628.7077 1636.8248 1641.6005 1662.4801 3027.5533 3040.7152 3064.5065 3078.9773 3084.6004 3093.6966 3102.4561 3141.0491 3161.0817 3164.9807 3173.9426 3182.4724 3191.9422 3210.4194 3217.8867 3224.8621 3580.6772 7.7064 4.8529 13.8306 4.4787 6.5531 6.2478 6.0247 3.9107 3.0139 4.7519 4.4074 5.4338 3.9423 3.4653 5.7139 2.1147 7.1317 2.6425 5.6860 7.8999 9.8489 3.2979 3.1219 3.8525 4.6227 6.3762 2.8318 4.2898 8.7492 3.7490 5.6450 9.9218 4.8890 4.0288 3.9631 1.8669 5.9389 2.9840 6.8160 3.9474 1.6430 3.9287 4.1947 3.9152 3.4196 2.5065 2.0104 3.7193 1.5205 1.4428 1.9840 1.5918 4.2025 1.6142 1.7431 1.3503 1.5717 2.4209 1.3858 4.7253 2.2177 3.4160 9.5594 2.4977 3.5391 3.4099 7.5958 1.5759 2.2601 1.7962 1.6147 1.1030 1.1455 2.2838 2.8759 6.0352 1.3690 1.8114 2.1666 1.2402 2.9441 1.2181 3.9251 7.8172 1.2724 1.3181 1.3535 1.3199 1.2612 3.9531 1.0951 1.2725 1.3466 1.2474 1.0639 2.8808 2.2245 2.0236 5.5775 7.2963 6.0478 6.6415 7.4777 1.0360 1.0615 1.0864 1.0999 1.0626 1.1025 1.1030 1.1046 1.0878 1.0875 1.0909 1.0946 1.0983 1.0909 1.0923 1.0946 1.0775 0.0020 0.0024 0.0092 0.0050 0.0102 0.0128 0.0193 0.0147 0.0207 0.0464 0.0440 0.0632 0.0692 0.0673 0.1346 0.0693 0.2929 0.1159 0.2919 0.4911 0.6342 0.2544 0.2525 0.3233 0.4023 0.5852 0.2823 0.5473 1.1826 0.5558 0.9399 1.7687 0.8936 0.8523 0.8525 0.4341 1.4011 0.7290 1.7963 1.1062 0.4894 1.2317 1.3565 1.3281 1.1748 0.8795 0.7771 1.4847 0.6236 0.6276 0.8664 0.7509 2.0239 0.8275 0.9174 0.7391 0.9141 1.4105 0.8342 2.8678 1.3613 2.1942 6.1733 1.6182 2.3180 2.3342 5.3184 1.1415 1.6593 1.4057 1.2773 0.9010 0.9696 1.9511 2.5253 5.4064 1.2673 1.7636 2.1300 1.2254 2.9558 1.2488 4.1413 8.2795 1.3807 1.4580 1.5318 1.5094 1.4672 4.9645 1.3823 1.6339 1.7355 1.6080 1.3882 3.9026 3.0339 2.8741 8.6292 11.4035 9.5467 10.5451 12.1767 5.5947 5.7827 6.0114 6.1437 5.9569 6.2168 6.2549 6.4211 6.4045 6.4186 6.4748 6.5318 6.5931 6.6245 6.6641 6.7072 8.1393 1.9123 1.2301 0.0554 2.3399 0.8265 13.5063 0.0556 1.1477 2.7353 5.0408 0.9200 0.8137 1.7358 1.9039 2.4604 1.6782 5.3378 3.9682 16.3270 6.2483 4.4613 6.2488 0.2268 15.0451 7.6163 8.3542 0.2224 2.5830 8.4207 33.0643 5.1862 4.7336 9.4584 13.1126 18.1770 192.0480 4.1282 106.8628 12.4042 6.0540 109.1041 3.1203 62.7225 34.2032 19.2127 30.9084 56.5158 8.5078 61.2382 6.7230 13.8713 79.5008 11.8666 1.8586 10.1936 6.3646 75.3120 265.0399 0.4151 1.4542 16.8795 17.8352 446.1953 68.5555 118.4958 168.1307 213.4667 28.0570 45.6190 23.7071 5.1732 0.0764 1.4495 362.7213 6.8005 146.7954 1.0312 52.7905 119.5418 13.2556 548.1220 13.2037 2.4548 29.7678 6.0875 8.3736 14.5882 2.9676 4.2971 155.3014 8.5583 16.0006 4.0577 40.0633 13.4317 343.4989 9.8009 431.3466 10.0055 60.9383 214.3084 460.0747 22.7034 41.6884 22.3618 16.7965 7.4239 37.0621 67.3145 72.1785 9.0144 8.0081 1.2763 14.1887 37.4320 14.4817 2.9460 2.8252 1.2820 122.3201 -0.05 0.05 -0.00 -0.04 0.01 0.03 -0.05 0.03 0.02 -0.06 0.14 -0.06 -0.05 -0.02 0.06 -0.05 0.00 0.05 -0.04 -0.09 0.11 -0.04 -0.11 0.12 -0.04 -0.16 0.15 -0.04 -0.06 0.08 -0.04 -0.07 0.09 -0.05 0.14 -0.06 0.04 0.19 -0.12 -0.18 0.20 -0.07 -0.03 -0.00 0.02 -0.04 0.03 0.01 -0.13 0.05 0.06 -0.00 -0.02 0.01 -0.03 0.08 -0.05 -0.17 0.10 0.06 -0.15 -0.00 0.12 -0.14 0.07 0.05 0.05 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0.05 0.23 -0.17 0.12 0.12 -0.00 0.12 -0.06 0.00 0.07 -0.02 0.01 0.05 -0.01 0.01 0.06 -0.01 0.02 -0.04 0.06 0.03 -0.10 0.11 0.02 -0.05 0.08 0.02 -0.02 0.05 0.02 -0.04 0.07 0.01 0.03 0.01 0.01 0.03 0.02 -0.04 0.39 -0.29 -0.17 -0.34 -0.09 0.25 0.11 0.37 0.01 0.02 0.03 0.01 -0.01 0.08 0.03 0.01 0.14 -0.01 -0.05 0.08 0.01 -0.01 0.08 0.05 0.05 0.14 0.04 0.01 0.14 0.03 -0.02 0.17 -0.01 0.01 -0.01 0.03 0.05 0.03 0.00 0.03 -0.02 -0.04 -0.02 -0.03 -0.02 0.02 -0.12 -0.03 -0.00 -0.10 -0.03 0.00 -0.10 -0.02 0.03 -0.12 -0.03 -0.03 -0.08 -0.04 -0.06 -0.06 -0.04 -0.09 -0.04 -0.04 -0.07 -0.05 -0.04 -0.10 -0.04 -0.03 -0.04 -0.08 -0.03 -0.05 -0.07 0.03 -0.10 0.12 -0.03 -0.03 -0.07 -0.04 -0.04 -0.02 -0.03 -0.02 -0.09 -0.03 -0.06 -0.07 0.01 0.02 -0.03 0.01 -0.01 -0.01 