Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization fluquinconazole CONF1 octanol EM64L-G16RevC.01 1-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 95 95 614 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C16H8Cl2FN5O)] C1[X(C16H8Cl2FN5O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 368.10850319999975 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9837,.2477,-2.3016;-5.331,-1.9009,-.0079;5.9409,-2.0674,-.2444;.8827,-2.3361,.1612;.2986,-.1532,.3458;1.8971,1.5683,.338;-.3019,2.1357,.4943;-1.3965,2.019,1.2615;-1.3105,4.0391,.2941;2.624,-.7308,.1442;.6951,1.1589,.4043;1.2427,-1.1828,.2214;-1.0678,-.5504,.2715;2.8959,.6394,.1823;3.6522,-1.663,-.0014;4.2202,1.0767,.0735;-1.7634,-.4265,-.9213;-1.6916,-1.1061,1.3747;4.9365,-1.1946,-.1045;5.2395,.1636,-.0714;-3.0847,-.8324,-1.0169;-3.005,-1.5271,1.2992;-.2621,3.3619,-.07;-3.6887,-1.3817,.1008;-1.9681,3.1781,1.1083;3.4424,-2.724,-.0335;4.432,2.1369,.1037;-1.1479,-1.1988,2.3049;6.2669,.4918,-.1586;-3.6239,-.7282,-1.9478;-3.488,-1.9581,2.1647;.5298,3.6831,-.7272;-2.8948,3.4229,1.6025; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2499818/Gau-20360.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499818/" chk=/home/paulapla/almacen/ADAMA/censo_results/fluquinconazole/octanol/CONF1/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization fluquinconazole CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 13 13 14 15 15 16 16 17 18 18 19 20 21 21 22 22 23 25 17 24 19 12 11 12 13 11 14 8 11 23 25 23 25 12 14 15 17 18 16 19 26 20 27 21 22 28 20 29 24 30 24 31 32 33 1.7228 1.7258 1.3379 1.2098 1.372 1.4025 1.4249 1.2716 1.3727 1.3418 1.3986 1.3504 1.3014 1.3001 1.3552 1.4554 1.3975 1.3954 1.3864 1.3838 1.3989 1.3709 1.0821 1.3761 1.0816 1.3855 1.3812 1.0814 1.392 1.0821 1.3841 1.0809 1.3874 1.0808 1.078 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 11 8 8 11 7 23 12 12 14 5 5 6 4 4 5 5 5 17 6 6 10 10 10 19 14 14 20 1 1 13 13 13 22 3 3 15 16 16 19 17 17 24 18 18 24 7 7 9 2 2 21 8 8 9 5 5 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 13 14 11 23 23 25 25 14 15 15 6 7 7 5 10 10 17 18 18 10 16 16 19 26 26 20 27 27 13 21 21 22 28 28 15 20 20 19 29 29 24 30 30 24 31 31 9 32 32 21 22 22 9 33 33 120.7501 123.0908 115.8684 118.415 123.8912 109.9922 125.8909 102.3299 103.2158 119.1877 119.8313 120.9596 125.3722 117.684 116.8988 120.2652 125.1576 114.5618 120.0774 120.1751 119.7054 121.6675 119.0845 119.2445 118.0313 121.0149 120.9538 120.1325 119.3125 120.5549 119.8151 119.4048 120.7791 120.4966 119.5697 119.9293 119.2306 118.3954 122.3739 119.2579 120.6978 120.0443 118.468 120.4552 121.0746 118.9374 120.1815 120.8805 109.4013 123.1562 127.4368 118.931 119.4634 121.6053 115.0538 121.7094 123.2363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 11 11 13 13 11 11 12 12 14 14 11 11 11 23 8 8 23 23 8 8 11 11 7 7 25 25 23 23 14 14 15 15 12 12 15 15 12 12 14 14 5 5 18 18 5 5 17 17 6 6 10 10 10 10 26 26 14 14 27 27 1 1 13 13 13 13 28 28 3 3 15 15 17 17 30 30 18 18 31 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 11 11 14 14 8 8 11 11 11 11 23 23 23 23 25 25 23 23 25 25 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 24 24 24 24 6 7 6 7 4 10 4 10 17 18 17 18 5 7 10 16 25 25 5 6 5 6 9 32 9 32 9 33 7 32 8 33 4 5 4 5 6 16 6 16 19 26 19 26 1 21 1 21 22 28 22 28 20 27 20 27 3 20 3 20 19 29 19 29 24 30 24 30 24 31 24 31 16 29 16 29 2 22 2 22 2 21 2 21 0.9382 178.4115 -172.6093 4.864 -179.48 -0.8344 -5.4863 173.1593 75.8422 -106.5224 -97.9961 79.6394 0.6556 -176.8355 -2.2997 178.3853 175.4682 0.6487 41.1342 -141.176 -144.878 32.8119 -0.8996 179.9167 -175.5911 5.2253 -0.2081 -179.9708 0.7091 179.8484 -0.3163 179.4424 177.8521 -0.7171 -0.4817 -179.0509 2.325 -178.361 -179.3605 -0.0466 178.3668 -1.5456 0.0631 -179.8492 -1.6276 178.7342 -179.2742 1.0876 -178.2176 2.5465 -0.5734 -179.8093 179.4302 -0.6163 0.0984 -179.9481 179.9744 -0.1342 -0.1132 179.7782 -0.1654 179.8635 179.8817 -0.0894 179.4674 0.0048 -0.893 179.6444 -0.1108 -179.8412 179.1224 -0.608 -179.9203 0.0509 0.1874 -179.8414 -179.5979 0.1961 -0.1388 179.6552 -179.9058 0.3013 -0.1774 -179.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 639 A 614 A 998 639 2432.4830310666 33 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= 614 RedAO= T EigKep= 1.29D-06 NBF= 614 NBsUse= 609 1.00D-06 EigRej= 8.10D-07 NBFU= 609 Berny optimization. local minimum Step number 15 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00800 0.01560 0.01781 0.01887 0.01919 0.02008 0.02111 0.02133 0.02219 0.02237 0.02255 0.02270 0.02285 0.02286 0.02288 0.02289 0.02305 0.02313 0.02317 0.02323 0.02328 0.02378 0.02553 0.02601 0.02621 0.03437 0.04359 0.05669 0.06234 0.15113 0.15949 0.15998 0.15999 0.16000 0.16003 0.16022 0.16042 0.17422 0.22400 0.22481 0.22980 0.23548 0.24044 0.24297 0.24603 0.24720 0.24901 0.24975 0.24988 0.25001 0.25005 0.25275 0.25578 0.28829 0.29144 0.32571 0.32886 0.35699 0.35745 0.35770 0.35817 0.35852 0.35900 0.36049 0.36205 0.36320 0.37229 0.40628 0.41392 0.43028 0.43359 0.43931 0.44440 0.45162 0.46590 0.46973 0.47058 0.47578 0.48088 0.48562 0.48909 0.49272 0.50154 0.50405 0.53165 0.55531 0.57344 0.59560 0.61417 0.67096 0.73910 0.99053 -1.11222692e-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 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 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 3.31404 3.32380 2.56637 2.30774 2.61658 2.67477 2.72109 2.42011 2.61873 2.58585 2.67651 2.56600 2.48553 2.48524 2.58462 2.76154 2.66306 2.64887 2.63604 2.62754 2.65647 2.59817 2.04517 2.61279 2.04669 2.62906 2.62253 2.04576 2.63797 2.04693 2.62588 2.04346 2.63064 2.04452 2.03765 2.03974 2.10591 2.13114 2.04283 2.05775 2.14779 1.91514 2.21822 1.78513 1.80570 2.08692 2.08990 2.10612 2.19522 2.03396 2.05320 2.10126 2.18646 1.99523 2.10588 2.08880 2.08835 2.12438 2.07439 2.08428 2.05662 2.11097 2.11559 2.09628 2.07847 2.10844 2.10101 2.07411 2.10806 2.10457 2.07655 2.10198 2.07471 2.06073 2.14774 2.07532 2.12094 2.08693 2.06414 2.10400 2.11502 2.07136 2.10385 2.10794 1.91314 2.14124 2.22870 2.07117 2.08244 2.12958 2.00558 2.12374 2.15386 0.03084 3.12807 -3.02074 0.07649 3.14081 -0.02297 -0.08638 3.03302 1.32469 -1.83567 -1.72998 1.39285 -0.00009 -3.09687 -0.03643 3.12287 3.08606 0.00857 0.96061 -2.22161 -2.25665 0.84431 -0.01349 -3.14041 -3.08772 0.06854 -0.00112 -3.13841 0.01185 3.13784 -0.00676 3.13044 3.10713 -0.01102 -0.01057 -3.12872 0.04173 -3.11766 -3.12398 -0.00019 3.11754 -0.02132 0.00011 -3.13875 0.01010 -3.13310 -3.11273 0.02725 -3.13979 0.01637 -0.01677 3.13939 3.12555 -0.01452 0.00124 -3.13882 3.14026 -0.00111 -0.00407 3.13775 -0.00217 3.14145 3.13786 -0.00170 3.12262 -0.01167 -0.01738 3.13151 -0.00300 -3.13606 3.12381 -0.00925 -3.13921 0.00039 0.00216 -3.14142 3.13973 -0.00291 -0.00921 3.13134 -3.12960 0.01304 0.00344 -3.13710 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 3.31403 3.32379 2.56636 2.30774 2.61658 2.67479 2.72109 2.42012 2.61872 2.58585 2.67651 2.56601 2.48553 2.48525 2.58462 2.76155 2.66306 2.64887 2.63605 2.62755 2.65648 2.59817 2.04517 2.61279 2.04669 2.62906 2.62253 2.04576 2.63798 2.04693 2.62589 2.04346 2.63065 2.04452 2.03765 2.03974 2.10591 2.13114 2.04283 2.05775 2.14780 1.91513 2.21822 1.78514 1.80570 2.08692 2.08989 2.10612 2.19521 2.03397 2.05320 2.10126 2.18646 1.99523 2.10589 2.08880 2.08835 2.12438 2.07439 2.08428 2.05663 2.11097 2.11559 2.09628 2.07847 2.10844 2.10102 2.07411 2.10806 2.10457 2.07655 2.10197 2.07471 2.06073 2.14774 2.07533 2.12093 2.08693 2.06416 2.10399 2.11502 2.07137 2.10385 2.10794 1.91314 2.14124 2.22869 2.07117 2.08244 2.12957 2.00557 2.12374 2.15386 0.03082 3.12806 -3.02077 0.07648 3.14086 -0.02295 -0.08632 3.03305 1.32475 -1.83562 -1.72992 1.39289 -0.00008 -3.09688 -0.03643 3.12287 3.08608 0.00856 0.96052 -2.22168 -2.25669 0.84428 -0.01351 -3.14041 -3.08778 0.06851 -0.00108 -3.13842 0.01189 3.13786 -0.00682 3.13044 3.10709 -0.01103 -0.01062 -3.12873 0.04173 -3.11767 -3.12398 -0.00019 3.11755 -0.02132 0.00011 -3.13876 0.01010 -3.13312 -3.11272 0.02724 -3.13978 0.01638 -0.01677 3.13939 3.12554 -0.01452 0.00124 -3.13882 3.14025 -0.00111 -0.00407 3.13775 -0.00217 3.14145 3.13786 -0.00170 3.12262 -0.01167 -0.01738 3.13152 -0.00300 -3.13606 3.12382 -0.00924 -3.13921 0.00040 0.00216 -3.14142 3.13973 -0.00291 -0.00921 3.13133 -3.12961 0.01304 0.00343 -3.13711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000221 0.000054 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.331166e-10 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 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 13 13 14 15 15 16 16 17 18 18 19 20 21 21 22 22 23 25 17 24 19 12 11 12 13 11 14 8 11 23 25 23 25 12 14 15 17 18 16 19 26 20 27 21 22 28 20 29 24 30 24 31 32 33 1.7537 1.7589 1.3581 1.2212 1.3846 1.4154 1.4399 1.2807 1.3858 1.3684 1.4163 1.3579 1.3153 1.3151 1.3677 1.4613 1.4092 1.4017 1.3949 1.3904 1.4057 1.3749 1.0823 1.3826 1.0831 1.3912 1.3878 1.0826 1.396 1.0832 1.3896 1.0814 1.3921 1.0819 1.0783 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 11 8 8 11 7 23 12 12 14 5 5 6 4 4 5 5 5 17 6 6 10 10 10 19 14 14 20 1 1 13 13 13 22 3 3 15 16 16 19 17 17 24 18 18 24 7 7 9 2 2 21 8 8 9 5 5 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 13 14 11 23 23 25 25 14 15 15 6 7 7 5 10 10 17 18 18 10 16 16 19 26 26 20 27 27 13 21 21 22 28 28 15 20 20 19 29 29 24 30 30 24 31 31 9 32 32 21 22 22 9 33 33 120.6595 122.1051 117.0455 117.9002 123.0595 109.7293 127.0948 102.2803 103.4591 119.5715 119.7424 120.6718 125.7766 116.5375 117.6397 120.3932 125.2747 114.3185 120.658 119.6796 119.6537 121.7178 118.8541 119.4205 117.8359 120.9496 121.2143 120.1079 119.0876 120.8045 120.3792 118.8377 120.783 120.5828 118.9774 120.4345 118.8721 118.0713 123.0566 118.9072 121.5207 119.572 118.2668 120.55 121.1818 118.6803 120.5419 120.7759 109.6148 122.6841 127.6949 118.6692 119.3149 122.0159 114.9111 121.6811 123.4073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 11 11 13 13 11 11 12 12 14 14 11 11 11 23 8 8 23 23 8 8 11 11 7 7 25 25 23 23 14 14 15 15 12 12 15 15 12 12 14 14 5 5 18 18 5 5 17 17 6 6 10 10 10 10 26 26 14 14 27 27 1 1 13 13 13 13 28 28 3 3 15 15 17 17 30 30 18 18 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 11 11 14 14 8 8 11 11 11 11 23 23 23 23 25 25 23 23 25 25 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 24 24 24 6 7 6 7 4 10 4 10 17 18 17 18 5 7 10 16 25 25 5 6 5 6 9 32 9 32 9 33 7 32 8 33 4 5 4 5 6 16 6 16 19 26 19 26 1 21 1 21 22 28 22 28 20 27 20 27 3 20 3 20 19 29 19 29 24 30 24 30 24 31 24 31 16 29 16 29 2 22 2 22 2 21 2 1.7672 179.2251 -173.0755 4.3824 179.9553 -1.3161 -4.9491 173.7795 75.8989 -105.1762 -99.1204 79.8045 -0.005 -177.4377 -2.0874 178.927 176.8182 0.491 55.039 -127.289 -129.2965 48.3756 -0.7729 -179.9324 -176.9134 3.927 -0.0642 -179.8177 0.6791 179.7851 -0.3875 179.3613 178.0253 -0.6314 -0.6059 -179.2626 2.391 -178.629 -178.9908 -0.0109 178.6221 -1.2215 0.0063 -179.8373 0.5789 -179.5136 -178.3462 1.5612 -179.8967 0.9378 -0.961 179.8735 179.0806 -0.832 0.0713 -179.8413 179.9238 -0.0635 -0.2331 179.7797 -0.1246 179.9918 179.7864 -0.0972 178.9131 -0.6688 -0.9957 179.4223 -0.172 -179.6832 178.9813 -0.5299 -179.8636 0.0224 0.1237 -179.9903 179.8933 -0.1668 -0.5275 179.4124 -179.3131 0.7473 0.1968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0400081715 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.10850319999975 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5.843538 5.621539 2.145664 3.415606 6.980948 6.783914 7.168793 7.371553 8.146128 0.000000 6.315300 10.630461 4.506467 5.745891 4.756022 2.614760 4.795703 5.897020 6.230449 3.407952 3.889138 4.629933 6.159151 2.151620 3.897865 1.083063 6.837645 7.067923 3.384560 2.149056 8.212873 8.404650 5.070506 8.886591 6.600173 4.980093 0.000000 4.873895 4.874596 7.608330 