0.02 -0.04 0.01 0.01 -0.02 -0.01 0.02 -0.07 0.03 0.03 -0.10 0.06 0.02 -0.07 0.04 0.02 -0.04 0.02 0.02 -0.05 0.02 0.02 -0.01 -0.01 0.01 0.01 -0.02 0.02 -0.03 0.00 0.05 0.02 -0.02 -0.02 -0.01 -0.03 0.02 -0.00 -0.00 0.01 0.03 -0.03 0.01 0.01 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oldchk=/home/mleiferm/archivo/herbicides/group12/beflubutamid/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF8 water 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 40 41 42 1 12 12 12 12 19 12 12 1 12 16 19 19 19 12 12 12 1 1 1 1 1 12 1 16 14 1 12 12 1 12 12 1 12 1 12 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 0 0 1 0 0 1 1 1 0 0 0 1 1 1 1 1 0 1 0 2 1 0 0 1 0 0 1 0 1 0 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 4.5500000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 677 A 652 A 652 1036 677 92 92 2360.8604703726 42 42 42 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 -0.0517863374 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.081538 0.000000 2.153587 1.390402 0.000000 2.737571 2.515780 1.499814 0.000000 3.386133 2.397867 1.393034 2.506210 0.000000 4.522179 3.636595 2.374012 2.808694 1.359618 0.000000 3.872108 2.790731 2.420055 3.785231 1.378060 2.360299 0.000000 3.395061 2.420557 2.793434 4.292735 2.392685 3.631209 1.393729 0.000000 4.299242 3.409248 3.873611 5.372600 3.363281 4.490788 2.133525 1.080451 0.000000 2.143799 1.395644 2.412573 3.794801 2.762497 4.121861 2.413197 1.396111 2.167533 0.000000 2.529705 2.340711 3.628387 4.854491 4.135814 5.494600 3.704060 2.454210 2.751444 1.376433 0.000000 2.396735 2.735365 2.372092 1.349692 3.658785 4.145147 4.792054 4.983449 6.042135 4.131000 4.877512 0.000000 3.747926 3.481198 2.375664 1.358421 2.968321 2.854465 4.277452 4.979454 6.031080 4.656346 5.765460 2.172198 0.000000 3.683576 3.435926 2.372624 1.359615 2.982502 2.894733 4.269383 4.942813 5.985248 4.602594 5.685967 2.172082 2.172751 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6.727147 7.167767 3.294632 5.335467 3.805645 2.075926 5.439855 4.517963 3.333973 3.619192 2.157080 2.750387 2.603113 4.104467 4.822643 4.827602 5.894269 6.285172 1.090570 2.391433 1.764955 0.000000 C18H17F4NO2 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 0 0 0 338.19171279999983 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0.2924677 0.1832401 0.1349365 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= 652 RedAO= T EigKep= 1.14D-06 NBF= 652 NBsUse= 651 1.00D-06 EigRej= 5.92D-07 NBFU= 651 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= 673 672 672 673 673 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1301.17827647251 -1301.17827647235 0.000000000156 -1301.17827647 2 1.296274834331e+03 -7.772514529172e+03 2.814239438706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323691360 LenY= 11323232354 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. PT682S Tue Feb 7 18:20:08 2023 -24.72771 -24.72308 -24.72251 -24.70634 -19.16952 -19.10850 -14.34831 -10.44562 -10.28699 -10.27612 -10.25404 -10.24344 -10.21987 -10.21011 -10.19992 -10.19586 -10.19527 -10.18481 -10.17467 -10.17445 -10.17412 -10.17406 -10.17389 -10.17325 -10.15521 -1.33032 -1.24612 -1.24186 -1.23903 -1.08550 -1.05159 -0.93861 -0.89219 -0.86017 -0.81465 -0.80385 -0.77320 -0.76108 -0.74866 -0.72358 -0.71770 -0.68655 -0.65833 -0.64114 -0.61440 -0.60946 -0.60893 -0.60633 -0.60281 -0.58788 -0.58213 -0.55909 -0.53868 -0.53000 -0.52013 -0.51081 -0.49523 -0.48822 -0.48157 -0.47400 -0.46921 -0.46264 -0.46016 -0.45525 -0.44741 -0.44717 -0.44180 -0.44009 -0.43545 -0.42826 -0.42772 -0.42543 -0.42101 -0.41713 -0.41110 -0.39527 -0.38888 -0.38208 -0.37286 -0.36393 -0.36207 -0.35425 -0.35132 -0.34583 -0.34160 -0.33185 -0.28642 -0.28402 -0.27615 -0.25996 -0.25565 -0.23920 -0.04925 -0.02260 -0.02095 -0.01450 -0.00451 0.00587 0.01492 0.01673 0.02097 0.02897 0.03083 0.03601 0.03693 0.04009 0.05102 0.05311 0.05526 0.05903 0.06198 0.06352 0.07441 0.07887 0.08043 0.08151 0.08517 0.08853 0.09066 0.09385 0.09874 0.10267 0.10565 0.10805 0.11208 0.11372 0.11623 0.12023 0.12179 0.12626 0.13021 0.13163 0.13794 0.14110 0.14309 0.15021 0.15325 0.15495 0.15853 0.15955 0.16319 0.16784 0.16961 0.17068 0.17339 0.17762 0.17986 0.18327 0.18410 0.18597 0.18948 0.19310 0.19539 0.19886 0.19981 0.20375 0.20642 0.20846 0.21239 0.21359 0.21481 0.21753 0.22055 0.22232 0.22564 0.22595 0.22763 0.23393 0.23648 0.23752 0.23978 0.24410 0.24523 0.24750 0.25181 0.25258 0.25546 0.25776 0.26184 0.26227 0.26472 0.26605 0.26912 0.27316 0.27835 0.28227 0.28449 0.28683 0.29149 0.29360 0.29568 0.29781 0.30256 0.30683 0.31054 0.31108 0.31560 0.31672 0.32145 0.32409 0.33184 0.33324 0.33777 0.34530 0.34596 0.34799 0.35245 0.35431 0.35738 0.36044 0.36360 0.36461 0.37181 0.37526 0.38065 0.38353 0.38653 0.39275 0.39306 0.40134 0.40340 0.40661 0.40831 0.42061 0.42212 0.42442 0.43881 0.44260 0.44795 0.45104 0.46469 0.46865 0.47479 0.47835 0.49042 0.49718 0.50514 0.51102 0.51623 0.52322 0.53616 0.53852 0.54167 0.54754 0.55289 0.56230 0.56458 0.56856 0.57566 0.58115 0.58643 0.59638 0.60073 0.60942 0.61400 0.61958 0.62138 0.62508 0.63350 0.63426 0.65090 0.65545 0.66451 0.66801 0.67249 0.67632 0.68047 0.68484 0.68565 0.69536 0.69912 0.70079 0.70343 0.70735 0.71104 0.71393 0.72136 0.72425 0.72533 0.73648 0.73737 0.73933 0.74647 0.74963 0.75573 0.76002 0.76380 0.76462 0.77060 0.77181 0.78073 0.78432 0.78917 0.79176 0.79470 0.80248 0.81153 0.81891 0.83571 0.84112 0.84256 0.85851 0.86096 0.86804 0.87420 0.87635 0.90043 0.91582 0.91830 0.92423 0.93899 0.94707 0.95164 0.96402 0.97193 0.98141 0.98940 0.99678 0.99858 1.01096 1.01804 1.02121 1.02962 1.04553 1.05072 1.05463 1.06730 1.07699 1.08366 1.09583 1.10348 1.10916 1.11390 1.12366 1.13301 1.13480 1.14915 1.15199 1.15814 1.16974 1.18724 1.18915 1.20981 1.21468 1.22160 1.24793 1.24883 1.26835 1.28210 1.28984 1.30479 1.31799 1.32722 1.34641 1.36056 1.36451 1.37883 1.38825 1.40310 1.41137 1.41345 1.43202 1.43796 1.44465 1.44758 1.47457 1.47755 1.48120 1.48262 1.49239 1.49719 1.50250 1.50992 1.51378 1.52011 1.52646 1.52967 1.53806 1.54024 1.55204 1.55397 1.56068 1.56809 1.57359 1.57687 1.58532 1.59040 1.60051 1.60359 1.60672 1.61787 1.62467 1.63057 1.63576 1.64823 1.65928 1.66496 1.66893 1.67817 1.68184 1.69369 1.69635 1.70089 1.70224 1.71568 1.72183 1.72850 1.73720 1.75121 1.75779 1.77115 1.77812 1.78297 1.78845 1.79803 1.80568 1.81382 1.81641 1.82942 1.83500 1.85859 1.86667 1.87730 1.88921 1.89510 1.90369 1.90719 1.91290 1.92863 1.93051 1.93916 1.94136 1.94894 1.94960 1.96159 1.96740 1.97186 1.98315 1.98398 1.98552 2.00289 2.00736 2.01942 2.02565 2.05502 2.06203 2.07038 2.07459 2.09911 2.10414 2.11118 2.11934 2.12607 2.15591 2.16383 2.17718 2.18125 2.18796 2.20282 2.21555 2.21816 2.23377 2.25358 2.27094 2.28879 2.29618 2.31035 2.32584 2.33800 2.35204 2.37387 2.37687 2.38721 2.40179 2.42224 2.43603 2.44495 2.45371 2.47614 2.48358 2.50717 2.52442 2.53840 2.55423 2.56150 2.59417 2.60109 2.60430 2.62438 2.64255 2.64487 2.66333 2.67047 2.68088 2.68726 2.70052 2.70901 2.71580 2.72339 2.73286 2.75300 2.76395 2.77687 2.78291 2.78836 2.79484 2.79964 2.80825 2.81999 2.82918 2.83896 2.84354 2.84496 2.85877 2.87162 2.87508 2.87935 2.89171 2.90537 2.91004 2.93019 2.93886 2.94315 2.94438 2.94734 2.95632 2.96776 2.97097 2.98666 3.00183 3.01574 3.02276 3.04013 3.05746 3.06167 3.08955 3.10011 3.12334 3.13547 3.15111 3.17859 3.18562 3.20608 3.21571 3.22240 3.24896 3.28492 3.33190 3.35362 3.38885 3.39990 3.41288 3.43342 3.44906 3.46259 3.50707 3.53321 3.56583 3.58640 3.59693 3.63649 3.64488 3.66934 3.70256 3.72480 3.73681 3.74256 3.75637 3.75944 3.76816 3.78644 3.79048 3.81065 3.81956 3.82467 3.84666 3.86429 3.87444 3.89671 3.91603 3.92500 3.96601 3.97538 4.00458 4.02705 4.05051 4.06909 4.10347 4.11046 4.13593 4.15277 4.15675 4.16458 4.16840 4.18132 4.20690 4.20991 4.24717 4.33364 4.35327 4.70455 4.82045 4.84905 4.85373 4.88230 4.90473 4.94078 4.94977 5.12424 5.15088 5.26004 5.42447 5.77033 5.83711 6.31407 6.35774 6.37102 6.37632 6.38224 6.39756 6.42197 6.48266 6.54574 