3.189187 2.645471 4.560596 3.855866 3.388909 5.553911 4.375526 3.534712 3.178624 2.136293 4.926015 5.358163 6.249546 3.383611 1.082570 6.552399 6.962131 3.877528 2.149408 5.154994 3.380001 4.585699 5.392968 6.863966 0.000000 7.675857 11.963722 2.582333 6.121128 6.058524 4.556960 6.864763 7.927160 8.555099 3.874414 5.671349 5.335518 7.475531 3.409027 3.401712 2.156602 8.202277 8.305646 2.148131 1.083190 9.578684 9.662585 7.330851 10.213584 8.814124 4.289069 2.503587 8.006865 0.000000 2.851697 2.860857 9.948690 5.335618 4.613936 6.439351 4.981334 4.974543 5.466561 6.672762 5.287762 5.427555 3.403411 7.061626 7.702680 8.378790 2.152727 3.876452 8.881099 9.208062 1.081353 3.413983 5.297748 2.157814 5.243999 7.715967 8.855847 4.958874 10.234872 0.000000 5.622168 2.871108 9.825360 4.914242 4.595767 6.705601 5.394276 4.610096 6.462521 6.607107 5.506956 5.232386 3.395281 7.208246 7.543586 8.584660 3.868698 2.149992 8.826640 9.314897 3.411400 1.081914 6.436952 2.156318 5.382783 7.406483 9.174677 2.485970 10.380840 4.305920 0.000000 3.672409 7.733994 8.092183 6.013591 3.905459 2.944162 2.141915 3.254316 2.150918 5.039525 2.804073 4.972317 4.415025 4.149453 6.326469 4.876730 4.342419 5.506198 6.769954 6.175696 5.366806 6.356936 1.078277 6.272332 3.166071 7.112388 4.652508 5.906254 6.902232 5.694992 7.280346 0.000000 5.600389 6.090598 10.611619 7.133005 5.029229 5.309360 3.132183 2.094342 2.159023 7.105328 4.453380 6.417248 4.654977 6.607776 8.491846 7.661381 4.866924 4.714415 9.278159 8.943317 5.100892 4.962762 3.145927 5.130763 1.079382 9.037672 7.586046 4.983326 9.801571 5.631163 5.405191 4.177276 0.000000 C16H8Cl2FN5O 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0045,.0415,2.3936;5.4244,-1.802,-.1386;-6.0182,-2.0152,.0158;-.9299,-2.3522,-.3125;-.3012,-.1503,-.3323;-1.8851,1.6138,-.2338;.3607,2.1382,-.3369;1.3295,2.1642,-1.3028;1.5701,3.896,.1322;-2.6508,-.7041,-.2095;-.6826,1.1806,-.3145;-1.2718,-1.1799,-.2958;1.0808,-.5511,-.2782;-2.9067,.6807,-.1569;-3.7029,-1.6285,-.1508;-4.2326,1.1341,-.0446;1.7899,-.4996,.9219;1.7086,-1.0152,-1.4288;-4.9828,-1.1383,-.0411;-5.2735,.2259,.0148;3.1281,-.8767,.975;3.0391,-1.4084,-1.3975;.5227,3.1926,.5033;3.7322,-1.3253,-.1931;2.0234,3.2322,-.9744;-3.5113,-2.693,-.1882;-4.4233,2.1996,-.0073;1.1473,-1.0525,-2.3538;-6.3034,.5499,.1015;3.6767,-.8264,1.9055;3.5284,-1.7645,-2.2944;-.1287,3.3731,1.3435;2.8809,3.5496,-1.5481; 0.3445579 0.1238224 0.1037238 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= 619 619 619 619 619 MxSgAt= 33 MxSgA2= 33. 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= 614 RedAO= T EigKep= 1.42D-06 NBF= 614 NBsUse= 609 1.00D-06 EigRej= 9.06D-07 NBFU= 609 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= 619 619 619 619 619 MxSgAt= 33 MxSgA2= 33. 1 -6.93965888e-01 7.24203212e-01 -2.84080420e-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 17 17 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005422660 0.005371475 -0.013326961 -0.014653953 -0.004450023 -0.000888180 0.011136385 -0.009660447 -0.001484869 -0.005014626 -0.019397470 -0.001094075 -0.001470955 0.000176532 0.002061010 0.008093546 0.010209136 0.000716935 0.007612272 -0.001582110 -0.004635278 -0.008227607 -0.010989587 0.011710894 -0.006959768 0.014201114 -0.002372915 -0.002102564 -0.004224107 -0.000100236 -0.000862396 -0.002012602 0.000731020 0.009485179 0.007920189 0.000606250 -0.004410578 -0.001741575 0.001255875 0.002936114 0.001607109 -0.000476559 0.000085035 -0.005528337 -0.000036890 0.002188035 0.004522910 0.000092698 -0.003780809 -0.002456191 0.004137962 0.001133289 -0.001763208 0.004591029 -0.007249690 0.006672946 0.000936563 0.005178770 0.002320153 -0.000377621 -0.002691182 0.000407048 -0.004312381 -0.000889990 -0.001719654 0.004682177 0.011760564 0.003999865 -0.009935195 0.007120482 0.002333995 0.000342029 -0.014333928 0.006831898 0.006380048 -0.000286509 -0.000228963 -0.000048113 -0.000182804 0.001187045 0.000094293 0.001400225 0.000162113 0.000258495 0.001313454 -0.000980023 -0.000128284 -0.000313139 0.000103881 -0.000467408 -0.000910345 -0.000435294 0.000450608 0.000126124 -0.000930748 0.000156626 -0.000651292 0.000072928 0.000480453 0.019397470 0.005561230 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1984.13380759723 -1984.13381398749 -0.000006390260 -1984.13381402491 -0.000000037416 -1984.13381407870 -0.000000053795 -1984.13381408612 -0.000000007423 -1984.13381408794 -0.000000001814 -1984.13381408809 -0.000000000148 -1984.13381408808 0.000000000009 -1984.13381408797 0.000000000108 -1984.13381409 9 1.977799420214e+03 -9.493976206977e+03 3.119233984954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774040208 LenY= 3773631248 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) PT121552.800S Thu Jul 1 20:37:35 2021 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 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H 0.210537 0.403937 -0.189327 -0.309382 0.293588 -0.154794 -0.047002 0.205100 -0.226978 0.917574 0.013530 -0.195975 0.077861 -0.713838 -0.472686 -0.085774 -0.525815 -0.029736 -0.211133 0.041217 -0.395736 -0.507430 -0.016092 0.457514 -0.013182 0.182898 0.169815 0.177833 0.181401 0.198436 0.187299 0.196592 0.179750 -0.00000 -101.57512 -101.56773 -24.70513 -19.12533 -14.42840 -14.41035 -14.36201 -14.34292 -14.32813 -10.32872 -10.31456 -10.27925 -10.26566 -10.26145 -10.25976 -10.25038 -10.24265 -10.23866 -10.21667 -10.20926 -10.20569 -10.20437 -10.20366 -10.20190 -10.20067 -9.48990 -9.48227 -7.25456 -7.24687 -7.24469 -7.24427 -7.23717 -7.23671 -1.24298 -1.11353 -1.08399 -1.02857 -0.96177 -0.92720 -0.91875 -0.88972 -0.88824 -0.86256 -0.84554 -0.79989 -0.77872 -0.77243 -0.75811 -0.71632 -0.69048 -0.65459 -0.64758 -0.63874 -0.63303 -0.62759 -0.59148 -0.58893 -0.57727 -0.54963 -0.52772 -0.52201 -0.50958 -0.49926 -0.49183 -0.48887 -0.48692 -0.47186 -0.46844 -0.46190 -0.45784 -0.45645 -0.44440 -0.43408 -0.42886 -0.42391 -0.41285 -0.40837 -0.40076 -0.38448 -0.38183 -0.37944 -0.36180 -0.34207 -0.34020 -0.32987 -0.32548 -0.31934 -0.31572 -0.30839 -0.30212 -0.29460 -0.28810 -0.27622 -0.26654 -0.25249 -0.07515 -0.06993 -0.04623 -0.04260 -0.02207 -0.01638 -0.00319 0.00082 0.00933 0.01510 0.01840 0.02300 0.02548 0.02889 0.03095 0.03809 0.04061 0.04267 0.04816 0.05049 0.05309 0.05796 0.05970 0.06278 0.06832 0.07085 0.07991 0.08197 0.08385 0.08712 0.09111 0.09501 0.10336 0.10415 0.10865 0.11064 0.11475 0.11785 0.11830 0.12253 0.12590 0.12931 0.13383 0.13777 0.13897 0.14325 0.14483 0.14853 0.15200 0.15352 0.15745 0.15975 0.16325 0.16490 0.16852 0.17214 0.17589 0.17756 0.18011 0.18123 0.18636 0.18945 0.19233 0.19416 0.19661 0.20030 0.20274 0.20684 0.20901 0.20941 0.21411 0.21680 0.21900 0.22071 0.22256 0.22497 0.22774 0.23378 0.23417 0.23784 0.23959 0.24033 0.24257 0.24478 0.24566 0.25425 0.25712 0.26035 0.26306 0.27059 0.27195 0.27505 0.27609 0.27878 0.28199 0.28586 0.29022 0.29275 0.29611 0.29837 0.30170 0.30645 0.30893 0.31567 0.31773 0.32212 0.32354 0.32553 0.32909 0.33462 0.33875 0.34076 0.34203 0.34877 0.35129 0.35612 0.36161 0.36486 0.37400 0.37588 0.38328 0.39014 0.39226 0.39412 0.40412 0.41442 0.42189 0.42454 0.43102 0.43550 0.44233 0.44522 0.44876 0.45851 0.46049 0.46464 0.47119 0.47671 0.48215 0.49314 0.50218 0.50718 0.51559 0.52242 0.52749 0.53111 0.53928 0.55370 0.55882 0.56712 0.57570 0.58516 0.58940 0.59034 0.59526 0.59805 0.59912 0.60661 0.61719 0.62241 0.62655 0.63637 0.63998 0.64235 0.64838 0.65279 0.65844 0.65970 0.67695 0.67905 0.68291 0.68609 0.68646 0.69581 0.70397 0.71042 0.71523 0.72423 0.72609 0.73142 0.73668 0.74369 0.74527 0.75330 0.76052 0.77345 0.78129 0.79228 0.79964 0.81622 0.81898 0.83044 0.83274 0.83586 0.84120 0.84445 0.85060 0.85414 0.86048 0.86618 0.87011 0.87765 0.88322 0.88852 0.89270 0.89760 0.90463 0.91390 0.91494 0.91892 0.92906 0.93701 0.94005 0.94279 0.94438 0.95135 0.95433 0.96141 0.96634 0.97768 0.98358 0.98649 0.99481 1.00025 1.00300 1.00972 1.01232 1.02648 1.03268 1.03625 1.03932 1.04322 1.05506 1.06179 1.07090 1.07758 1.08030 1.09009 1.09511 1.10206 1.12219 1.12978 1.15530 1.15699 1.16467 1.17490 1.17814 1.18691 1.19563 1.19913 1.20511 1.21585 1.23141 1.23463 1.25619 1.25969 1.27630 1.29248 1.30102 1.30784 1.31102 1.32841 1.33937 1.35115 1.37978 1.38403 1.41004 1.41568 1.42607 1.42683 1.45167 1.47246 1.47847 1.48780 1.49745 1.50047 1.51266 1.52284 1.53243 1.53729 1.54214 1.54817 1.57414 1.57780 1.58149 1.59112 1.60068 1.60446 1.60918 1.61985 1.63931 1.64713 1.66777 1.67418 1.68313 1.68966 1.70742 1.71461 1.71700 1.72090 1.73504 1.74123 1.75638 1.76593 1.76604 1.79001 1.79441 1.79952 1.83157 1.84372 1.84537 1.85105 1.87474 1.88170 1.88684 1.88982 1.89928 1.91106 1.92367 1.94021 1.95414 1.96239 1.96945 1.97755 1.98526 1.98930 2.00401 2.01127 2.01892 2.03212 2.03842 2.04946 2.06554 2.07716 2.07779 2.09784 2.10927 2.11941 2.13401 2.17588 2.18968 2.19715 2.22311 2.23143 2.26597 2.27409 2.27785 2.28921 2.29421 2.31635 2.32924 2.33875 2.34113 2.35084 2.35702 2.37826 2.39843 2.41354 2.42319 2.43748 2.44067 2.46403 2.49286 2.52247 2.53269 2.54783 2.55391 2.56795 2.57709 2.58126 2.59080 2.61151 2.61777 2.63044 2.64724 2.64834 2.65407 2.67827 2.69235 2.69907 2.71461 2.71859 2.72180 2.73806 2.74105 2.75341 2.76328 2.76655 2.77470 2.78393 2.78746 2.80488 2.80946 2.82288 2.82998 2.83867 2.85107 2.85953 2.86213 2.86670 2.88493 2.88925 2.90784 2.91289 2.92659 2.93481 2.94812 2.96813 2.97208 2.97913 3.00002 3.01850 3.06827 3.09246 3.10961 3.12608 3.14697 3.16155 3.17080 3.19884 3.21562 3.22837 3.25215 3.30487 3.34292 3.34945 3.35251 3.38490 3.44104 3.45521 3.48527 3.52213 3.52839 3.54467 3.55298 3.56342 3.60989 3.63485 3.66953 3.67902 3.69340 3.70335 3.75745 3.77372 3.79783 3.81866 3.83994 3.88362 3.91747 3.93247 3.94514 3.95649 3.96540 3.97688 3.99827 4.01314 4.06772 4.08173 4.10941 4.14104 4.15348 4.18276 4.32358 4.43610 4.46255 4.65861 4.73669 4.82508 4.82649 4.85224 4.87764 4.98602 5.09009 5.23617 5.27950 5.33432 5.41517 5.80466 6.31660 6.43460 6.72842 9.77369 9.84372 23.52816 23.59539 23.85945 23.88303 23.89573 23.90924 23.92440 23.93349 23.94414 23.94762 24.01398 24.03029 24.06084 24.08692 24.15269 24.16660 25.83940 26.01367 26.09389 26.35072 26.61006 26.79791 35.49660 35.51763 35.57736 35.67290 35.73676 50.05137 66.78497 215.76588 215.85033 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 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H 0.194470 0.421831 -0.197339 -0.318354 0.333270 -0.147301 0.102927 0.058325 -0.226712 0.828323 -0.030708 -0.167374 0.027906 -0.642882 -0.440047 -0.094188 -0.471567 0.011161 -0.232150 0.066958 -0.384437 -0.585725 -0.045126 0.464998 -0.037621 0.186689 0.173312 0.182262 0.185192 0.202589 0.191339 0.205136 0.184840 -0.00000 -7.04002648e-01 6.84652896e-01 -2.17991503e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7894 1.7402 -0.5541 2.5568 -148.4172 -175.7577 -149.4733 -13.9875 -4.6287 2.4305 9.4655 -17.8750 8.4095 -13.9875 -4.6287 2.4305 -66.1820 -45.8703 2.2717 -20.4972 63.2203 -3.1798 16.3142 -11.1146 -5.7642 -12.4192 -8988.7463 -3371.1647 -936.7665 -326.2878 -23.9310 -79.6200 -49.8819 -23.9832 39.7955 -2076.7847 -1624.1155 -622.8722 -22.6638 -82.4650 1.6416 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1984.1338141 4.562E-9 3.506E-6 7.2495961,-13.0943786,5.8447824,10.4117786,-2.6182273,-3.3938838 C01 [X(C16H8Cl2F1N5O1)] 0.7123395 0.6566301 0.2707377 -0.000000926 0.000002350 0.000001051 0.000001441 0.000002079 -0.000004760 -0.000000789 0.000000233 -0.000000711 0.000000968 0.000005254 -0.000005157 -0.000003013 0.000003225 0.000000244 0.000009589 -0.000000062 0.000002570 0.000004953 -0.000001655 0.000002457 -0.000004828 -0.000001170 0.000001594 -0.000005113 0.000003160 0.000000046 0.000001502 0.000003203 -0.000000794 -0.000007313 -0.000001931 -0.000001301 0.000000050 -0.000013186 0.000001159 0.000003446 0.000001219 0.000002695 -0.000006870 0.000000254 0.000002216 0.000001625 -0.000000790 -0.000001717 0.000005113 -0.000000666 0.000002221 -0.000000493 0.000004751 -0.000009695 -0.000001241 -0.000000504 -0.000002642 -0.000000499 -0.000006275 -0.000000418 -0.000000478 0.000002179 0.000002107 0.000001053 0.000002151 0.000000076 0.000001253 -0.000000443 -0.000002765 0.000005870 0.000000211 0.000004349 -0.000006447 -0.000000108 -0.000005492 0.000002564 -0.000002550 0.000009329 -0.000000953 -0.000000651 -0.000002751 0.000000361 -0.000000685 0.000004314 -0.000001346 -0.000002848 -0.000001829 0.000000184 -0.000000302 0.000002583 0.000000798 0.000003956 -0.000003367 -0.000000905 -0.000001807 -0.000003736 0.000000830 0.000002303 0.000005160 -0.000000384 -0.000000896 0.000002963 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9855,.2529,-2.379;-5.4185,-1.7435,.0104;6.0205,-2.0694,-.2052;.9297,-2.3761,.114;.3259,-.1765,.3169;1.9294,1.5722,.3574;-.3099,2.1111,.5119;-1.2756,2.0683,1.4804;-1.5008,3.9146,.1934;2.6688,-.7442,.1399;.7224,1.1471,.4069;1.2847,-1.2103,.1922;-1.0606,-.5563,.2354;2.9402,.6373,.2002;3.7102,-1.6722,.0015;4.2708,1.0837,.1205;-1.7727,-.3985,-.9537;-1.6902,-1.1063,1.3465;4.9952,-1.1888,-.0725;5.3011,.1721,-.0174;-3.1151,-.7552,-1.0324;-3.0252,-1.4809,1.2882;-.4625,3.2326,-.2383;-3.7209,-1.2915,.0973;-1.9584,3.1673,1.2435;3.5067,-2.734,-.0479;4.4734,2.1465,.1699;-1.1267,-1.2256,2.2631;6.3344,.4908,-.0811;-3.6659,-.6226,-1.9535;-3.5158,-1.9041,2.1546;.1883,3.4743,-1.0633;-2.8105,3.4459,1.8446; Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization fluquinconazole CONF1 octanol EM64L-G16RevC.01 93 C1[X(C16H8Cl2FN5O)] 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9855,.2529,-2.379;-5.4185,-1.7435,.0104;6.0205,-2.0694,-.2052;.9297,-2.3761,.114;.3259,-.1765,.3169;1.9294,1.5722,.3574;-.3099,2.1111,.5119;-1.2756,2.0683,1.4804;-1.5008,3.9146,.1934;2.6688,-.7442,.1399;.7224,1.1471,.4069;1.2847,-1.2103,.1922;-1.0606,-.5563,.2354;2.9402,.6373,.2002;3.7102,-1.6722,.0015;4.2708,1.0837,.1205;-1.7727,-.3985,-.9537;-1.6902,-1.1063,1.3465;4.9952,-1.1888,-.0725;5.3011,.1721,-.0174;-3.1151,-.7552,-1.0324;-3.0252,-1.4809,1.2882;-.4625,3.2326,-.2383;-3.7209,-1.2915,.0973;-1.9584,3.1673,1.2435;3.5067,-2.734,-.0479;4.4734,2.1465,.1699;-1.1267,-1.2256,2.2631;6.3344,.4908,-.0811;-3.6659,-.6226,-1.9535;-3.5158,-1.9041,2.1546;.1883,3.4743,-1.0633;-2.8105,3.4459,1.8446; Optimization fluquinconazole CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/fluquinconazole/octanol/CONF1/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 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 13 13 14 15 15 16 16 17 18 18 19 20 21 21 22 22 23 25 17 24 19 12 11 12 13 11 14 8 11 23 25 23 25 12 14 15 17 18 16 19 26 20 27 21 22 28 20 29 24 30 24 31 32 33 1.7537 1.7589 1.3581 1.2212 1.3846 1.4154 1.4399 1.2807 1.3858 1.3684 1.4163 1.3579 1.3153 1.3151 1.3677 1.4613 1.4092 1.4017 1.3949 1.3904 1.4057 1.3749 1.0823 1.3826 1.0831 1.3912 1.3878 1.0826 1.396 1.0832 1.3896 1.0814 1.3921 1.0819 1.0783 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 12 11 8 8 11 7 23 12 12 14 5 5 6 4 4 5 5 5 17 6 6 10 10 10 19 14 14 20 1 1 13 13 13 22 3 3 15 16 16 19 17 17 24 18 18 24 7 7 9 2 2 21 8 8 9 5 5 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 13 14 11 23 23 25 25 14 15 15 6 7 7 5 10 10 17 18 18 10 16 16 19 26 26 20 27 27 13 21 21 22 28 28 15 20 20 19 29 29 24 30 30 24 31 31 9 32 32 21 22 22 9 33 33 120.6595 122.1051 117.0455 117.9002 123.0595 109.7293 127.0948 102.2803 103.4591 119.5715 119.7424 120.6718 125.7766 116.5375 117.6397 120.3932 125.2747 114.3185 120.658 119.6796 119.6537 121.7178 118.8541 119.4205 117.8359 120.9496 121.2143 120.1079 119.0876 120.8045 120.3792 118.8377 120.783 120.5828 118.9774 120.4345 118.8721 118.0713 123.0566 118.9072 121.5207 119.572 118.2668 120.55 121.1818 118.6803 120.5419 120.7759 109.6148 122.6841 127.6949 118.6692 119.3149 122.0159 114.9111 121.6811 123.4073 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 13 13 11 11 13 13 11 11 12 12 14 14 11 11 11 23 8 8 23 23 8 8 11 11 7 7 25 25 23 23 14 14 15 15 12 12 15 15 12 12 14 14 5 5 18 18 5 5 17 17 6 6 10 10 10 10 26 26 14 14 27 27 1 1 13 13 13 13 28 28 3 3 15 15 17 17 30 30 18 18 31 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 11 11 14 14 8 8 11 11 11 11 23 23 23 23 25 25 23 23 25 25 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 24 24 24 24 6 7 6 7 4 10 4 10 17 18 17 18 5 7 10 16 25 25 5 6 5 6 9 32 9 32 9 33 7 32 8 33 4 5 4 5 6 16 6 16 19 26 19 26 1 21 1 21 22 28 22 28 20 27 20 27 3 20 3 20 19 29 19 29 24 30 24 30 24 31 24 31 16 29 16 29 2 22 2 22 2 21 2 21 1.7672 179.2251 -173.0755 4.3824 179.9553 -1.3161 -4.9491 173.7795 75.8989 -105.1762 -99.1204 79.8045 -0.005 -177.4377 -2.0874 178.927 176.8182 0.491 55.039 -127.289 -129.2965 48.3756 -0.7729 -179.9324 -176.9134 3.927 -0.0642 -179.8177 0.6791 179.7851 -0.3875 179.3613 178.0253 -0.6314 -0.6059 -179.2626 2.391 -178.629 -178.9908 -0.0109 178.6221 -1.2215 0.0063 -179.8373 0.5789 -179.5136 -178.3462 1.5612 -179.8967 0.9378 -0.961 179.8735 179.0806 -0.832 0.0713 -179.8413 179.9238 -0.0635 -0.2331 179.7797 -0.1246 179.9918 179.7864 -0.0972 178.9131 -0.6688 -0.9957 179.4223 -0.172 -179.6832 178.9813 -0.5299 -179.8636 0.0224 0.1237 -179.9903 179.8933 -0.1668 -0.5275 179.4124 -179.3131 0.7473 0.1968 -179.7427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00239 0.00678 0.00807 0.00929 0.01017 0.01405 0.01588 0.01703 0.01728 0.01767 0.01830 0.01866 0.01993 0.02023 0.02287 0.02361 0.02388 0.02449 0.02529 0.02691 0.02803 0.02820 0.02979 0.03078 0.03267 0.03706 0.03924 0.04592 0.05795 0.07135 0.10466 0.10834 0.10862 0.11261 0.11650 0.11708 0.11785 0.12232 0.15351 0.15577 0.15623 0.16635 0.17588 0.18098 0.18219 0.19258 0.19513 0.20093 0.20403 0.21376 0.21494 0.21752 0.22255 0.22381 0.23227 0.24637 0.25104 0.25587 0.27118 0.29477 0.31190 0.31853 0.32126 0.34045 0.34959 0.36072 0.36210 0.36292 0.36354 0.36387 0.36510 0.36886 0.37276 0.37538 0.38271 0.39550 0.39635 0.40729 0.42478 0.43432 0.43709 0.44137 0.44914 0.46883 0.47708 0.47838 0.50720 0.51281 0.51512 0.52589 0.56398 0.64690 0.77803 Angle between quadratic step and forces= 66.70 degrees. 1 2 0.00005989 0.00000000 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 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 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 3.31404 3.32380 2.56637 2.30774 2.61658 2.67477 2.72109 2.42011 2.61873 2.58585 2.67651 2.56600 2.48553 2.48524 2.58462 2.76154 2.66306 2.64887 2.63604 2.62754 2.65647 2.59817 2.04517 2.61279 2.04669 2.62906 2.62253 2.04576 2.63797 2.04693 2.62588 2.04346 2.63064 2.04452 2.03765 2.03974 2.10591 2.13114 2.04283 2.05775 2.14779 1.91514 2.21822 1.78513 1.80570 2.08692 2.08990 2.10612 2.19522 2.03396 2.05320 2.10126 2.18646 1.99523 2.10588 2.08880 2.08835 2.12438 2.07439 2.08428 2.05662 2.11097 2.11559 2.09628 2.07847 2.10844 2.10101 2.07411 2.10806 2.10457 2.07655 2.10198 2.07471 2.06073 2.14774 2.07532 2.12094 2.08693 2.06414 2.10400 2.11502 2.07136 2.10385 2.10794 1.91314 2.14124 2.22870 2.07117 2.08244 2.12958 2.00558 2.12374 2.15386 0.03084 3.12807 -3.02074 0.07649 3.14081 -0.02297 -0.08638 3.03302 1.32469 -1.83567 -1.72998 1.39285 -0.00009 -3.09687 -0.03643 3.12287 3.08606 0.00857 0.96061 -2.22161 -2.25665 0.84431 -0.01349 -3.14041 -3.08772 0.06854 -0.00112 -3.13841 0.01185 3.13784 -0.00676 3.13044 3.10713 -0.01102 -0.01057 -3.12872 0.04173 -3.11766 -3.12398 -0.00019 3.11754 -0.02132 0.00011 -3.13875 0.01010 -3.13310 -3.11273 0.02725 -3.13979 0.01637 -0.01677 3.13939 3.12555 -0.01452 0.00124 -3.13882 3.14026 -0.00111 -0.00407 3.13775 -0.00217 3.14145 3.13786 -0.00170 3.12262 -0.01167 -0.01738 3.13151 -0.00300 -3.13606 3.12381 -0.00925 -3.13921 0.00039 0.00216 -3.14142 3.13973 -0.00291 -0.00921 3.13134 -3.12960 0.01304 0.00344 -3.13710 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00005 0.00003 0.00006 0.00004 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00006 -0.00001 -0.00012 -0.00011 -0.00004 -0.00003 -0.00001 0.00000 -0.00008 -0.00007 0.00003 -0.00000 0.00002 0.00001 -0.00003 -0.00000 -0.00005 -0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00005 0.00003 0.00006 0.00004 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00006 -0.00001 -0.00012 -0.00011 -0.00004 -0.00003 -0.00001 0.00000 -0.00008 -0.00007 0.00003 -0.00000 0.00002 0.00001 -0.00003 -0.00000 -0.00005 -0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 3.31402 3.32379 2.56637 2.30773 2.61658 2.67480 2.72109 2.42013 2.61872 2.58586 2.67651 2.56600 2.48553 2.48525 2.58463 2.76155 2.66306 2.64888 2.63606 2.62755 2.65649 2.59816 2.04517 2.61279 2.04669 2.62906 2.62253 2.04576 2.63798 2.04693 2.62589 2.04346 2.63065 2.04452 2.03765 2.03974 2.10591 2.13114 2.04282 2.05775 2.14781 1.91513 2.21822 1.78513 1.80570 2.08692 2.08989 2.10613 2.19521 2.03397 2.05319 2.10126 2.18647 1.99523 2.10589 2.08880 2.08835 2.12439 2.07439 2.08427 2.05663 2.11096 2.11559 2.09628 2.07847 2.10844 2.10102 2.07411 2.10805 2.10457 2.07655 2.10197 2.07472 2.06073 2.14774 2.07533 2.12093 2.08693 2.06416 2.10398 2.11502 2.07137 2.10385 2.10794 1.91314 2.14124 2.22869 2.07117 2.08244 2.12957 2.00558 2.12374 2.15386 0.03082 3.12805 -3.02076 0.07647 3.14087 -0.02294 -0.08632 3.03306 1.32472 -1.83564 -1.72994 1.39288 -0.00008 -3.09688 -0.03643 3.12287 3.08612 0.00856 0.96049 -2.22173 -2.25669 0.84428 -0.01350 -3.14041 -3.08781 0.06847 -0.00109 -3.13841 0.01188 3.13785 -0.00680 3.13044 3.10708 -0.01105 -0.01062 -3.12874 0.04174 -3.11765 -3.12397 -0.00018 3.11754 -0.02133 0.00011 -3.13876 0.01010 -3.13311 -3.11273 0.02725 -3.13978 0.01637 -0.01677 3.13938 3.12554 -0.01453 0.00124 -3.13883 3.14025 -0.00112 -0.00407 3.13774 -0.00217 3.14145 3.13786 -0.00170 3.12262 -0.01167 -0.01738 3.13152 -0.00300 -3.13606 3.12382 -0.00924 -3.13920 0.00040 0.00217 -3.14142 3.13973 -0.00291 -0.00921 3.13133 -3.12961 0.01304 0.00343 -3.13710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000259 0.000060 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.085708e-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 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 13 13 14 15 15 16 16 17 18 18 19 20 21 21 22 22 23 25 17 24 19 12 11 12 13 11 14 8 11 23 25 23 25 12 14 15 17 18 16 19 26 20 27 21 22 28 20 29 24 30 24 31 32 33 1.7537 1.7589 1.3581 1.2212 1.3846 1.4154 1.4399 1.2807 1.3858 1.3684 1.4163 1.3579 1.3153 1.3151 1.3677 1.4613 1.4092 1.4017 1.3949 1.3904 1.4057 1.3749 1.0823 1.3826 1.0831 1.3912 1.3878 1.0826 1.396 1.0832 1.3896 1.0814 1.3921 1.0819 1.0783 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 11 8 8 11 7 23 12 12 14 5 5 6 4 4 5 5 5 17 6 6 10 10 10 19 14 14 20 1 1 13 13 13 22 3 3 15 16 16 19 17 17 24 18 18 24 7 7 9 2 2 21 8 8 9 5 5 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 13 14 11 23 23 25 25 14 15 15 6 7 7 5 10 10 17 18 18 10 16 16 19 26 26 20 27 27 13 21 21 22 28 28 15 20 20 19 29 29 24 30 30 24 31 31 9 32 32 21 22 22 9 33 33 120.6595 122.1051 117.0455 117.9002 123.0595 109.7293 127.0948 102.2803 103.4591 119.5715 119.7424 120.6718 125.7766 116.5375 117.6397 120.3932 125.2747 114.3185 120.658 119.6796 119.6537 121.7178 118.8541 119.4205 117.8359 120.9496 121.2143 120.1079 119.0876 120.8045 120.3792 118.8377 120.783 120.5828 118.9774 120.4345 118.8721 118.0713 123.0566 118.9072 121.5207 119.572 118.2668 120.55 121.1818 118.6803 120.5419 120.7759 109.6148 122.6841 127.6949 118.6692 119.3149 122.0159 114.9111 121.6811 123.4073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 11 11 13 13 11 11 12 12 14 14 11 11 11 23 8 8 23 23 8 8 11 11 7 7 25 25 23 23 14 14 15 15 12 12 15 15 12 12 14 14 5 5 18 18 5 5 17 17 6 6 10 10 10 10 26 26 14 14 27 27 1 1 13 13 13 13 28 28 3 3 15 15 17 17 30 30 18 18 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 11 11 14 14 8 8 11 11 11 11 23 23 23 