6.71155 6.75561 6.77252 23.49479 23.63976 23.67460 23.81328 23.86971 23.89841 23.91558 23.92965 23.96891 23.98288 23.99335 24.00035 24.04408 24.08520 24.09021 24.10102 24.17390 24.19722 35.62430 49.97733 50.02833 66.74571 66.77009 66.81470 66.83955 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 40 41 42 H C C C C F C C H C O F F F C C C H H H H H C H O N H C C H C C H C H C H H C H H H 0.171545 0.199967 -0.549962 1.036359 -0.560817 -0.156798 0.132755 0.423245 0.189783 -0.806235 -0.039268 -0.142046 -0.091025 -0.073525 -0.029843 -0.379088 -0.560359 0.183070 0.187699 0.153098 0.153962 0.159903 -0.008410 0.242927 -0.450278 0.064853 0.164295 -0.136507 -0.827605 0.156298 1.235016 -0.462833 0.152311 0.253086 0.165085 -0.425262 0.164349 0.186826 -0.779203 0.299876 0.193920 0.208836 -0.00000 -2.6955 -1.0141 -1.6825 3.3354 -169.1379 -147.8315 -136.0701 15.4847 7.2568 1.1169 -18.1247 3.1816 14.9431 15.4847 7.2568 1.1169 41.4659 -36.6837 -8.0888 5.7187 -38.7539 -32.2099 7.4877 -2.3003 13.7394 17.9271 -6011.7284 -3771.6832 -983.0217 231.3090 63.8460 -102.5840 140.1349 2.7917 44.2338 -1549.5414 -1135.7156 -770.1066 -34.6188 43.5510 -21.2679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA MLEIFERM 2023-02-07T00:00:00.000 0 Wavefunction CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1301.1782765 RMSD=6.405e-10 Dipole=-1.0779768,-0.3107426,-0.6807451 Quadrupole=-12.5945339,1.5284681,11.0660657,11.5643993,6.4935039,-0.1730236 PG=C01 [X(C18H17F4N1O2)] 0 0.3418313946 -2.2311241748 -1.3180511774 0 0.4646269022 -1.6391099367 -0.4212983709 0 1.7300221977 -1.2530149861 0.0063973357 0 2.9558721215 -1.6290201254 -0.7716468291 0 1.844924451 -0.4702422988 1.1529613861 0 3.0776276182 -0.0626438564 1.5565295517 0 0.7390418081 -0.0779525428 1.8755826986 0 -0.5295119726 -0.4656535455 1.4478684109 0 -1.3891006218 -0.1380822972 2.0145956035 0 -0.6649693009 -1.2442895225 0.2969983104 0 -1.8680673001 -1.6576201709 -0.2286252719 0 2.674773977 -2.4062670935 -1.8386706089 0 3.8562176685 -2.3124791955 -0.0182752833 0 3.612542633 -0.5381025107 -1.2483382865 0 -3.084866656 -1.0629550818 0.2626610461 0 -4.2470791263 -1.7992532071 -0.3991933104 0 -4.3379594874 -3.263145708 0.0311685875 0 -4.1340391269 -1.720869041 -1.4847447353 0 -5.1638744063 -1.2678410167 -0.1282784338 0 -4.4661823714 -3.3437806482 1.114811809 0 -3.437178205 -3.8154359227 -0.2468069859 0 -5.1919924141 -3.7487354223 -0.4478733308 0 -3.1331553857 0.443391563 -0.0294524827 0 -3.1477243109 -1.1795121844 1.3478414475 0 -3.7499795082 1.1975712899 0.7347435772 0 -2.507079159 0.8478818314 -1.1476259431 0 0.4740084121 4.1857194433 1.9692937045 0 0.4486207773 3.6022434059 1.0555296596 0 -0.773708519 3.3429278036 0.431898274 0 -1.6941031884 3.7221802911 0.8627928635 0 -0.8230749163 2.5910750696 -0.7447979326 0 0.3698638382 2.0955378822 -1.2853905165 0 0.3387292866 1.4990391453 -2.1917777957 0 1.5895143444 2.3487086843 -0.6623354704 0 2.5042557389 1.9475060452 -1.0835019691 0 1.6316831776 3.1057838137 0.5101893127 0 2.5800876212 3.2975169619 0.9993840013 0 0.8655533474 0.5425986515 2.7529733188 0 -2.1471158939 2.2499537644 -1.3969521796 0 -1.9537835624 0.1533786834 -1.6338540861 0 -2.9458424932 2.8830030136 -1.0149038258 0 -2.0915827166 2.3868221947 -2.477473245 Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H17F4NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 338.19171279999983 AuxInfo=1/0/N:2;3;4;5;7;8;10;15;16;17;23;28;29;31;32;34;36;39;6;12;13;14;26;11;25;1;9;18;19;20;21;22;24;27;30;33;35;37;38;40;41;42/rA:42nH0C0C0C0C0F0C0C0H0C0O0F0F0F0C0C0C0H0H0H0H0H0C0H0O0N0H0C0C0H0C0C0H0C0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3418,-2.2311,-1.3181;.4646,-1.6391,-.4213;1.73,-1.253,.0064;2.9559,-1.629,-.7716;1.8449,-.4702,1.153;3.0776,-.0626,1.5565;.739,-.078,1.8756;-.5295,-.4657,1.4479;-1.3891,-.1381,2.0146;-.665,-1.2443,.297;-1.8681,-1.6576,-.2286;2.6748,-2.4063,-1.8387;3.8562,-2.3125,-.0183;3.6125,-.5381,-1.2483;-3.0849,-1.063,.2627;-4.2471,-1.7993,-.3992;-4.338,-3.2631,