23 25 25 23 23 25 25 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 24 24 24 6 7 6 7 4 10 4 10 17 18 17 18 5 7 10 16 25 25 5 6 5 6 9 32 9 32 9 33 7 32 8 33 4 5 4 5 6 16 6 16 19 26 19 26 1 21 1 21 22 28 22 28 20 27 20 27 3 20 3 20 19 29 19 29 24 30 24 30 24 31 24 31 16 29 16 29 2 22 2 22 2 21 2 1.7672 179.2251 -173.0755 4.3824 179.9553 -1.3161 -4.9491 173.7795 75.8989 -105.1762 -99.1204 79.8045 -0.005 -177.4377 -2.0874 178.927 176.8182 0.491 55.039 -127.289 -129.2965 48.3756 -0.7729 -179.9324 -176.9134 3.927 -0.0642 -179.8177 0.6791 179.7851 -0.3875 179.3613 178.0253 -0.6314 -0.6059 -179.2626 2.391 -178.629 -178.9908 -0.0109 178.6221 -1.2215 0.0063 -179.8373 0.5789 -179.5136 -178.3462 1.5612 -179.8967 0.9378 -0.961 179.8735 179.0806 -0.832 0.0713 -179.8413 179.9238 -0.0635 -0.2331 179.7797 -0.1246 179.9918 179.7864 -0.0972 178.9131 -0.6688 -0.9957 179.4223 -0.172 -179.6832 178.9813 -0.5299 -179.8636 0.0224 0.1237 -179.9903 179.8933 -0.1668 -0.5275 179.4124 -179.3131 0.7473 0.1968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 639 A 614 A 614 998 639 95 95 2412.8537616909 33 33 33 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 -0.0400685321 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.417169 0.000000 7.694355 11.445621 0.000000 4.098153 6.380436 5.110004 0.000000 3.028542 5.962154 6.023577 2.289937 0.000000 4.210152 8.068774 5.505852 4.080133 2.372911 0.000000 3.502328 6.419196 7.620062 4.672267 2.382362 2.308482 0.000000 4.274893 5.818378 8.555408 5.146179 2.992997 3.432128 1.368371 0.000000 4.504534 6.884431 9.619668 6.744417 4.482182 4.157014 2.184569 2.261883 0.000000 4.549004 8.149770 3.620646 2.384969 2.417138 2.441249 4.142976 5.026488 6.252503 0.000000 3.387886 6.798696 6.228208 3.541416 1.384635 1.280667 1.416348 2.448054 3.556344 2.727076 0.000000 3.729105 6.726817 4.829441 1.221206 1.415428 2.860911 3.698202 4.354739 5.833010 1.461345 2.432990 0.000000 2.737819 4.522242 7.254386 2.699623 1.439939 3.672265 2.784752 2.912819 4.492718 3.735380 2.471827 2.435226 0.000000 4.712895 8.693166 4.120531 3.623547 2.740486 1.385773 3.582278 4.632471 5.519403 1.409233 2.285032 2.480747 4.175224 0.000000 5.605634 9.128967 2.353261 2.870455 3.713468 3.718024 5.543966 6.406006 7.642287 1.401721 4.127941 2.476444 4.905214 2.442559 0.000000 5.879315 10.093883 3.620757 4.809716 4.145914 2.403468 4.710810 5.794938 6.428905 2.430693 3.560514 3.766177 5.579141 1.405745 2.814865 0.000000 1.753714 4.003765 8.005344 3.514761 2.463271 4.394090 3.253541 3.500990 4.471340 4.587164 3.235012 3.364482 1.394933 4.961396 5.709364 6.314594 0.000000 4.027796 4.011323 7.924035 3.161546 2.447337 4.610223 3.599089 3.204353 5.155117 4.537377 3.432360 3.192714 1.390437 5.078860 5.594100 6.467835 2.407983 0.000000 6.570221 10.428754 1.358064 4.239445 4.793568 4.148085 6.274977 7.234857 8.265231 2.378012 4.893176 3.719967 6.096564 2.762595 1.374892 2.392976 6.870604 6.834848 0.000000 6.716108 10.889443 2.361617 5.061643 4.998587 3.670016 5.960201 7.006600 7.766442 2.791727 4.700600 4.252818 6.408324 2.416143 2.435740 1.382631 7.158288 7.236954 1.395954 0.000000 2.713792 2.714705 9.266643 4.505778 3.741145 5.726729 4.297589 4.203564 5.090738 5.901521 4.518461 4.589706 2.422359 6.334431 6.963844 7.698182 1.391238 2.795103 8.178427 8.527801 0.000000 4.540320 2.725645 9.187025 4.221551 3.724923 5.893712 4.569221 3.961658 5.712610 5.855156 4.661253 4.455336 2.413042 6.423128 6.859908 7.821282 2.786798 1.387781 8.140267 8.588662 2.433059 0.000000 3.706010 7.027392 8.375097 5.789651 3.542898 2.972123 1.357868 2.229512 1.315135 5.075794 2.483901 4.793482 3.864933 4.301934 6.444109 5.210635 3.925961 4.779625 7.025894 6.529580 4.854799 5.578032 0.000000 3.999930 1.758881 9.777046 4.775388 4.203325 6.339863 4.835688 4.379532 5.660524 6.413184 5.077876 5.007151 2.763409 6.935453 7.441452 8.337180 2.386936 2.391261 8.718327 9.140668 1.389558 1.392075 5.585405 0.000000 4.749973 6.132530 9.653161 6.351811 4.154224 4.294689 2.089984 1.315287 1.367720 6.158592 3.459382 5.548473 3.960650 5.611160 7.556165 6.663671 4.192464 4.283194 8.310172 7.953675 4.680096 4.769209 2.106550 4.929558 0.000000 5.876755 8.980160 2.604893 2.606785 4.097681 4.603805 6.193156 6.947533 8.326944 2.167132 4.798137 2.704921 5.067884 3.427535 1.082257 3.897068 5.843538 5.621539 2.145664 3.415606 6.980948 6.783914 7.168793 7.371553 8.146128 0.000000 6.315300 10.630461 4.506467 5.745891 4.756022 2.614760 4.795703 5.897020 6.230449 3.407952 3.889138 4.629933 6.159151 2.151620 3.897865 1.083063 6.837645 7.067923 3.384560 2.149056 8.212873 8.404650 5.070506 8.886591 6.600173 4.980093 0.000000 4.873895 4.874596 7.608330 3.189187 2.645471 4.560596 3.855866 3.388909 5.553911 4.375526 3.534712 3.178624 2.136293 4.926015 5.358163 6.249546 3.383611 1.082570 6.552399 6.962131 3.877528 2.149408 5.154994 3.380001 4.585699 5.392968 6.863966 0.000000 7.675857 11.963722 2.582333 6.121128 6.058524 4.556960 6.864763 7.927160 8.555099 3.874414 5.671349 5.335518 7.475531 3.409027 3.401712 2.156602 8.202277 8.305646 2.148131 1.083190 9.578684 9.662585 7.330851 10.213584 8.814124 4.289069 2.503587 8.006865 0.000000 2.851697 2.860857 9.948690 5.335618 4.613936 6.439351 4.981334 4.974543 5.466561 6.672762 5.287762 5.427555 3.403411 7.061626 7.702680 8.378790 2.152727 3.876452 8.881099 9.208062 1.081353 3.413983 5.297748 2.157814 5.243999 7.715967 8.855847 4.958874 10.234872 0.000000 5.622168 2.871108 9.825360 4.914242 4.595767 6.705601 5.394276 4.610096 6.462521 6.607107 5.506956 5.232386 3.395281 7.208246 7.543586 8.584660 3.868698 2.149992 8.826640 9.314897 3.411400 1.081914 6.436952 2.156318 5.382783 7.406483 9.174677 2.485970 10.380840 4.305920 0.000000 3.672409 7.733994 8.092183 6.013591 3.905459 2.944162 2.141915 3.254316 2.150918 5.039525 2.804073 4.972317 4.415025 4.149453 6.326469 4.876730 4.342419 5.506198 6.769954 6.175696 5.366806 6.356936 1.078277 6.272332 3.166071 7.112388 4.652508 5.906254 6.902232 5.694992 7.280346 0.000000 5.600389 6.090598 10.611619 7.133005 5.029229 5.309360 3.132183 2.094342 2.159023 7.105328 4.453380 6.417248 4.654977 6.607776 8.491846 7.661381 4.866924 4.714415 9.278159 8.943317 5.100892 4.962762 3.145927 5.130763 1.079382 9.037672 7.586046 4.983326 9.801571 5.631163 5.405191 4.177276 0.000000 C16H8Cl2FN5O 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0045,.0415,2.3936;5.4244,-1.802,-.1386;-6.0182,-2.0152,.0158;-.9299,-2.3522,-.3125;-.3012,-.1503,-.3323;-1.8851,1.6138,-.2338;.3607,2.1382,-.3369;1.3295,2.1642,-1.3028;1.5701,3.896,.1322;-2.6508,-.7041,-.2095;-.6826,1.1806,-.3145;-1.2718,-1.1799,-.2958;1.0808,-.5511,-.2782;-2.9067,.6807,-.1569;-3.7029,-1.6285,-.1508;-4.2326,1.1341,-.0446;1.7899,-.4996,.9219;1.7086,-1.0152,-1.4288;-4.9828,-1.1383,-.0411;-5.2735,.2259,.0148;3.1281,-.8767,.975;3.0391,-1.4084,-1.3975;.5227,3.1926,.5033;3.7322,-1.3253,-.1931;2.0234,3.2322,-.9744;-3.5113,-2.693,-.1882;-4.4233,2.1996,-.0073;1.1473,-1.0525,-2.3538;-6.3034,.5499,.1015;3.6767,-.8264,1.9055;3.5284,-1.7645,-2.2944;-.1287,3.3731,1.3435;2.8809,3.5496,-1.5481; 0.3445579 0.1238224 0.1037238 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= 614 RedAO= T EigKep= 1.42D-06 NBF= 614 NBsUse= 609 1.00D-06 EigRej= 9.06D-07 NBFU= 609 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= 619 619 619 619 619 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1984.13381408810 -1984.13381409 1 1.977799416446e+03 -9.493976202042e+03 3.119233983787e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774040208 LenY= 3773631248 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10199 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 780000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.88D-14 1.00D-09 XBig12= 4.26D+02 1.13D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.88D-14 1.00D-09 XBig12= 7.20D+01 1.20D+00. 99 vectors produced by pass 2 Test12= 4.88D-14 1.00D-09 XBig12= 5.56D-01 7.01D-02. 99 vectors produced by pass 3 Test12= 4.88D-14 1.00D-09 XBig12= 3.46D-03 5.46D-03. 99 vectors produced by pass 4 Test12= 4.88D-14 1.00D-09 XBig12= 1.23D-05 2.37D-04. 99 vectors produced by pass 5 Test12= 4.88D-14 1.00D-09 XBig12= 3.39D-08 1.31D-05. 63 vectors produced by pass 6 Test12= 4.88D-14 1.00D-09 XBig12= 6.68D-11 5.79D-07. 3 vectors produced by pass 7 Test12= 4.88D-14 1.00D-09 XBig12= 9.85D-14 2.64D-08. 1 vectors produced by pass 8 Test12= 4.88D-14 1.00D-09 XBig12= 1.85D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 661 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 345.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 467.559 -2.532 319.188 -23.364 23.823 249.068 504.993 -8.786 380.487 -27.218 33.623 308.803 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88887.700S Thu Jul 1 22:10:19 2021 -101.57512 -101.56773 -24.70513 -19.12532 -14.42840 -14.41035 -14.36201 -14.34292 -14.32813 -10.32872 -10.31456 -10.27925 -10.26566 -10.26145 -10.25976 -10.25038 -10.24265 -10.23866 -10.21667 -10.20926 -10.20569 -10.20437 -10.20366 -10.20190 -10.20067 -9.48989 -9.48227 -7.25456 -7.24687 -7.24469 -7.24426 -7.23717 -7.23671 -1.24298 -1.11353 -1.08399 -1.02857 -0.96177 -0.92720 -0.91875 -0.88972 -0.88824 -0.86256 -0.84554 -0.79989 -0.77872 -0.77243 -0.75811 -0.71632 -0.69048 -0.65459 -0.64758 -0.63874 -0.63303 -0.62759 -0.59148 -0.58893 -0.57727 -0.54963 -0.52772 -0.52201 -0.50958 -0.49926 -0.49183 -0.48887 -0.48692 -0.47186 -0.46844 -0.46190 -0.45784 -0.45645 -0.44440 -0.43408 -0.42886 -0.42391 -0.41285 -0.40837 -0.40076 -0.38448 -0.38183 -0.37944 -0.36180 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2.43748 2.44067 2.46403 2.49286 2.52247 2.53269 2.54783 2.55391 2.56795 2.57709 2.58126 2.59080 2.61151 2.61777 2.63044 2.64724 2.64834 2.65407 2.67827 2.69235 2.69907 2.71461 2.71859 2.72180 2.73806 2.74105 2.75341 2.76328 2.76655 2.77470 2.78393 2.78746 2.80488 2.80946 2.82288 2.82998 2.83867 2.85107 2.85953 2.86213 2.86670 2.88493 2.88925 2.90784 2.91289 2.92659 2.93481 2.94812 2.96813 2.97208 2.97913 3.00002 3.01850 3.06827 3.09246 3.10961 3.12608 3.14697 3.16155 3.17080 3.19884 3.21562 3.22837 3.25215 3.30487 3.34292 3.34945 3.35251 3.38490 3.44104 3.45521 3.48527 3.52213 3.52839 3.54467 3.55298 3.56342 3.60989 3.63485 3.66953 3.67902 3.69340 3.70335 3.75745 3.77372 3.79783 3.81866 3.83994 3.88362 3.91747 3.93247 3.94514 3.95649 3.96540 3.97688 3.99827 4.01314 4.06772 4.08173 4.10941 4.14104 4.15348 4.18276 4.32358 4.43610 4.46255 4.65861 4.73669 4.82508 4.82649 4.85224 4.87764 4.98602 5.09009 5.23617 5.27950 5.33432 5.41517 5.80466 6.31660 6.43460 6.72842 9.77369 9.84372 23.52816 23.59539 23.85945 23.88303 23.89573 23.90924 23.92440 23.93349 23.94414 23.94762 24.01398 24.03029 24.06084 24.08692 24.15269 24.16660 25.83940 26.01367 26.09389 26.35072 26.61006 26.79791 35.49660 35.51763 35.57736 35.67290 35.73676 50.05137 66.78497 215.76588 215.85033 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 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H 0.194470 0.421831 -0.197339 -0.318354 0.333270 -0.147301 0.102927 0.058325 -0.226712 0.828323 -0.030708 -0.167374 0.027906 -0.642882 -0.440047 -0.094188 -0.471567 0.011161 -0.232150 0.066958 -0.384437 -0.585725 -0.045126 0.464998 -0.037621 0.186689 0.173312 0.182262 0.185192 0.202589 0.191339 0.205136 0.184840 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C 0.194470 0.421831 -0.197339 -0.318354 0.333270 -0.147301 0.102927 0.058325 -0.226712 0.828323 -0.030708 -0.167374 0.027906 -0.642882 -0.253357 0.079125 -0.471567 0.193423 -0.232150 0.252150 -0.181849 -0.394386 0.160011 0.464998 0.147219 -0.00000 -7.04003721e-01 6.84651648e-01 -2.17992434e-01 4.67559422e+02 -2.53213884e+00 3.19187507e+02 -2.33639218e+01 2.38227974e+01 2.49067545e+02 -7.2505 -2.8301 -0.0014 -0.0011 0.0014 3.1293 24.9757 30.0977 39.0920 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6970 