.0312;-4.134,-1.7209,-1.4847;-5.1639,-1.2678,-.1283;-4.4662,-3.3438,1.1148;-3.4372,-3.8154,-.2468;-5.192,-3.7487,-.4479;-3.1332,.4434,-.0295;-3.1477,-1.1795,1.3478;-3.75,1.1976,.7347;-2.5071,.8479,-1.1476;.474,4.1857,1.9693;.4486,3.6022,1.0555;-.7737,3.3429,.4319;-1.6941,3.7222,.8628;-.8231,2.5911,-.7448;.3699,2.0955,-1.2854;.3387,1.499,-2.1918;1.5895,2.3487,-.6623;2.5043,1.9475,-1.0835;1.6317,3.1058,.5102;2.5801,3.2975,.9994;.8656,.5426,2.753;-2.1471,2.25,-1.397;-1.9538,.1534,-1.6339;-2.9458,2.883,-1.0149;-2.0916,2.3868,-2.4775; oldchk=/home/mleiferm/archivo/herbicides/group12/beflubutamid/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF8 water 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 40 41 42 1 12 12 12 12 19 12 12 1 12 16 19 19 19 12 12 12 1 1 1 1 1 12 1 16 14 1 12 12 1 12 12 1 12 1 12 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 0 0 1 0 0 1 1 1 0 0 0 1 1 1 1 1 0 1 0 2 1 0 0 1 0 0 1 0 1 0 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 4.5500000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 677 A 652 A 652 1036 677 92 92 2360.8604703726 42 42 42 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 -0.0517863374 PCM SMD-Coulomb. 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0.2924677 0.1832401 0.1349365 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= 652 RedAO= T EigKep= 1.14D-06 NBF= 652 NBsUse= 651 1.00D-06 EigRej= 5.92D-07 NBFU= 651 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= 673 672 672 673 673 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1301.17827647251 -1301.17827647256 -0.000000000045 -1301.17827647 2 1.296274834331e+03 -7.772514529172e+03 2.814239438706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323691360 LenY= 11323232354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4984 275.62 0.0338 0.000 87 94 -0.11534 92 93 0.68530 -1301.01296268 2 Singlet-A 4.9318 251.40 0.0050 0.000 91 93 0.69168 3 Singlet-A 5.0513 245.45 0.0034 0.000 90 93 0.69196 92 94 0.10465 4 Singlet-A 5.1846 239.14 0.0007 0.000 90 93 -0.10534 90 94 0.13854 90 95 -0.18844 91 95 0.19232 91 96 0.17798 92 94 0.48137 92 95 -0.23687 92 96 0.19516 5 Singlet-A 5.2736 235.11 0.0111 0.000 88 93 -0.13515 88 97 -0.14093 89 93 0.18335 90 94 0.12565 90 95 -0.18014 92 95 0.43311 92 96 0.29282 92 97 -0.23843 6 Singlet-A 5.4036 229.45 0.0478 0.000 88 93 0.16319 88 97 0.12515 89 93 -0.36071 92 94 0.15580 92 95 0.45523 92 97 0.22222 7 Singlet-A 5.4480 227.58 0.0135 0.000 87 93 0.14235 88 93 -0.10313 89 93 0.16220 90 94 -0.18244 90 95 0.23007 91 95 -0.12094 91 96 -0.25402 92 94 0.44252 92 96 -0.14031 92 97 -0.14577 8 Singlet-A 5.5361 223.96 0.0143 0.000 89 93 -0.27862 90 94 -0.19911 91 94 -0.26552 91 95 -0.11151 91 96 -0.12082 92 96 0.49819 9 Singlet-A 5.5703 222.58 0.0053 0.000 88 93 0.17057 89 93 0.44655 91 94 -0.11661 91 95 -0.10389 92 96 0.20600 92 97 0.40807 10 Singlet-A 5.7077 217.22 0.0029 0.000 88 93 0.56757 91 94 0.14370 92 97 -0.34780 PT21427.200S Tue Feb 7 19:04:52 2023 -24.72771 -24.72308 -24.72251 -24.70634 -19.16952 -19.10850 -14.34831 -10.44562 -10.28699 -10.27612 -10.25404 -10.24344 -10.21987 -10.21011 -10.19992 -10.19586 -10.19527 -10.18481 -10.17467 -10.17445 -10.17412 -10.17406 -10.17389 -10.17325 -10.15521 -1.33032 -1.24612 -1.24186 -1.23903 -1.08550 -1.05159 -0.93861 -0.89219 -0.86017 -0.81465 -0.80385 -0.77320 -0.76108 -0.74866 -0.72358 -0.71770 -0.68655 -0.65833 -0.64114 -0.61440 -0.60946 -0.60893 -0.60633 -0.60281 -0.58788 -0.58213 -0.55909 -0.53868 -0.53000 -0.52013 -0.51081 -0.49523 -0.48822 -0.48157 -0.47400 -0.46921 -0.46264 -0.46016 -0.45525 -0.44741 -0.44717 -0.44180 -0.44009 -0.43545 -0.42826 -0.42772 -0.42543 -0.42101 -0.41713 -0.41110 -0.39527 -0.38888 -0.38208 -0.37286 -0.36393 -0.36207 -0.35425 -0.35132 -0.34583 -0.34160 -0.33185 -0.28642 -0.28402 -0.27615 -0.25996 -0.25565 -0.23920 -0.04925 -0.02260 -0.02095 -0.01450 -0.00451 0.00587 0.01492 0.01673 0.02097 0.02897 0.03083 0.03601 0.03693 0.04009 0.05102 0.05311 0.05526 0.05903 0.06198 0.06352 0.07441 0.07887 0.08043 0.08151 0.08517 0.08853 0.09066 0.09385 0.09874 0.10267 0.10565 0.10805 0.11208 0.11372 0.11623 0.12023 0.12179 0.12626 0.13021 0.13163 0.13794 0.14110 0.14309 0.15021 0.15325 0.15495 0.15853 0.15955 0.16319 0.16784 0.16961 0.17068 0.17339 0.17762 0.17986 0.18327 0.18410 0.18597 0.18948 0.19310 0.19539 0.19886 0.19981 0.20375 0.20642 0.20846 0.21239 0.21359 0.21481 0.21753 0.22055 0.22232 0.22564 0.22595 0.22763 0.23393 0.23648 0.23752 0.23978 0.24410 0.24523 0.24750 0.25181 0.25258 0.25546 0.25776 0.26184 0.26227 0.26472 0.26605 0.26912 0.27316 0.27835 0.28227 0.28449 0.28683 0.29149 0.29360 0.29568 0.29781 0.30256 0.30683 0.31054 0.31108 0.31560 0.31672 0.32145 0.32409 0.33184 0.33324 0.33777 0.34530 0.34596 0.34799 0.35245 0.35431 0.35738 0.36044 0.36360 0.36461 0.37181 0.37526 0.38065 0.38353 0.38653 0.39275 0.39306 0.40134 0.40340 0.40661 0.40831 0.42061 0.42212 0.42442 0.43881 0.44260 0.44795 0.45104 0.46469 0.46865 0.47479 0.47835 0.49042 0.49718 0.50514 0.51102 0.51623 0.52322 0.53616 0.53852 0.54167 0.54754 0.55289 0.56230 0.56458 0.56856 0.57566 0.58115 0.58643 0.59638 0.60073 0.60942 0.61400 0.61958 0.62138 0.62508 0.63350 0.63426 0.65090 0.65545 0.66451 0.66801 0.67249 0.67632 0.68047 0.68484 0.68565 0.69536 0.69912 0.70079 0.70343 0.70735 0.71104 0.71393 0.72136 0.72425 0.72533 0.73648 0.73737 0.73933 0.74647 0.74963 0.75573 0.76002 0.76380 0.76462 0.77060 0.77181 0.78073 0.78432 0.78917 0.79176 0.79470 0.80248 0.81153 0.81891 0.83571 0.84112 0.84256 0.85851 0.86096 0.86804 0.87420 0.87635 0.90043 0.91582 0.91830 0.92423 0.93899 0.94707 0.95164 0.96402 0.97193 0.98141 0.98940 0.99678 0.99858 1.01096 1.01804 1.02121 1.02962 1.04553 1.05072 1.05463 1.06730 1.07699 1.08366 1.09583 1.10348 1.10916 1.11390 1.12366 1.13301 1.13480 1.14915 1.15199 1.15814 1.16974 1.18724 1.18915 1.20981 1.21468 1.22160 1.24793 1.24883 1.26835 1.28210 1.28984 1.30479 1.31799 1.32722 1.34641 1.36056 1.36451 1.37883 1.38825 1.40310 1.41137 1.41345 1.43202 1.43796 1.44465 1.44758 1.47457 1.47755 1.48120 1.48262 1.49239 1.49719 1.50250 1.50992 1.51378 1.52011 1.52646 1.52967 1.53806 1.54024 1.55204 1.55397 1.56068 1.56809 1.57359 1.57687 1.58532 1.59040 1.60051 1.60359 1.60672 1.61787 1.62467 1.63057 1.63576 1.64823 1.65928 1.66496 1.66893 1.67817 1.68184 1.69369 1.69635 1.70089 1.70224 1.71568 1.72183 1.72850 1.73720 1.75121 1.75779 1.77115 1.77812 1.78297 1.78845 1.79803 1.80568 1.81382 1.81641 1.82942 1.83500 1.85859 1.86667 1.87730 1.88921 1.89510 1.90369 1.90719 1.91290 1.92863 1.93051 1.93916 1.94136 1.94894 1.94960 1.96159 1.96740 1.97186 1.98315 1.98398 1.98552 2.00289 2.00736 2.01942 2.02565 2.05502 2.06203 2.07038 2.07459 2.09911 2.10414 2.11118 2.11934 2.12607 2.15591 2.16383 2.17718 2.18125 2.18796 2.20282 2.21555 2.21816 2.23377 2.25358 2.27094 2.28879 2.29618 2.31035 2.32584 2.33800 2.35204 2.37387 2.37687 2.38721 2.40179 2.42224 2.43603 2.44495 2.45371 2.47614 2.48358 2.50717 2.52442 2.53840 2.55423 2.56150 2.59417 2.60109 2.60430 2.62438 2.64255 2.64487 2.66333 2.67047 2.68088 2.68726 2.70052 2.70901 2.71580 2.72339 2.73286 2.75300 2.76395 2.77687 2.78291 2.78836 2.79484 2.79964 2.80825 2.81999 2.82918 2.83896 2.84354 2.84496 2.85877 2.87162 2.87508 2.87935 2.89171 2.90537 2.91004 2.93019 2.93886 2.94315 2.94438 2.94734 2.95632 2.96776 2.97097 2.98666 3.00183 3.01574 3.02276 3.04013 3.05746 3.06167 3.08955 3.10011 3.12334 3.13547 3.15111 3.17859 3.18562 3.20608 3.21571 3.22240 3.24896 3.28492 3.33190 3.35362 3.38885 3.39990 3.41288 3.43342 3.44906 3.46259 3.50707 3.53321 3.56583 3.58640 3.59693 3.63649 3.64488 3.66934 3.70256 3.72480 3.73681 3.74256 3.75637 3.75944 3.76816 3.78644 3.79048 3.81065 3.81956 3.82467 3.84666 3.86429 3.87444 3.89671 3.91603 3.92500 3.96601 3.97538 4.00458 4.02705 4.05051 4.06909 4.10347 4.11046 4.13593 4.15277 4.15675 4.16458 4.16840 4.18132 4.20690 4.20991 4.24717 4.33364 4.35327 4.70455 4.82045 4.84905 4.85373 4.88230 4.90473 4.94078 4.94977 5.12424 5.15088 5.26004 5.42447 