29.8544 39.0028 44.6997 52.2623 88.7870 98.7662 138.8494 145.4360 171.9567 175.5305 185.5509 225.0378 245.3837 268.3525 283.7513 325.2465 360.6812 384.3638 397.7110 415.5412 422.7480 453.2693 460.7762 467.5965 524.9002 527.7848 566.7435 570.6122 579.2672 624.4317 647.3436 666.6413 680.1015 691.5453 711.5162 720.0373 723.9014 777.5668 796.7021 799.2896 822.5072 846.2201 855.0794 883.5928 885.3386 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1984.1338141 3.491E-9 3.511E-6 0.2194827 0.2390151 -1983.894799 -1983.8938548 -1983.9650953 7.2495944,-13.094382,5.8447876,10.4117843,-2.6182293,-3.3938838 C01 [X(C16H8Cl2F1N5O1)] 0.7123406 0.6566288 0.2707385 -0.2917924 -0.1660754 0.3063677 -0.1678494 -0.1831213 0.2519808 0.3149895 0.2656354 -0.6567108 -1.1010771 -0.2943218 -0.0184604 -0.2753226 -0.1570788 0.0130878 -0.0493177 0.0023589 -0.1251121 -1.4923894 0.7462919 0.1323608 1.0249935 -0.8910204 -0.1127996 0.1623367 -0.1022717 -0.1910941 -1.0429011 -0.4644358 -0.0269851 -0.4857253 -2.0946645 -0.0536633 0.0021749 -0.1093862 -0.4711566 -1.1297274 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0.000002964 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9855,.2529,-2.379;-5.4185,-1.7435,.0104;6.0205,-2.0694,-.2052;.9297,-2.3761,.114;.3259,-.1765,.3169;1.9294,1.5722,.3574;-.3099,2.1111,.5119;-1.2756,2.0683,1.4804;-1.5008,3.9146,.1934;2.6688,-.7442,.1399;.7224,1.1471,.4069;1.2847,-1.2103,.1922;-1.0606,-.5563,.2354;2.9402,.6373,.2002;3.7102,-1.6722,.0015;4.2708,1.0837,.1205;-1.7727,-.3985,-.9537;-1.6902,-1.1063,1.3465;4.9952,-1.1888,-.0725;5.3011,.1721,-.0174;-3.1151,-.7552,-1.0324;-3.0252,-1.4809,1.2882;-.4625,3.2326,-.2383;-3.7209,-1.2915,.0973;-1.9584,3.1673,1.2435;3.5067,-2.734,-.0479;4.4734,2.1465,.1699;-1.1267,-1.2256,2.2631;6.3344,.4908,-.0811;-3.6659,-.6226,-1.9535;-3.5158,-1.9041,2.1546;.1883,3.4743,-1.0633;-2.8105,3.4459,1.8446; Gaussian 16 1-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C16H8Cl2FN5O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9855,.2529,-2.379;-5.4185,-1.7435,.0104;6.0205,-2.0694,-.2052;.9297,-2.3761,.114;.3259,-.1765,.3169;1.9294,1.5722,.3574;-.3099,2.1111,.5119;-1.2756,2.0683,1.4804;-1.5008,3.9146,.1934;2.6688,-.7442,.1399;.7224,1.1471,.4069;1.2847,-1.2103,.1922;-1.0606,-.5563,.2354;2.9402,.6373,.2002;3.7102,-1.6722,.0015;4.2708,1.0837,.1205;-1.7727,-.3985,-.9537;-1.6902,-1.1063,1.3465;4.9952,-1.1888,-.0725;5.3011,.1721,-.0174;-3.1151,-.7552,-1.0324;-3.0252,-1.4809,1.2882;-.4625,3.2326,-.2383;-3.7209,-1.2915,.0973;-1.9584,3.1673,1.2435;3.5067,-2.734,-.0479;4.4734,2.1465,.1699;-1.1267,-1.2256,2.2631;6.3344,.4908,-.0811;-3.6659,-.6226,-1.9535;-3.5158,-1.9041,2.1546;.1883,3.4743,-1.0633;-2.8105,3.4459,1.8446; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fluquinconazole/octanol/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fluquinconazole CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 639 A 614 A 614 998 639 95 95 2412.8537616909 33 33 33 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 -0.0400685321 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.417169 0.000000 7.694355 11.445621 0.000000 4.098153 6.380436 5.110004 0.000000 3.028542 5.962154 6.023577 2.289937 0.000000 4.210152 8.068774 5.505852 4.080133 2.372911 0.000000 3.502328 6.419196 7.620062 4.672267 2.382362 2.308482 0.000000 4.274893 5.818378 8.555408 5.146179 2.992997 3.432128 1.368371 0.000000 4.504534 6.884431 9.619668 6.744417 4.482182 4.157014 2.184569 2.261883 0.000000 4.549004 8.149770 3.620646 2.384969 2.417138 2.441249 4.142976 5.026488 6.252503 0.000000 3.387886 6.798696 6.228208 3.541416 1.384635 1.280667 1.416348 2.448054 3.556344 2.727076 0.000000 3.729105 6.726817 4.829441 1.221206 1.415428 2.860911 3.698202 4.354739 5.833010 1.461345 2.432990 0.000000 2.737819 4.522242 7.254386 2.699623 1.439939 3.672265 2.784752 2.912819 4.492718 3.735380 2.471827 2.435226 0.000000 4.712895 8.693166 4.120531 3.623547 2.740486 1.385773 3.582278 4.632471 5.519403 1.409233 2.285032 2.480747 4.175224 0.000000 5.605634 9.128967 2.353261 2.870455 3.713468 3.718024 5.543966 6.406006 7.642287 1.401721 4.127941 2.476444 4.905214 2.442559 0.000000 5.879315 10.093883 3.620757 4.809716 4.145914 2.403468 4.710810 5.794938 6.428905 2.430693 3.560514 3.766177 5.579141 1.405745 2.814865 0.000000 1.753714 4.003765 8.005344 3.514761 2.463271 4.394090 3.253541 3.500990 4.471340 4.587164 3.235012 3.364482 1.394933 4.961396 5.709364 6.314594 0.000000 4.027796 4.011323 7.924035 3.161546 2.447337 4.610223 3.599089 3.204353 5.155117 4.537377 3.432360 3.192714 1.390437 5.078860 5.594100 6.467835 2.407983 0.000000 6.570221 10.428754 1.358064 4.239445 4.793568 4.148085 6.274977 7.234857 8.265231 2.378012 4.893176 3.719967 6.096564 2.762595 1.374892 2.392976 6.870604 6.834848 0.000000 6.716108 10.889443 2.361617 5.061643 4.998587 3.670016 5.960201 7.006600 7.766442 2.791727 4.700600 4.252818 6.408324 2.416143 2.435740 1.382631 7.158288 7.236954 1.395954 0.000000 2.713792 2.714705 9.266643 4.505778 3.741145 5.726729 4.297589 4.203564 5.090738 5.901521 4.518461 4.589706 2.422359 6.334431 6.963844 7.698182 1.391238 2.795103 8.178427 8.527801 0.000000 4.540320 2.725645 9.187025 4.221551 3.724923 5.893712 4.569221 3.961658 5.712610 5.855156 4.661253 4.455336 2.413042 6.423128 6.859908 7.821282 2.786798 1.387781 8.140267 8.588662 2.433059 0.000000 3.706010 7.027392 8.375097 5.789651 3.542898 2.972123 1.357868 2.229512 1.315135 5.075794 2.483901 4.793482 3.864933 4.301934 6.444109 5.210635 3.925961 4.779625 7.025894 6.529580 4.854799 5.578032 0.000000 3.999930 1.758881 9.777046 4.775388 4.203325 6.339863 4.835688 4.379532 5.660524 6.413184 5.077876 5.007151 2.763409 6.935453 7.441452 8.337180 2.386936 2.391261 8.718327 9.140668 1.389558 1.392075 5.585405 0.000000 4.749973 6.132530 9.653161 6.351811 4.154224 4.294689 2.089984 1.315287 1.367720 6.158592 3.459382 5.548473 3.960650 5.611160 7.556165 6.663671 4.192464 4.283194 8.310172 7.953675 4.680096 4.769209 2.106550 4.929558 0.000000 5.876755 8.980160 2.604893 2.606785 4.097681 4.603805 6.193156 6.947533 8.326944 2.167132 4.798137 2.704921 5.067884 3.427535 1.082257 3.897068 5.843538 5.621539 2.145664 3.415606 6.980948 6.783914 7.168793 7.371553 8.146128 0.000000 6.315300 10.630461 4.506467 5.745891 4.756022 2.614760 4.795703 5.897020 6.230449 3.407952 3.889138 4.629933 6.159151 2.151620 3.897865 1.083063 6.837645 7.067923 3.384560 2.149056 8.212873 8.404650 5.070506 8.886591 6.600173 4.980093 0.000000 4.873895 4.874596 7.608330 3.189187 2.645471 4.560596 3.855866 3.388909 5.553911 4.375526 3.534712 3.178624 2.136293 4.926015 5.358163 6.249546 3.383611 1.082570 6.552399 6.962131 3.877528 2.149408 5.154994 3.380001 4.585699 5.392968 6.863966 0.000000 7.675857 11.963722 2.582333 6.121128 6.058524 4.556960 6.864763 7.927160 8.555099 3.874414 5.671349 5.335518 7.475531 3.409027 3.401712 2.156602 8.202277 8.305646 2.148131 1.083190 9.578684 9.662585 7.330851 10.213584 8.814124 4.289069 2.503587 8.006865 0.000000 2.851697 2.860857 9.948690 5.335618 4.613936 6.439351 4.981334 4.974543 5.466561 6.672762 5.287762 5.427555 3.403411 7.061626 7.702680 8.378790 2.152727 3.876452 8.881099 9.208062 1.081353 3.413983 5.297748 2.157814 5.243999 7.715967 8.855847 4.958874 10.234872 0.000000 5.622168 2.871108 9.825360 4.914242 4.595767 6.705601 5.394276 4.610096 6.462521 6.607107 5.506956 5.232386 3.395281 7.208246 7.543586 8.584660 3.868698 2.149992 8.826640 9.314897 3.411400 1.081914 6.436952 2.156318 5.382783 7.406483 9.174677 2.485970 10.380840 4.305920 0.000000 3.672409 7.733994 8.092183 6.013591 3.905459 2.944162 2.141915 3.254316 2.150918 5.039525 2.804073 4.972317 4.415025 4.149453 6.326469 4.876730 4.342419 5.506198 6.769954 6.175696 5.366806 6.356936 1.078277 6.272332 3.166071 7.112388 4.652508 5.906254 6.902232 5.694992 7.280346 0.000000 5.600389 6.090598 10.611619 7.133005 5.029229 5.309360 3.132183 2.094342 2.159023 7.105328 4.453380 6.417248 4.654977 6.607776 8.491846 7.661381 4.866924 4.714415 9.278159 8.943317 5.100892 4.962762 3.145927 5.130763 1.079382 9.037672 7.586046 4.983326 9.801571 5.631163 5.405191 4.177276 0.000000 C16H8Cl2FN5O 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0045,.0415,2.3936;5.4244,-1.802,-.1386;-6.0182,-2.0152,.0158;-.9299,-2.3522,-.3125;-.3012,-.1503,-.3323;-1.8851,1.6138,-.2338;.3607,2.1382,-.3369;1.3295,2.1642,-1.3028;1.5701,3.896,.1322;-2.6508,-.7041,-.2095;-.6826,1.1806,-.3145;-1.2718,-1.1799,-.2958;1.0808,-.5511,-.2782;-2.9067,.6807,-.1569;-3.7029,-1.6285,-.1508;-4.2326,1.1341,-.0446;1.7899,-.4996,.9219;1.7086,-1.0152,-1.4288;-4.9828,-1.1383,-.0411;-5.2735,.2259,.0148;3.1281,-.8767,.975;3.0391,-1.4084,-1.3975;.5227,3.1926,.5033;3.7322,-1.3253,-.1931;2.0234,3.2322,-.9744;-3.5113,-2.693,-.1882;-4.4233,2.1996,-.0073;1.1473,-1.0525,-2.3538;-6.3034,.5499,.1015;3.6767,-.8264,1.9055;3.5284,-1.7645,-2.2944;-.1287,3.3731,1.3435;2.8809,3.5496,-1.5481; 0.3445579 0.1238224 0.1037238 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= 614 RedAO= T EigKep= 1.42D-06 NBF= 614 NBsUse= 609 1.00D-06 EigRej= 9.06D-07 NBFU= 609 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= 619 619 619 619 619 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1984.13381408815 -1984.13381409 1 1.977799421461e+03 -9.493976201543e+03 3.119233978274e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774040208 LenY= 3773631248 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. PT865.900S Thu Jul 1 22:11:17 2021 -101.57512 -101.56773 -24.70513 -19.12533 -14.42840 -14.41035 -14.36201 -14.34292 -14.32813 -10.32872 -10.31456 -10.27925 -10.26566 -10.26145 -10.25976 -10.25038 -10.24265 -10.23866 -10.21667 -10.20926 -10.20569 -10.20437 -10.20366 -10.20190 -10.20067 -9.48989 -9.48227 -7.25456 -7.24687 -7.24469 -7.24427 -7.23717 -7.23671 -1.24298 -1.11353 -1.08399 -1.02857 -0.96177 -0.92720 -0.91875 -0.88972 -0.88824 -0.86256 -0.84554 -0.79989 -0.77872 -0.77243 -0.75811 -0.71632 -0.69048 -0.65459 -0.64758 -0.63874 -0.63303 -0.62759 -0.59148 -0.58893 -0.57727 -0.54963 -0.52772 -0.52201 -0.50958 -0.49926 -0.49183 -0.48887 -0.48692 -0.47186 -0.46844 -0.46190 -0.45784 -0.45645 -0.44440 -0.43408 -0.42886 -0.42391 -0.41285 -0.40837 -0.40076 -0.38448 -0.38183 -0.37944 -0.36180 -0.34207 -0.34020 -0.32987 -0.32548 -0.31934 -0.31572 -0.30839 -0.30212 -0.29460 -0.28810 -0.27622 -0.26654 -0.25249 -0.07515 -0.06993 -0.04623 -0.04260 -0.02207 -0.01638 -0.00319 0.00082 0.00933 0.01510 0.01840 0.02300 0.02548 0.02889 0.03095 0.03809 0.04061 0.04267 0.04816 0.05049 0.05309 0.05796 0.05970 0.06278 0.06832 0.07085 0.07991 0.08197 0.08385 0.08712 0.09111 0.09501 0.10336 0.10415 0.10865 0.11064 0.11475 0.11785 0.11830 0.12253 0.12590 0.12931 0.13383 0.13777 0.13897 0.14325 0.14483 0.14853 0.15200 0.15352 0.15745 0.15975 0.16325 0.16490 0.16852 0.17214 0.17589 0.17756 0.18011 0.18123 0.18636 0.18945 0.19233 0.19416 0.19661 0.20030 0.20274 0.20684 0.20901 0.20941 0.21411 0.21680 0.21900 0.22071 0.22256 0.22497 0.22774 0.23378 0.23417 0.23784 0.23959 0.24033 0.24257 0.24478 0.24566 0.25425 0.25712 0.26035 0.26306 0.27059 0.27195 0.27505 0.27609 0.27878 0.28199 0.28586 0.29022 0.29275 0.29611 0.29837 0.30170 0.30645 0.30893 0.31567 0.31773 0.32212 0.32354 0.32553 0.32909 0.33462 0.33875 0.34076 0.34203 0.34877 0.35129 0.35612 0.36161 0.36486 0.37400 0.37588 0.38328 0.39014 0.39226 0.39412 0.40412 0.41442 0.42189 0.42454 0.43102 0.43550 0.44233 0.44522 0.44876 0.45851 0.46049 0.46464 0.47119 0.47671 0.48215 0.49314 0.50218 0.50718 0.51559 0.52242 0.52749 0.53111 0.53928 0.55370 0.55882 0.56712 0.57570 0.58516 0.58940 0.59034 0.59526 0.59805 0.59912 0.60662 0.61719 0.62241 0.62655 0.63637 0.63998 0.64235 0.64838 0.65279 0.65844 0.65970 0.67695 0.67905 0.68291 0.68609 0.68646 0.69581 0.70397 0.71042 0.71523 0.72423 0.72609 0.73142 0.73668 0.74369 0.74527 0.75330 0.76052 0.77345 0.78129 0.79228 0.79964 0.81622 0.81898 0.83044 0.83274 0.83586 0.84120 0.84445 0.85060 0.85414 0.86048 0.86618 0.87011 0.87765 0.88322 0.88852 0.89270 0.89760 0.90463 0.91390 0.91494 0.91892 0.92906 0.93701 0.94005 0.94279 0.94438 0.95135 0.95433 0.96141 0.96634 0.97768 0.98358 0.98649 0.99481 1.00025 1.00300 1.00972 1.01232 1.02648 1.03268 1.03625 1.03932 1.04322 1.05506 1.06179 1.07090 1.07758 1.08030 1.09009 1.09511 1.10206 1.12219 1.12978 1.15530 1.15699 1.16467 1.17490 1.17814 1.18691 1.19563 1.19913 1.20511 1.21585 1.23141 1.23463 1.25619 1.25969 1.27630 1.29248 1.30102 1.30784 1.31102 1.32841 1.33937 1.35115 1.37978 1.38403 1.41004 1.41568 1.42607 1.42683 1.45167 1.47246 1.47847 1.48780 1.49745 1.50047 1.51266 1.52284 1.53243 1.53729 1.54214 1.54817 1.57414 1.57780 1.58149 1.59112 1.60068 1.60446 1.60918 1.61985 1.63931 1.64713 1.66777 1.67418 1.68313 1.68966 1.70742 1.71461 1.71700 1.72090 1.73504 1.74123 1.75638 1.76593 1.76604 1.79001 1.79441 1.79952 1.83157 1.84372 1.84537 1.85105 1.87474 1.88170 1.88684 1.88982 1.89928 1.91106 1.92367 1.94021 1.95414 1.96239 1.96945 1.97755 1.98526 1.98930 2.00401 2.01127 2.01892 2.03212 2.03842 2.04946 2.06554 2.07716 2.07779 2.09784 2.10927 2.11941 2.13401 2.17588 2.18968 2.19715 2.22311 2.23143 2.26597 2.27409 2.27785 2.28921 2.29421 2.31635 2.32924 2.33875 2.34113 2.35084 2.35702 2.37826 2.39843 2.41354 2.42319 2.43748 2.44067 2.46403 2.49286 2.52247 2.53269 2.54783 2.55391 2.56795 2.57709 2.58126 2.59080 2.61151 2.61777 2.63044 2.64724 2.64834 2.65407 2.67827 2.69235 2.69907 2.71461 2.71859 2.72180 2.73806 2.74105 2.75341 2.76328 2.76655 2.77470 2.78393 2.78746 2.80488 2.80946 2.82288 2.82998 2.83867 2.85107 2.85953 2.86213 2.86670 2.88493 2.88925 2.90784 2.91289 2.92659 2.93481 2.94812 2.96813 2.97208 2.97913 3.00002 3.01850 3.06827 3.09246 3.10961 3.12608 3.14697 3.16155 3.17080 3.19884 3.21562 3.22837 3.25215 3.30487 3.34292 3.34945 3.35251 3.38490 3.44104 3.45521 3.48527 3.52213 3.52839 3.54467 3.55298 3.56342 3.60989 3.63485 3.66953 3.67902 3.69340 3.70335 3.75745 3.77372 3.79783 3.81866 3.83994 3.88362 3.91747 3.93247 3.94514 3.95649 3.96540 3.97688 3.99827 4.01314 4.06772 4.08173 4.10941 4.14104 4.15348 4.18276 4.32358 4.43610 4.46255 4.65861 4.73669 4.82508 4.82649 4.85224 4.87764 4.98602 5.09009 5.23617 5.27950 5.33432 5.41517 5.80466 6.31660 6.43460 6.72842 9.77369 9.84372 23.52816 23.59539 23.85945 23.88303 23.89573 23.90924 23.92440 23.93349 23.94414 23.94762 24.01398 24.03029 24.06084 24.08692 24.15269 24.16660 25.83940 26.01367 26.09389 26.35072 26.61006 26.79791 35.49660 35.51763 35.57736 35.67290 35.73676 50.05137 66.78497 215.76588 215.85033 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 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H 0.194470 0.421831 -0.197339 -0.318354 0.333270 -0.147301 0.102927 0.058324 -0.226712 0.828323 -0.030708 -0.167374 0.027906 -0.642882 -0.440046 -0.094188 -0.471567 0.011161 -0.232150 0.066958 -0.384437 -0.585725 -0.045125 0.464998 -0.037620 0.186689 0.173312 0.182262 0.185192 0.202589 0.191339 0.205136 0.184840 -0.00000 -1.7894 1.7402 -0.5541 2.5568 -148.4172 -175.7577 -149.4733 -13.9875 -4.6287 2.4305 9.4655 -17.8750 8.4095 -13.9875 -4.6287 2.4305 -66.1820 -45.8702 2.2717 -20.4971 63.2203 -3.1798 16.3142 -11.1146 -5.7642 -12.4192 -8988.7465 -3371.1644 -936.7665 -326.2877 -23.9310 -79.6199 -49.8819 -23.9832 39.7955 -2076.7847 -1624.1155 -622.8722 -22.6638 -82.4650 1.6416 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 PAULAPLA 2021-07-01T00:00:00.000 0 Wavefunction fluquinconazole CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1984.1338141 RMSD=5.572e-09 Dipole=0.7123389,0.6566314,0.2707368 Quadrupole=7.2495954,-13.0943737,5.8447783,10.4117735,-2.6182248,-3.3938835 PG=C01 [X(C16H8Cl2F1N5O1)] 0 -0.9855384526 0.252933104 -2.378996016 0 -5.4184598324 -1.7434656485 0.0104221374 0 6.0204874451 -2.0694142662 -0.2051967283 0 0.929690666 -2.3761032953 0.1139792304 0 0.3259361963 -0.1765280413 0.3168643532 0 1.929421269 1.5721563447 0.3574318463 0 -0.3099478468 2.111107528 0.5118626613 0 -1.2756160546 2.0682908614 1.4804135856 0 -1.5008340765 3.9146361146 0.1934017491 0 2.6687858551 -0.7442482484 0.1399280027 0 0.7223706447 1.1470817146 0.4069180854 0 1.2847271668 -1.2102687024 0.1922220007 0 -1.0606387167 -0.5562673924 0.2354272974 0 2.9401960397 0.6372876742 0.2002014536 0 3.7102245257 -1.6721874531 0.0015198243 0 4.2707766487 1.0837334889 0.1204566695 0 -1.7726752792 -0.3985079145 -0.9536710328 0 -1.6902253949 -1.1063009415 1.3464621458 0 4.9952024413 -1.1887801486 -0.0724818307 0 5.3011349463 0.1721220801 -0.0173636048 0 -3.1151114813 -0.7551729411 -1.0324052589 0 -3.0252257892 -1.4808838612 1.2881639892 0 -0.4625470206 3.2326064387 -0.2383106391 0 -3.7208651528 -1.291491293 0.0973281866 0 -1.9583643614 3.1672516731 1.2435164701 0 3.5067149617 -2.7339903356 -0.0478598686 0 4.4734196915 2.146518754 0.1699489977 0 -1.1267079897 -1.2256406871 2.2630663463 0 6.3344337633 0.4907592268 -0.081122917 0 -3.6659341339 -0.6226105809 -1.9534623811 0 -3.5158480118 -1.9040902912 2.1546069267 0 0.1883468647 3.4743437474 -1.063284395 0 -2.8104799354 3.4459054293 1.844613097 Gaussian 16 1-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C16H8Cl2FN5O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9855,.2529,-2.379;-5.4185,-1.7435,.0104;6.0205,-2.0694,-.2052;.9297,-2.3761,.114;.3259,-.1765,.3169;1.9294,1.5722,.3574;-.3099,2.1111,.5119;-1.2756,2.0683,1.4804;-1.5008,3.9146,.1934;2.6688,-.7442,.1399;.7224,1.1471,.4069;1.2847,-1.2103,.1922;-1.0606,-.5563,.2354;2.9402,.6373,.2002;3.7102,-1.6722,.0015;4.2708,1.0837,.1205;-1.7727,-.3985,-.9537;-1.6902,-1.1063,1.3465;4.9952,-1.1888,-.0725;5.3011,.1721,-.0174;-3.1151,-.7552,-1.0324;-3.0252,-1.4809,1.2882;-.4625,3.2326,-.2383;-3.7209,-1.2915,.0973;-1.9584,3.1673,1.2435;3.5067,-2.734,-.0479;4.4734,2.1465,.1699;-1.1267,-1.2256,2.2631;6.3344,.4908,-.0811;-3.6659,-.6226,-1.9535;-3.5158,-1.9041,2.1546;.1883,3.4743,-1.0633;-2.8105,3.4459,1.8446; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fluquinconazole/octanol/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum fluquinconazole CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 639 A 614 A 614 998 639 95 95 2412.8537616909 33 33 33 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 -0.0400685321 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.417169 0.000000 7.694355 11.445621 0.000000 4.098153 6.380436 5.110004 0.000000 3.028542 5.962154 6.023577 2.289937 0.000000 4.210152 8.068774 5.505852 4.080133 2.372911 0.000000 3.502328 6.419196 7.620062 4.672267 2.382362 2.308482 0.000000 4.274893 5.818378 8.555408 5.146179 2.992997 3.432128 1.368371 0.000000 4.504534 6.884431 9.619668 6.744417 4.482182 4.157014 2.184569 2.261883 0.000000 4.549004 8.149770 3.620646 2.384969 2.417138 2.441249 4.142976 5.026488 6.252503 0.000000 3.387886 6.798696 6.228208 3.541416 1.384635 1.280667 1.416348 2.448054 3.556344 2.727076 0.000000 3.729105 6.726817 4.829441 1.221206 1.415428 2.860911 3.698202 4.354739 5.833010 1.461345 2.432990 0.000000 2.737819 4.522242 7.254386 2.699623 1.439939 3.672265 2.784752 2.912819 4.492718 3.735380 2.471827 2.435226 0.000000 4.712895 8.693166 4.120531 3.623547 2.740486 1.385773 3.582278 4.632471 5.519403 1.409233 2.285032 2.480747 4.175224 0.000000 5.605634 9.128967 2.353261 2.870455 3.713468 3.718024 5.543966 6.406006 7.642287 1.401721 4.127941 2.476444 4.905214 2.442559 0.000000 5.879315 10.093883 3.620757 4.809716 4.145914 2.403468 4.710810 5.794938 6.428905 2.430693 3.560514 3.766177 5.579141 1.405745 2.814865 0.000000 1.753714 4.003765 8.005344 3.514761 2.463271 4.394090 3.253541 3.500990 4.471340 4.587164 3.235012 3.364482 1.394933 4.961396 5.709364 6.314594 0.000000 4.027796 4.011323 7.924035 3.161546 2.447337 4.610223 3.599089 3.204353 5.155117 4.537377 3.432360 3.192714 1.390437 5.078860 5.594100 6.467835 2.407983 0.000000 6.570221 10.428754 1.358064 4.239445 4.793568 4.148085 6.274977 7.234857 8.265231 2.378012 4.893176 3.719967 6.096564 2.762595 1.374892 2.392976 6.870604 6.834848 0.000000 6.716108 10.889443 2.361617 5.061643 4.998587 3.670016 5.960201 7.006600 7.766442 2.791727 4.700600 4.252818 6.408324 2.416143 2.435740 1.382631 7.158288 7.236954 1.395954 0.000000 2.713792 2.714705 9.266643 4.505778 3.741145 5.726729 4.297589 4.203564 5.090738 5.901521 4.518461 4.589706 2.422359 6.334431 6.963844 7.698182 1.391238 2.795103 8.178427 8.527801 0.000000 4.540320 2.725645 9.187025 4.221551 3.724923 5.893712 4.569221 3.961658 5.712610 5.855156 4.661253 4.455336 2.413042 6.423128 6.859908 7.821282 2.786798 1.387781 8.140267 8.588662 2.433059 0.000000 3.706010 7.027392 8.375097 5.789651 3.542898 2.972123 1.357868 2.229512 1.315135 5.075794 2.483901 4.793482 3.864933 4.301934 6.444109 5.210635 3.925961 4.779625 7.025894 6.529580 4.854799 5.578032 0.000000 3.999930 1.758881 9.777046 4.775388 4.203325 6.339863 4.835688 4.379532 5.660524 6.413184 5.077876 5.007151 2.763409 6.935453 7.441452 8.337180 2.386936 2.391261 8.718327 9.140668 1.389558 1.392075 5.585405 0.000000 4.749973 6.132530 9.653161 6.351811 4.154224 4.294689 2.089984 1.315287 1.367720 6.158592 3.459382 5.548473 3.960650 5.611160 7.556165 6.663671 4.192464 4.283194 8.310172 7.953675 4.680096 4.769209 2.106550 4.929558 0.000000 5.876755 8.980160 2.604893 2.606785 4.097681 4.603805 6.193156 6.947533 8.326944 2.167132 4.798137 2.704921 5.067884 3.427535 1.082257 3.897068 5.843538 5.621539 2.145664 3.415606 6.980948 6.783914 7.168793 7.371553 8.146128 0.000000 6.315300 10.630461 4.506467 5.745891 4.756022 2.614760 4.795703 5.897020 6.230449 3.407952 3.889138 4.629933 6.159151 2.151620 3.897865 1.083063 6.837645 7.067923 3.384560 2.149056 8.212873 8.404650 5.070506 8.886591 6.600173 4.980093 0.000000 4.873895 4.874596 7.608330 3.189187 2.645471 4.560596 3.855866 3.388909 5.553911 4.375526 3.534712 3.178624 2.136293 4.926015 5.358163 6.249546 3.383611 1.082570 6.552399 6.962131 3.877528 2.149408 5.154994 3.380001 4.585699 5.392968 6.863966 0.000000 7.675857 11.963722 2.582333 6.121128 6.058524 4.556960 6.864763 7.927160 8.555099 3.874414 5.671349 5.335518 7.475531 3.409027 3.401712 2.156602 8.202277 8.305646 2.148131 1.083190 9.578684 9.662585 7.330851 10.213584 8.814124 4.289069 2.503587 8.006865 0.000000 2.851697 2.860857 9.948690 5.335618 4.613936 6.439351 4.981334 4.974543 5.466561 6.672762 5.287762 5.427555 3.403411 7.061626 7.702680 8.378790 2.152727 3.876452 8.881099 9.208062 1.081353 3.413983 5.297748 2.157814 5.243999 7.715967 8.855847 4.958874 10.234872 0.000000 5.622168 2.871108 9.825360 4.914242 4.595767 6.705601 5.394276 4.610096 6.462521 6.607107 5.506956 5.232386 3.395281 7.208246 7.543586 8.584660 3.868698 2.149992 8.826640 9.314897 3.411400 1.081914 6.436952 2.156318 5.382783 7.406483 9.174677 2.485970 10.380840 4.305920 0.000000 3.672409 7.733994 8.092183 6.013591 3.905459 2.944162 2.141915 3.254316 2.150918 5.039525 2.804073 4.972317 4.415025 4.149453 6.326469 4.876730 4.342419 5.506198 6.769954 6.175696 5.366806 6.356936 1.078277 6.272332 3.166071 7.112388 4.652508 5.906254 6.902232 5.694992 7.280346 0.000000 5.600389 6.090598 10.611619 7.133005 5.029229 5.309360 3.132183 2.094342 2.159023 7.105328 4.453380 6.417248 4.654977 6.607776 8.491846 7.661381 4.866924 4.714415 9.278159 8.943317 5.100892 4.962762 3.145927 5.130763 1.079382 9.037672 7.586046 4.983326 9.801571 5.631163 5.405191 4.177276 0.000000 C16H8Cl2FN5O 