5.77033 5.83711 6.31407 6.35774 6.37102 6.37632 6.38224 6.39756 6.42197 6.48266 6.54574 6.71155 6.75561 6.77252 23.49479 23.63976 23.67460 23.81328 23.86971 23.89841 23.91558 23.92965 23.96891 23.98288 23.99335 24.00035 24.04408 24.08520 24.09021 24.10102 24.17390 24.19722 35.62430 49.97733 50.02833 66.74571 66.77009 66.81470 66.83955 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 40 41 42 H C C C C F C C H C O F F F C C C H H H H H C H O N H C C H C C H C H C H H C H H H 0.171545 0.199967 -0.549962 1.036359 -0.560817 -0.156798 0.132755 0.423245 0.189783 -0.806235 -0.039268 -0.142046 -0.091025 -0.073525 -0.029843 -0.379088 -0.560359 0.183070 0.187699 0.153098 0.153962 0.159903 -0.008410 0.242927 -0.450278 0.064853 0.164295 -0.136507 -0.827605 0.156298 1.235016 -0.462833 0.152311 0.253086 0.165085 -0.425262 0.164349 0.186826 -0.779203 0.299876 0.193920 0.208836 -0.00000 -2.6955 -1.0141 -1.6825 3.3354 -169.1379 -147.8315 -136.0701 15.4847 7.2568 1.1169 -18.1247 3.1816 14.9431 15.4847 7.2568 1.1169 41.4659 -36.6837 -8.0888 5.7187 -38.7539 -32.2099 7.4877 -2.3003 13.7394 17.9271 -6011.7284 -3771.6832 -983.0217 231.3090 63.8460 -102.5840 140.1349 2.7917 44.2338 -1549.5414 -1135.7156 -770.1066 -34.6188 43.5510 -21.2679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA MLEIFERM 2023-02-07T00:00:00.000 0 Electronic spectrum CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1301.1782765 RMSD=6.574e-10 PG=C01 [X(C18H17F4N1O2)] 0 0.3418313946 -2.2311241748 -1.3180511774 0 0.4646269022 -1.6391099367 -0.4212983709 0 1.7300221977 -1.2530149861 0.0063973357 0 2.9558721215 -1.6290201254 -0.7716468291 0 1.844924451 -0.4702422988 1.1529613861 0 3.0776276182 -0.0626438564 1.5565295517 0 0.7390418081 -0.0779525428 1.8755826986 0 -0.5295119726 -0.4656535455 1.4478684109 0 -1.3891006218 -0.1380822972 2.0145956035 0 -0.6649693009 -1.2442895225 0.2969983104 0 -1.8680673001 -1.6576201709 -0.2286252719 0 2.674773977 -2.4062670935 -1.8386706089 0 3.8562176685 -2.3124791955 -0.0182752833 0 3.612542633 -0.5381025107 -1.2483382865 0 -3.084866656 -1.0629550818 0.2626610461 0 -4.2470791263 -1.7992532071 -0.3991933104 0 -4.3379594874 -3.263145708 0.0311685875 0 -4.1340391269 -1.720869041 -1.4847447353 0 -5.1638744063 -1.2678410167 -0.1282784338 0 -4.4661823714 -3.3437806482 1.114811809 0 -3.437178205 -3.8154359227 -0.2468069859 0 -5.1919924141 -3.7487354223 -0.4478733308 0 -3.1331553857 0.443391563 -0.0294524827 0 -3.1477243109 -1.1795121844 1.3478414475 0 -3.7499795082 1.1975712899 0.7347435772 0 -2.507079159 0.8478818314 -1.1476259431 0 0.4740084121 4.1857194433 1.9692937045 0 0.4486207773 3.6022434059 1.0555296596 0 -0.773708519 3.3429278036 0.431898274 0 -1.6941031884 3.7221802911 0.8627928635 0 -0.8230749163 2.5910750696 -0.7447979326 0 0.3698638382 2.0955378822 -1.2853905165 0 0.3387292866 1.4990391453 -2.1917777957 0 1.5895143444 2.3487086843 -0.6623354704 0 2.5042557389 1.9475060452 -1.0835019691 0 1.6316831776 3.1057838137 0.5101893127 0 2.5800876212 3.2975169619 0.9993840013 0 0.8655533474 0.5425986515 2.7529733188 0 -2.1471158939 2.2499537644 -1.3969521796 0 -1.9537835624 0.1533786834 -1.6338540861 0 -2.9458424932 2.8830030136 -1.0149038258 0 -2.0915827166 2.3868221947 -2.477473245 Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H17F4NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 338.19171279999983 AuxInfo=1/0/N:2;3;4;5;7;8;10;15;16;17;23;28;29;31;32;34;36;39;6;12;13;14;26;11;25;1;9;18;19;20;21;22;24;27;30;33;35;37;38;40;41;42/rA:42nH0C0C0C0C0F0C0C0H0C0O0F0F0F0C0C0C0H0H0H0H0H0C0H0O0N0H0C0C0H0C0C0H0C0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3418,-2.2311,-1.3181;.4646,-1.6391,-.4213;1.73,-1.253,.0064;2.9559,-1.629,-.7716;1.8449,-.4702,1.153;3.0776,-.0626,1.5565;.739,-.078,1.8756;-.5295,-.4657,1.4479;-1.3891,-.1381,2.0146;-.665,-1.2443,.297;-1.8681,-1.6576,-.2286;2.6748,-2.4063,-1.8387;3.8562,-2.3125,-.0183;3.6125,-.5381,-1.2483;-3.0849,-1.063,.2627;-4.2471,-1.7993,-.3992;-4.338,-3.2631,.0312;-4.134,-1.7209