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0045,.0415,2.3936;5.4244,-1.802,-.1386;-6.0182,-2.0152,.0158;-.9299,-2.3522,-.3125;-.3012,-.1503,-.3323;-1.8851,1.6138,-.2338;.3607,2.1382,-.3369;1.3295,2.1642,-1.3028;1.5701,3.896,.1322;-2.6508,-.7041,-.2095;-.6826,1.1806,-.3145;-1.2718,-1.1799,-.2958;1.0808,-.5511,-.2782;-2.9067,.6807,-.1569;-3.7029,-1.6285,-.1508;-4.2326,1.1341,-.0446;1.7899,-.4996,.9219;1.7086,-1.0152,-1.4288;-4.9828,-1.1383,-.0411;-5.2735,.2259,.0148;3.1281,-.8767,.975;3.0391,-1.4084,-1.3975;.5227,3.1926,.5033;3.7322,-1.3253,-.1931;2.0234,3.2322,-.9744;-3.5113,-2.693,-.1882;-4.4233,2.1996,-.0073;1.1473,-1.0525,-2.3538;-6.3034,.5499,.1015;3.6767,-.8264,1.9055;3.5284,-1.7645,-2.2944;-.1287,3.3731,1.3435;2.8809,3.5496,-1.5481; 0.3445579 0.1238224 0.1037238 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= 614 RedAO= T EigKep= 1.42D-06 NBF= 614 NBsUse= 609 1.00D-06 EigRej= 9.06D-07 NBFU= 609 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= 619 619 619 619 619 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1984.13381408815 -1984.13381409 1 1.977799421461e+03 -9.493976201543e+03 3.119233978274e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774040208 LenY= 3773631248 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 4.2026 295.01 0.1206 0.000 92 97 0.14835 95 96 0.67630 -1983.97936966 2 Singlet-A 4.4351 279.55 0.3464 0.000 92 96 -0.16641 95 97 0.67544 3 Singlet-A 4.5731 271.12 0.0446 0.000 94 96 0.66020 94 97 0.19418 4 Singlet-A 4.6957 264.04 0.0165 0.000 90 96 -0.10047 93 96 -0.12597 94 96 -0.17196 94 97 0.64287 5 Singlet-A 4.8092 257.80 0.0052 0.000 89 96 0.10816 90 96 0.31875 93 96 0.55768 94 96 -0.12613 94 97 0.15259 6 Singlet-A 4.9331 251.33 0.0008 0.000 89 96 -0.10923 90 96 -0.33518 90 97 0.14437 93 96 0.21194 93 97 0.46446 93 98 0.12484 94 99 -0.19099 7 Singlet-A 5.0064 247.65 0.0029 0.000 93 97 -0.12552 95 98 0.68045 8 Singlet-A 5.0389 246.05 0.0041 0.000 90 96 0.33326 91 96 -0.11141 93 96 -0.25147 93 97 0.50108 94 99 0.11948 9 Singlet-A 5.0765 244.23 0.0001 0.000 90 96 -0.16222 93 96 0.23716 93 98 -0.37179 94 98 0.10340 94 99 0.42673 95 99 0.23327 10 Singlet-A 5.1636 240.11 0.0023 0.000 92 96 0.11360 93 98 0.14086 94 99 -0.19537 95 99 0.64421 PT37897.800S Thu Jul 1 22:50:53 2021 -101.57512 -101.56773 -24.70513 -19.12533 -14.42840 -14.41035 -14.36201 -14.34292 -14.32813 -10.32872 -10.31456 -10.27925 -10.26566 -10.26145 -10.25976 -10.25038 -10.24265 -10.23866 -10.21667 -10.20926 -10.20569 -10.20437 -10.20366 -10.20190 -10.20067 -9.48989 -9.48227 -7.25456 -7.24687 -7.24469 -7.24427 -7.23717 -7.23671 -1.24298 -1.11353 -1.08399 -1.02857 -0.96177 -0.92720 -0.91875 -0.88972 -0.88824 -0.86256 -0.84554 -0.79989 -0.77872 -0.77243 -0.75811 -0.71632 -0.69048 -0.65459 -0.64758 -0.63874 -0.63303 -0.62759 -0.59148 -0.58893 -0.57727 -0.54963 -0.52772 -0.52201 -0.50958 -0.49926 -0.49183 -0.48887 -0.48692 -0.47186 -0.46844 -0.46190 -0.45784 -0.45645 -0.44440 -0.43408 -0.42886 -0.42391 -0.41285 -0.40837 -0.40076 -0.38448 -0.38183 -0.37944 -0.36180 -0.34207 -0.34020 -0.32987 -0.32548 -0.31934 -0.31572 -0.30839 -0.30212 -0.29460 -0.28810 -0.27622 -0.26654 -0.25249 -0.07515 -0.06993 -0.04623 -0.04260 -0.02207 -0.01638 -0.00319 0.00082 0.00933 0.01510 0.01840 0.02300 0.02548 0.02889 0.03095 0.03809 0.04061 0.04267 0.04816 0.05049 0.05309 0.05796 0.05970 0.06278 0.06832 0.07085 0.07991 0.08197 0.08385 0.08712 0.09111 0.09501 0.10336 0.10415 0.10865 0.11064 0.11475 0.11785 0.11830 0.12253 0.12590 0.12931 0.13383 0.13777 0.13897 0.14325 0.14483 0.14853 0.15200 0.15352 0.15745 0.15975 0.16325 0.16490 0.16852 0.17214 0.17589 0.17756 0.18011 0.18123 0.18636 0.18945 0.19233 0.19416 0.19661 0.20030 0.20274 0.20684 0.20901 0.20941 0.21411 0.21680 0.21900 0.22071 0.22256 0.22497 0.22774 0.23378 0.23417 0.23784 0.23959 0.24033 0.24257 0.24478 0.24566 0.25425 0.25712 0.26035 0.26306 0.27059 0.27195 0.27505 0.27609 0.27878 0.28199 0.28586 0.29022 0.29275 0.29611 0.29837 0.30170 0.30645 0.30893 0.31567 0.31773 0.32212 0.32354 0.32553 0.32909 0.33462 0.33875 0.34076 0.34203 0.34877 0.35129 0.35612 0.36161 0.36486 0.37400 0.37588 0.38328 0.39014 0.39226 0.39412 0.40412 0.41442 0.42189 0.42454 0.43102 0.43550 0.44233 0.44522 0.44876 0.45851 0.46049 0.46464 0.47119 0.47671 0.48215 0.49314 0.50218 0.50718 0.51559 0.52242 0.52749 0.53111 0.53928 0.55370 0.55882 0.56712 0.57570 0.58516 0.58940 0.59034 0.59526 0.59805 0.59912 0.60662 0.61719 0.62241 0.62655 0.63637 0.63998 0.64235 0.64838 0.65279 0.65844 0.65970 0.67695 0.67905 0.68291 0.68609 0.68646 0.69581 0.70397 0.71042 0.71523 0.72423 0.72609 0.73142 0.73668 0.74369 0.74527 0.75330 0.76052 0.77345 0.78129 0.79228 0.79964 0.81622 0.81898 0.83044 0.83274 0.83586 0.84120 0.84445 0.85060 0.85414 0.86048 0.86618 0.87011 0.87765 0.88322 0.88852 0.89270 0.89760 0.90463 0.91390 0.91494 0.91892 0.92906 0.93701 0.94005 0.94279 0.94438 0.95135 0.95433 0.96141 0.96634 0.97768 0.98358 0.98649 0.99481 1.00025 1.00300 1.00972 1.01232 1.02648 1.03268 1.03625 1.03932 1.04322 1.05506 1.06179 1.07090 1.07758 1.08030 1.09009 1.09511 1.10206 1.12219 1.12978 1.15530 1.15699 1.16467 1.17490 1.17814 1.18691 1.19563 1.19913 1.20511 1.21585 1.23141 1.23463 1.25619 1.25969 1.27630 1.29248 1.30102 1.30784 1.31102 1.32841 1.33937 1.35115 1.37978 1.38403 1.41004 1.41568 1.42607 1.42683 1.45167 1.47246 1.47847 1.48780 1.49745 1.50047 1.51266 1.52284 1.53243 1.53729 1.54214 1.54817 1.57414 1.57780 1.58149 1.59112 1.60068 1.60446 1.60918 1.61985 1.63931 1.64713 1.66777 1.67418 1.68313 1.68966 1.70742 1.71461 1.71700 1.72090 1.73504 1.74123 1.75638 1.76593 1.76604 1.79001 1.79441 1.79952 1.83157 1.84372 1.84537 1.85105 1.87474 1.88170 1.88684 1.88982 1.89928 1.91106 1.92367 1.94021 1.95414 1.96239 1.96945 1.97755 1.98526 1.98930 2.00401 2.01127 2.01892 2.03212 2.03842 2.04946 2.06554 2.07716 2.07779 2.09784 2.10927 2.11941 2.13401 2.17588 2.18968 2.19715 2.22311 2.23143 2.26597 2.27409 2.27785 2.28921 2.29421 2.31635 2.32924 2.33875 2.34113 2.35084 2.35702 2.37826 2.39843 2.41354 2.42319 2.43748 2.44067 2.46403 2.49286 2.52247 2.53269 2.54783 2.55391 2.56795 2.57709 2.58126 2.59080 2.61151 2.61777 2.63044 2.64724 2.64834 2.65407 2.67827 2.69235 2.69907 2.71461 2.71859 2.72180 2.73806 2.74105 2.75341 2.76328 2.76655 2.77470 2.78393 2.78746 2.80488 2.80946 2.82288 2.82998 2.83867 2.85107 2.85953 2.86213 2.86670 2.88493 2.88925 2.90784 2.91289 2.92659 2.93481 2.94812 2.96813 2.97208 2.97913 3.00002 3.01850 3.06827 3.09246 3.10961 3.12608 3.14697 3.16155 3.17080 3.19884 3.21562 3.22837 3.25215 3.30487 3.34292 3.34945 3.35251 3.38490 3.44104 3.45521 3.48527 3.52213 3.52839 3.54467 3.55298 3.56342 3.60989 3.63485 3.66953 3.67902 3.69340 3.70335 3.75745 3.77372 3.79783 3.81866 3.83994 3.88362 3.91747 3.93247 3.94514 3.95649 3.96540 3.97688 3.99827 4.01314 4.06772 4.08173 4.10941 4.14104 4.15348 4.18276 4.32358 4.43610 4.46255 4.65861 4.73669 4.82508 4.82649 4.85224 4.87764 4.98602 5.09009 5.23617 5.27950 5.33432 5.41517 5.80466 6.31660 6.43460 6.72842 9.77369 9.84372 23.52816 23.59539 23.85945 23.88303 23.89573 23.90924 23.92440 23.93349 23.94414 23.94762 24.01398 24.03029 24.06084 24.08692 24.15269 24.16660 25.83940 26.01367 26.09389 26.35072 26.61006 26.79791 35.49660 35.51763 35.57736 35.67290 35.73676 50.05137 66.78497 215.76588 215.85033 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 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H 0.194470 0.421831 -0.197339 -0.318354 0.333270 -0.147301 0.102927 0.058324 -0.226712 0.828323 -0.030708 -0.167374 0.027906 -0.642882 -0.440046 -0.094188 -0.471567 0.011161 -0.232150 0.066958 -0.384437 -0.585725 -0.045125 0.464998 -0.037620 0.186689 0.173312 0.182262 0.185192 0.202589 0.191339 0.205136 0.184840 -0.00000 -1.7894 1.7402 -0.5541 2.5568 -148.4172 -175.7577 -149.4733 -13.9875 -4.6287 2.4305 9.4655 -17.8750 8.4095 -13.9875 -4.6287 2.4305 -66.1820 -45.8702 2.2717 -20.4971 63.2203 -3.1798 16.3142 -11.1146 -5.7642 -12.4192 -8988.7465 -3371.1644 -936.7665 -326.2877 -23.9310 -79.6199 -49.8819 -23.9832 39.7955 -2076.7847 -1624.1155 -622.8722 -22.6638 -82.4650 1.6416 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 PAULAPLA 2021-07-01T00:00:00.000 0 Electronic spectrum fluquinconazole CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1984.1338141 RMSD=6.594e-09 PG=C01 [X(C16H8Cl2F1N5O1)] 0 -0.9855384526 0.252933104 -2.378996016 0 -5.4184598324 -1.7434656485 0.0104221374 0 6.0204874451 -2.0694142662 -0.2051967283 0 0.929690666 -2.3761032953 0.1139792304 0 0.3259361963 -0.1765280413 0.3168643532 0 1.929421269 1.5721563447 0.3574318463 0 -0.3099478468 2.111107528 0.5118626613 0 -1.2756160546 2.0682908614 1.4804135856 0 -1.5008340765 3.9146361146 0.1934017491 0 2.6687858551 -0.7442482484 0.1399280027 0 0.7223706447 1.1470817146 0.4069180854 0 1.2847271668 -1.2102687024 0.1922220007 0 -1.0606387167 -0.5562673924 0.2354272974 0 2.9401960397 0.6372876742 0.2002014536 0 3.7102245257 -1.6721874531 0.0015198243 0 4.2707766487 1.0837334889 0.1204566695 0 -1.7726752792 -0.3985079145 -0.9536710328 0 -1.6902253949 -1.1063009415 1.3464621458 0 4.9952024413 -1.1887801486 -0.0724818307 0 5.3011349463 0.1721220801 -0.0173636048 0 -3.1151114813 -0.7551729411 -1.0324052589 0 -3.0252257892 -1.4808838612 1.2881639892 0 -0.4625470206 3.2326064387 -0.2383106391 0 -3.7208651528 -1.291491293 0.0973281866 0 -1.9583643614 3.1672516731 1.2435164701 0 3.5067149617 -2.7339903356 -0.0478598686 0 4.4734196915 2.146518754 0.1699489977 0 -1.1267079897 -1.2256406871 2.2630663463 0 6.3344337633 0.4907592268 -0.081122917 0 -3.6659341339 -0.6226105809 -1.9534623811 0 -3.5158480118 -1.9040902912 2.1546069267 0 0.1883468647 3.4743437474 -1.063284395 0 -2.8104799354 3.4459054293 1.844613097 Gaussian 16 1-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C16H8Cl2FN5O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9855,.2529,-2.379;-5.4185,-1.7435,.0104;6.0205,-2.0694,-.2052;.9297,-2.3761,.114;.3259,-.1765,.3169;1.9294,1.5722,.3574;-.3099,2.1111,.5119;-1.2756,2.0683,1.4804;-1.5008,3.9146,.1934;2.6688,-.7442,.1399;.7224,1.1471,.4069;1.2847,-1.2103,.1922;-1.0606,-.5563,.2354;2.9402,.6373,.2002;3.7102,-1.6722,.0015;4.2708,1.0837,.1205;-1.7727,-.3985,-.9537;-1.6902,-1.1063,1.3465;4.9952,-1.1888,-.0725;5.3011,.1721,-.0174;-3.1151,-.7552,-1.0324;-3.0252,-1.4809,1.2882;-.4625,3.2326,-.2383;-3.7209,-1.2915,.0973;-1.9584,3.1673,1.2435;3.5067,-2.734,-.0479;4.4734,2.1465,.1699;-1.1267,-1.2256,2.2631;6.3344,.4908,-.0811;-3.6659,-.6226,-1.9535;-3.5158,-1.9041,2.1546;.1883,3.4743,-1.0633;-2.8105,3.4459,1.8446; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fluquinconazole/octanol/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fluquinconazole CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1213 A 1063 A 1063 1572 1213 95 95 2412.8537616909 33 33 33 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 -0.0400685321 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.417169 0.000000 7.694355 11.445621 0.000000 4.098153 6.380436 5.110004 0.000000 3.028542 5.962154 6.023577 2.289937 0.000000 4.210152 8.068774 5.505852 4.080133 2.372911 0.000000 3.502328 6.419196 7.620062 4.672267 2.382362 2.308482 0.000000 4.274893 5.818378 8.555408 5.146179 2.992997 3.432128 1.368371 0.000000 4.504534 6.884431 9.619668 6.744417 4.482182 4.157014 2.184569 2.261883 0.000000 4.549004 8.149770 3.620646 2.384969 2.417138 2.441249 4.142976 5.026488 6.252503 0.000000 3.387886 6.798696 6.228208 3.541416 1.384635 1.280667 1.416348 2.448054 3.556344 2.727076 0.000000 3.729105 6.726817 4.829441 1.221206 1.415428 2.860911 3.698202 4.354739 5.833010 1.461345 2.432990 0.000000 2.737819 4.522242 7.254386 2.699623 1.439939 3.672265 2.784752 2.912819 4.492718 3.735380 2.471827 2.435226 0.000000 4.712895 8.693166 4.120531 3.623547 2.740486 1.385773 3.582278 4.632471 5.519403 1.409233 2.285032 2.480747 4.175224 0.000000 5.605634 9.128967 2.353261 2.870455 3.713468 3.718024 5.543966 6.406006 7.642287 1.401721 4.127941 2.476444 4.905214 2.442559 0.000000 5.879315 10.093883 3.620757 4.809716 4.145914 2.403468 4.710810 5.794938 6.428905 2.430693 3.560514 3.766177 5.579141 1.405745 2.814865 0.000000 1.753714 4.003765 8.005344 3.514761 2.463271 4.394090 3.253541 3.500990 4.471340 4.587164 3.235012 3.364482 1.394933 4.961396 5.709364 6.314594 0.000000 4.027796 4.011323 7.924035 3.161546 2.447337 4.610223 3.599089 3.204353 5.155117 4.537377 3.432360 3.192714 1.390437 5.078860 5.594100 6.467835 2.407983 0.000000 6.570221 10.428754 1.358064 4.239445 4.793568 4.148085 6.274977 7.234857 8.265231 2.378012 4.893176 3.719967 6.096564 2.762595 1.374892 2.392976 6.870604 6.834848 0.000000 6.716108 10.889443 2.361617 5.061643 4.998587 3.670016 5.960201 7.006600 7.766442 2.791727 4.700600 4.252818 6.408324 2.416143 2.435740 1.382631 7.158288 7.236954 1.395954 0.000000 2.713792 2.714705 9.266643 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0.000000 2.851697 2.860857 9.948690 5.335618 4.613936 6.439351 4.981334 4.974543 5.466561 6.672762 5.287762 5.427555 3.403411 7.061626 7.702680 8.378790 2.152727 3.876452 8.881099 9.208062 1.081353 3.413983 5.297748 2.157814 5.243999 7.715967 8.855847 4.958874 10.234872 0.000000 5.622168 2.871108 9.825360 4.914242 4.595767 6.705601 5.394276 4.610096 6.462521 6.607107 5.506956 5.232386 3.395281 7.208246 7.543586 8.584660 3.868698 2.149992 8.826640 9.314897 3.411400 1.081914 6.436952 2.156318 5.382783 7.406483 9.174677 2.485970 10.380840 4.305920 0.000000 3.672409 7.733994 8.092183 6.013591 3.905459 2.944162 2.141915 3.254316 2.150918 5.039525 2.804073 4.972317 4.415025 4.149453 6.326469 4.876730 4.342419 5.506198 6.769954 6.175696 5.366806 6.356936 1.078277 6.272332 3.166071 7.112388 4.652508 5.906254 6.902232 5.694992 7.280346 0.000000 5.600389 6.090598 10.611619 7.133005 5.029229 5.309360 3.132183 2.094342 2.159023 7.105328 4.453380 6.417248 4.654977 6.607776 8.491846 7.661381 4.866924 4.714415 9.278159 8.943317 5.100892 4.962762 3.145927 5.130763 1.079382 9.037672 7.586046 4.983326 9.801571 5.631163 5.405191 4.177276 0.000000 C16H8Cl2FN5O 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0045,.0415,2.3936;5.4244,-1.802,-.1386;-6.0182,-2.0152,.0158;-.9299,-2.3522,-.3125;-.3012,-.1503,-.3323;-1.8851,1.6138,-.2338;.3607,2.1382,-.3369;1.3295,2.1642,-1.3028;1.5701,3.896,.1322;-2.6508,-.7041,-.2095;-.6826,1.1806,-.3145;-1.2718,-1.1799,-.2958;1.0808,-.5511,-.2782;-2.9067,.6807,-.1569;-3.7029,-1.6285,-.1508;-4.2326,1.1341,-.0446;1.7899,-.4996,.9219;1.7086,-1.0152,-1.4288;-4.9828,-1.1383,-.0411;-5.2735,.2259,.0148;3.1281,-.8767,.975;3.0391,-1.4084,-1.3975;.5227,3.1926,.5033;3.7322,-1.3253,-.1931;2.0234,3.2322,-.9744;-3.5113,-2.693,-.1882;-4.4233,2.1996,-.0073;1.1473,-1.0525,-2.3538;-6.3034,.5499,.1015;3.6767,-.8264,1.9055;3.5284,-1.7645,-2.2944;-.1287,3.3731,1.3435;2.8809,3.5496,-1.5481; 0.3445579 0.1238224 0.1037238 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= 1063 RedAO= T EigKep= 1.84D-06 NBF= 1063 NBsUse= 1055 1.00D-06 EigRej= 9.71D-07 NBFU= 1055 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= 1174 1174 1174 1174 1174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1984.13649936113 -1984.21850109291 -0.082001731783 -1984.21838006690 0.000121026013 -1984.21898023504 -0.000600168139 -1984.21907524346 -0.000095008428 -1984.21908241789 -0.000007174426 -1984.21908430351 -0.000001885617 -1984.21908435918 -0.000000055668 -1984.21908437211 -0.000000012934 -1984.21908437157 0.000000000541 -1984.21908437242 -0.000000000852 -1984.21908437222 0.000000000196 -1984.21908437 12 1.977387863597e+03 -9.494209788358e+03 3.119793852669e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771900952 LenY= 3770428370 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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0.94353 0.95635 0.96012 0.96732 0.97124 0.97415 0.98073 0.99588 1.00042 1.00266 1.01221 1.01822 1.02393 1.02662 1.03538 1.04226 1.04802 1.05096 1.05146 1.05703 1.06167 1.06556 1.07483 1.07882 1.08495 1.08916 1.09477 1.10017 1.10253 1.10670 1.10725 1.11986 1.12259 1.12760 1.13105 1.13854 1.14615 1.14845 1.15063 1.15776 1.15997 1.16554 1.16793 1.17277 1.17768 1.18482 1.18890 1.19066 1.19449 1.20429 1.20603 1.20912 1.21130 1.21589 1.21709 1.22098 1.22990 1.23415 1.23530 1.24415 1.24746 1.24840 1.25768 1.26006 1.26041 1.26898 1.27154 1.28385 1.28565 1.28829 1.29245 1.29972 1.30087 1.30490 1.30716 1.31657 1.31933 1.32622 1.32807 1.33397 1.33824 1.33890 1.34336 1.35306 1.36035 1.36585 1.37177 1.37663 1.37741 1.38455 1.38865 1.39220 1.39598 1.40585 1.40889 1.41668 1.41782 1.43305 1.44032 1.44616 1.44683 1.45163 1.45852 1.46152 1.46592 1.47460 1.48442 1.48742 1.49278 1.49485 1.50106 1.51376 1.52126 1.52255 1.53776 1.53867 1.54403 1.54773 1.55039 1.56197 1.56797 1.57383 1.57909 1.59141 1.59544 1.60794 1.61242 1.61698 1.62226 1.63067 1.64140 1.64404 1.65310 1.65925 1.66338 1.67339 1.67374 1.68544 1.69474 1.70254 1.71680 1.72271 1.73056 1.73844 1.74541 1.75680 1.76222 1.76690 1.77632 1.79234 1.80220 1.81052 1.82637 1.83114 1.83725 1.84452 1.85983 1.86138 1.87015 1.87703 1.88341 1.89979 1.90671 1.91075 1.92842 1.93435 1.93977 1.94362 1.94894 1.95689 1.96118 1.98238 1.99330 1.99712 2.00320 2.01098 2.01523 2.02469 2.03721 2.04361 2.05297 2.05442 2.06003 2.06395 2.07636 2.08123 2.08660 2.09814 2.10727 2.11691 2.11969 2.13195 2.13798 2.14023 2.15329 2.16365 2.16457 2.17469 2.18929 2.19623 2.19774 2.20619 2.21747 2.21846 2.23179 2.24246 2.24760 2.26453 2.26571 2.26964 2.28165 2.30123 2.31753 2.32578 2.33158 2.33578 2.34670 2.35318 2.35774 2.37418 2.37749 2.38175 2.38701 2.39366 2.40461 2.40918 2.42295 2.42742 2.43085 2.46658 2.47601 2.47982 2.48906 2.49760 2.51431 2.52106 2.53462 2.54381 2.55150 2.57455 2.57964 2.60169 2.61585 2.61797 2.63063 2.63751 2.64149 2.64902 2.66246 2.67169 2.69121 2.70291 2.70851 2.72298 2.73199 2.74039 2.75437 2.75842 2.76309 2.77447 2.78300 2.79091 2.79517 2.80332 2.80675 2.81688 2.82562 2.83191 2.84336 2.84674 2.84987 2.85325 2.85862 2.86710 2.87418 2.87789 2.89227 2.89296 2.90300 2.90568 2.91067 2.91502 2.91923 2.93236 2.93587 2.94016 2.95604 2.96496 2.96718 2.97504 2.99068 2.99901 3.00930 3.01129 3.02667 3.02878 3.03605 3.04123 3.05393 3.06568 3.06907 3.07814 3.08173 3.10573 3.10897 3.12608 3.14428 3.14641 3.15561 3.16042 3.16263 3.18435 3.18877 3.19399 3.20370 3.21508 3.22132 3.22902 3.23699 3.25029 3.25575 3.26237 3.27072 3.27651 3.28529 3.28982 3.30245 3.30484 3.30922 3.32659 3.33403 3.33868 3.34594 3.35796 3.36579 3.37896 3.38035 3.38333 3.39097 3.40091 3.40355 3.41516 3.42674 3.43555 3.44045 3.45130 3.45817 3.46353 3.46987 3.48586 3.49409 3.51117 3.51854 3.52643 3.54841 3.55136 3.56853 3.57969 3.58585 3.59010 3.59653 3.60473 3.61036 3.61999 3.62356 3.64361 3.64821 3.65801 3.66255 3.67002 3.69031 3.69670 3.71312 3.72289 3.73270 3.73746 3.75478 3.75674 3.76912 3.78296 3.78998 3.80287 3.82078 3.83524 3.84223 3.84385 3.86300 3.87181 3.87641 3.88457 3.89222 3.89892 3.90880 3.93354 3.95325 3.97542 3.98640 4.00095 4.01930 4.02917 4.05308 4.05592 4.06996 4.07939 4.08319 4.11015 4.12537 4.13168 4.14744 4.15635 4.15857 4.17226 4.18853 4.20230 4.20695 4.22013 4.23478 4.25038 4.25614 4.26800 4.26908 4.27592 4.27850 4.29224 4.29901 4.30236 4.31038 4.32080 4.32477 4.32881 4.34614 4.35221 4.35467 4.36697 4.37313 4.38431 4.38737 4.40058 4.41217 4.41961 4.44090 4.46253 4.46616 4.47192 4.47614 4.48153 4.49034 4.49802 4.51166 4.52629 4.53626 4.55520 4.57262 4.58250 4.58846 4.60615 4.63740 4.65152 4.65858 4.66930 4.67527 4.69469 4.70429 4.71415 4.71780 4.74622 4.75472 4.76659 4.77839 4.80234 4.82375 4.84816 4.86373 4.86906 4.89921 4.90290 4.92699 4.93293 4.94870 4.96775 4.99199 5.00292 5.01908 5.03342 5.07532 5.10850 5.11739 5.13496 5.14824 5.15007 5.15952 5.16310 5.19158 5.20820 5.22836 5.24074 5.24639 5.25630 5.26485 5.27104 5.30281 5.31232 5.33055 5.34023 5.37833 5.39442 5.41892 5.42597 5.48155 5.50183 5.51800 5.55382 5.56403 5.58342 5.60429 5.70948 5.73714 5.79950 5.81309 5.82950 5.83394 5.85012 5.86542 5.92616 5.93895 6.00005 6.03868 6.04566 6.06032 6.08838 6.10276 6.15167 6.18065 6.25907 6.30811 6.35853 6.43764 6.47627 6.51488 6.55721 6.61950 6.64617 6.65770 6.72217 6.74318 6.74671 6.82141 6.86049 6.88830 6.91054 6.99513 7.09043 7.09106 7.10980 7.12091 7.14189 7.14452 7.17160 7.17653 7.18929 7.21441 7.23202 7.24777 7.25634 7.27284 7.28680 7.29379 7.30006 7.32633 7.33854 7.34509 7.35454 7.36076 7.37736 7.38613 7.38883 7.40577 7.41363 7.42304 7.42542 7.44952 7.45554 7.46509 7.47886 7.50469 7.52396 7.55849 7.57550 7.58542 7.59408 7.59949 7.61043 7.62276 7.65650 7.67826 7.69388 7.70947 7.71519 7.74545 7.83136 7.83746 7.84897 7.88047 7.90553 7.92960 7.94513 7.94831 7.96168 7.97450 7.97904 8.00761 8.01496 8.04034 8.06958 8.10188 8.13067 8.14755 8.21968 8.23198 8.25626 8.27275 8.32789 8.34350 8.39523 8.40496 8.41533 8.46050 8.53958 8.58367 8.74482 8.88662 9.35445 9.37655 10.02814 10.12871 10.19861 10.38380 10.43341 10.49027 10.50149 10.54141 10.54680 10.56191 10.58016 10.61348 10.68394 10.69714 10.73965 10.76910 10.85724 10.91907 10.94525 11.08919 11.14239 11.20883 11.30679 11.47067 11.53144 11.66352 12.27511 14.41580 14.48551 14.67336 14.85950 15.09259 19.32097 19.33930 19.37560 19.47224 19.73503 23.99053 24.13695 24.92974 24.93918 24.95455 24.97600 25.01096 25.13216 25.15114 25.21463 25.35653 25.38824 25.40076 25.43860 25.78896 25.79368 26.03924 26.34040 26.86972 27.26656 28.15963 28.62038 36.12620 36.18751 36.22775 36.33327 36.42894 50.46968 67.01924 216.03782 216.15624 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 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H -0.771307 -0.393900 -0.552552 -0.882138 -0.310045 -1.134422 -0.387831 -0.490936 -0.951935 0.754857 1.548030 0.484349 0.843361 0.261405 -0.458254 0.035764 0.341557 -0.102050 0.201376 -0.208318 -0.588654 -0.388341 0.492581 0.677650 0.492133 0.187501 0.161781 0.178216 0.173639 0.174998 0.172505 0.237852 0.201128 -0.00000 -1.8268 1.7062 -0.5335 2.5559 -147.5414 -174.7166 -148.9992 -13.3539 -4.5360 2.3439 9.5444 -17.6309 8.0865 -13.3539 -4.5360 2.3439 -72.1874 -45.1802 2.5450 -20.5271 59.9412 -3.0969 15.7535 -11.0664 -5.3109 -12.2539 -8935.9794 -3352.6295 -935.6977 -295.7010 -23.7713 -74.7912 -48.6947 -22.4043 38.4602 -2062.9411 -1618.8200 -621.1134 -22.9805 -81.0715 2.3098 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 PAULAPLA 2021-07-01T00:00:00.000 0 Single Point fluquinconazole CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1984.2190844 RMSD=4.308e-09 Dipole=0.7268625,0.6437843,0.261504 Quadrupole=7.2979757,-12.915809,5.6178334,9.9383388,-2.5881833,-3.2944072 PG=C01 [X(C16H8Cl2F1N5O1)] 0 -0.9855384526 0.252933104 -2.378996016 0 -5.4184598324 -1.7434656485 0.0104221374 0 6.0204874451 -2.0694142662 -0.2051967283 0 0.929690666 -2.3761032953 0.1139792304 0 0.3259361963 -0.1765280413 0.3168643532 0 1.929421269 1.5721563447 0.3574318463 0 -0.3099478468 2.111107528 0.5118626613 0 -1.2756160546 2.0682908614 1.4804135856 0 -1.5008340765 3.9146361146 0.1934017491 0 2.6687858551 -0.7442482484 0.1399280027 0 0.7223706447 1.1470817146 0.4069180854 0 1.2847271668 -1.2102687024 0.1922220007 0 -1.0606387167 -0.5562673924 0.2354272974 0 2.9401960397 0.6372876742 0.2002014536 0 3.7102245257 -1.6721874531 0.0015198243 0 4.2707766487 1.0837334889 0.1204566695 0 -1.7726752792 -0.3985079145 -0.9536710328 0 -1.6902253949 -1.1063009415 1.3464621458 0 4.9952024413 -1.1887801486 -0.0724818307 0 5.3011349463 0.1721220801 -0.0173636048 0 -3.1151114813 -0.7551729411 -1.0324052589 0 -3.0252257892 -1.4808838612 1.2881639892 0 -0.4625470206 3.2326064387 -0.2383106391 0 -3.7208651528 -1.291491293 0.0973281866 0 -1.9583643614 3.1672516731 1.2435164701 0 3.5067149617 -2.7339903356 -0.0478598686 0 4.4734196915 2.146518754 0.1699489977 0 -1.1267079897 -1.2256406871 2.2630663463 0 6.3344337633 0.4907592268 -0.081122917 0 -3.6659341339 -0.6226105809 -1.9534623811 0 -3.5158480118 -1.9040902912 2.1546069267 0 0.1883468647 3.4743437474 -1.063284395 0 -2.8104799354 3.4459054293 1.844613097