,-1.4847;-5.1639,-1.2678,-.1283;-4.4662,-3.3438,1.1148;-3.4372,-3.8154,-.2468;-5.192,-3.7487,-.4479;-3.1332,.4434,-.0295;-3.1477,-1.1795,1.3478;-3.75,1.1976,.7347;-2.5071,.8479,-1.1476;.474,4.1857,1.9693;.4486,3.6022,1.0555;-.7737,3.3429,.4319;-1.6941,3.7222,.8628;-.8231,2.5911,-.7448;.3699,2.0955,-1.2854;.3387,1.499,-2.1918;1.5895,2.3487,-.6623;2.5043,1.9475,-1.0835;1.6317,3.1058,.5102;2.5801,3.2975,.9994;.8656,.5426,2.753;-2.1471,2.25,-1.397;-1.9538,.1534,-1.6339;-2.9458,2.883,-1.0149;-2.0916,2.3868,-2.4775; oldchk=/home/mleiferm/archivo/herbicides/group12/beflubutamid/gaussian/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF8 water 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 40 41 42 1 12 12 12 12 19 12 12 1 12 16 19 19 19 12 12 12 1 1 1 1 1 12 1 16 14 1 12 12 1 12 12 1 12 1 12 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 0 0 1 0 0 1 1 1 0 0 0 1 1 1 1 1 0 1 0 2 1 0 0 1 0 0 1 0 1 0 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 4.5500000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1278 A 1128 A 1128 1637 1278 92 92 2360.8604703726 42 42 42 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 -0.0517863374 PCM SMD-Coulomb. 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0.2924677 0.1832401 0.1349365 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= 1128 RedAO= T EigKep= 1.30D-06 NBF= 1128 NBsUse= 1124 1.00D-06 EigRej= 8.21D-07 NBFU= 1124 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= 1267 1267 1267 1267 1267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1301.18309358440 -1301.22304260065 -0.039949016245 -1301.26325118837 -0.040208587719 -1301.26373906398 -0.000487875612 -1301.26378015799 -0.000041094012 -1301.26378300433 -0.000002846334 -1301.26378360772 -0.000000603396 -1301.26378365122 -0.000000043494 -1301.26378365770 -0.000000006481 -1301.26378365775 -0.000000000056 -1301.26378365799 -0.000000000241 -1301.26378366 11 1.295872717889e+03 -7.772731271163e+03 2.814772789954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321332468 LenY= 11319697906 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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24.11264 24.28418 24.43041 24.43507 24.47059 24.53371 24.95924 24.97161 24.98486 25.02395 25.16415 25.37348 25.38464 25.40676 25.43741 25.79292 25.81350 36.17332 50.30919 50.45345 66.97673 67.03390 67.03933 67.06176 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 40 41 42 H C C C C F C C H C O F F F C C C H H H H H C H O N H C C H C C H C H C H H C H H H 0.171004 -0.210869 -0.207757 1.784083 0.119290 -0.574170 0.027397 -0.346007 0.183917 0.608677 -0.722106 -0.544293 -0.467093 -0.468955 0.242486 -0.162498 -0.614174 0.174075 0.157650 0.161575 0.167091 0.154309 0.841667 0.200010 -0.909116 -0.527985 0.157341 -0.436166 -0.656130 0.152899 0.982757 -0.132879 0.136948 -0.047575 0.142447 -0.313300 0.151095 0.166326 -0.099233 0.232812 0.157738 0.166714 -0.00000 -2.5301 -1.0713 -1.7481 3.2566 -167.9604 -147.1210 -135.6766 15.4097 7.4934 1.0350 -17.7077 3.1317 14.5760 15.4097 7.4934 1.0350 46.0102 -37.8175 -8.5751 6.7290 -39.1614 -31.7827 8.3934 -2.9148 12.9383 17.4998 -5977.1054 -3762.1292 -981.6807 224.3440 68.2497 -106.1457 137.8803 2.9633 44.3095 -1544.1315 -1129.3857 -768.3222 -35.0836 43.0230 -22.6178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA MLEIFERM 2023-02-07T00:00:00.000 0 Single Point CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1301.2637837 RMSD=5.758e-09 Dipole=-1.0138903,-0.3333563,-0.7088426 Quadrupole=-12.2864225,1.5043303,10.7820922,11.4835214,6.6575019,-0.2199673 PG=C01 [X(C18H17F4N1O2)] 0 0.3418313946 -2.2311241748 -1.3180511774 0 0.4646269022 -1.6391099367 -0.4212983709 0 1.7300221977 -1.2530149861 0.0063973357 0 2.9558721215 -1.6290201254 -0.7716468291 0 1.844924451 -0.4702422988 1.1529613861 0 3.0776276182 -0.0626438564 1.5565295517 0 0.7390418081 -0.0779525428 1.8755826986 0 -0.5295119726 -0.4656535455 1.4478684109 0 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