Gaussian 16 GINC-DEPAZ07 PAULAPLA Optimization mefentrifluconazole CONF38 octanol EM64L-G16RevC.01 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 692 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H15ClF3N3O2)] C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 382.65970959999976 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;9;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.1049,-2.0317,1.784;1.1419,-2.7689,.7129;3.1086,-2.1458,.1964;2.0466,-1.1978,1.8323;3.89,.3674,.6099;-1.9629,-.3604,-2.0042;2.6272,3.0164,.1659;2.4593,2.6345,1.4347;.9992,4.2395,.9116;3.4525,.8186,-.6447;2.0097,.3949,-.9547;3.5995,2.3581,-.676;4.3963,.244,-1.6967;1.3199,-.6875,-.3785;1.3255,1.1266,-1.925;-.0103,-.9303,-.7169;.0084,.8907,-2.267;-.6711,-.1318,-1.6341;1.9221,-1.6813,.591;1.7453,3.9682,-.1347;1.4722,3.3931,1.8425;-2.8866,-.7495,-1.0749;-3.8196,-1.6976,-1.4676;-2.9444,-.1876,.1945;-4.8186,-2.0883,-.5902;-3.9355,-.5876,1.0764;-4.8658,-1.5355,.6796;4.6026,2.604,-.3231;3.5069,2.7749,-1.6758;4.3942,-.8444,-1.6706;4.1013,.5521,-2.6995;5.4194,.5846,-1.5254;1.827,1.9284,-2.4485;-.543,-1.7599,-.2744;3.4566,.9062,1.2915;-.4817,1.4997,-3.0155;1.6892,4.4315,-1.1074;1.0845,3.3332,2.8474;-3.7717,-2.1283,-2.4595;-2.2305,.5632,.5087;-5.5471,-2.8253,-.8999;-3.9785,-.151,2.065; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615136/Gau-13417.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615136/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/CONF #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 mefentrifluconazole CONF38 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 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7324 1.344 1.3338 1.338 1.4032 0.971 1.3631 1.3668 1.3356 1.4448 1.332 1.3101 1.3134 1.3441 1.5354 1.5468 1.5256 1.4069 1.3947 1.0914 1.0872 1.0888 1.0897 1.0918 1.3939 1.5134 1.3811 1.081 1.384 1.0806 1.3812 1.0823 1.0788 1.0787 1.3869 1.3894 1.3858 1.0824 1.3857 1.0826 1.3857 1.0816 1.3862 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.0648 120.241 120.5236 109.5999 129.7671 102.9948 102.8131 112.6273 107.9649 107.6139 111.0926 109.7694 107.5817 126.1836 117.1729 116.6191 112.1923 109.1105 107.6882 107.7645 113.085 106.8147 111.0199 111.1366 110.7323 107.7078 108.0503 108.0599 120.1656 124.9262 114.8867 123.402 119.9013 116.6961 121.0636 120.3159 118.6151 118.8244 120.464 120.7113 122.3871 117.7712 119.7312 105.1562 105.2057 111.0119 108.5114 113.1499 113.2034 110.1185 123.0061 126.8733 114.47 121.9076 123.6221 117.1779 122.2818 120.4768 119.8948 120.1109 119.9935 119.6348 121.2129 119.1516 119.4879 119.7599 120.7505 119.6856 119.5817 120.7313 119.6197 119.5658 120.8143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 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 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 -73.8601 49.1661 165.022 39.6249 -144.2118 -141.2078 41.6807 -176.8483 -0.2934 50.4779 -68.8679 175.5477 -125.2985 115.3558 -0.2286 0.5952 -179.9031 176.7337 -3.7646 -0.0977 -179.9101 -0.606 179.9163 0.4415 -179.7497 -22.5937 159.2712 -143.8541 38.0108 97.286 -80.849 -71.3802 48.7511 166.575 52.5765 172.7078 -69.4683 172.7428 -67.1259 50.698 59.5527 179.4143 -60.472 -63.339 56.5226 176.6364 175.6607 -64.4777 55.636 177.6107 -4.1666 -4.2451 173.9776 -177.3958 2.3085 4.2878 -176.0078 0.9682 -179.888 -177.4254 1.7183 -164.9236 -46.9652 77.0195 13.3825 131.3409 -104.6745 -0.8807 178.915 179.4062 -0.7981 178.6896 2.599 -0.4684 -176.5589 -178.9126 -2.6435 1.2922 177.5614 -177.0981 2.559 0.0684 179.7255 177.5684 -2.1335 0.5501 -179.1518 -0.6864 179.7925 179.6561 0.135 -0.5432 179.8843 179.1649 -0.4076 -179.463 0.6954 0.0532 -179.7884 -179.9199 -0.0782 -0.3524 179.4893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 719 A 692 A 1109 719 2689.5847460448 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 692 RedAO= T EigKep= 1.02D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 3.61D-07 NBFU= 690 Berny optimization. local minimum Step number 35 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00085 0.00399 0.00433 0.00745 0.00783 0.01102 0.01614 0.01666 0.01698 0.02045 0.02148 0.02243 0.02254 0.02256 0.02258 0.02274 0.02275 0.02276 0.02277 0.02278 0.02284 0.02312 0.02327 0.02377 0.02596 0.02648 0.02718 0.04581 0.04672 0.05022 0.05482 0.05628 0.05799 0.06037 0.06729 0.07402 0.08012 0.09510 0.10838 0.11830 0.13039 0.14875 0.15510 0.15814 0.15939 0.15979 0.15999 0.16001 0.16006 0.16012 0.16042 0.16082 0.16166 0.16598 0.17431 0.19265 0.20449 0.21846 0.22334 0.22825 0.23187 0.23361 0.23704 0.24091 0.24583 0.24805 0.24882 0.25002 0.25265 0.25942 0.26301 0.27781 0.28204 0.28644 0.29948 0.31214 0.32099 0.33065 0.34610 0.34683 0.34904 0.34980 0.35095 0.35403 0.35702 0.35709 0.35735 0.35794 0.35810 0.36042 0.36143 0.36172 0.38378 0.41116 0.41480 0.43296 0.43470 0.43600 0.44246 0.45600 0.47104 0.47406 0.47683 0.47853 0.48100 0.48271 0.49586 0.49879 0.51446 0.51558 0.52196 0.53636 0.54399 0.55070 0.57171 0.58713 0.60305 0.64003 0.71292 -1.52052266e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.33967 2.57501 2.55375 2.56669 2.69133 1.83780 2.60961 2.62223 2.57235 2.75626 2.53748 2.49986 2.50835 2.56737 2.92040 2.93705 2.89256 2.67050 2.65069 2.06144 2.05511 2.06255 2.06253 2.06585 2.64539 2.87035 2.62098 2.04431 2.62300 2.04100 2.62111 2.04729 2.03848 2.03970 2.62825 2.63393 2.63249 2.04717 2.63029 2.04692 2.62828 2.04606 2.63051 2.04604 1.88904 2.09057 2.10832 1.90778 2.26411 1.79824 1.79946 1.97277 1.87381 1.85432 1.94073 1.92085 1.89781 2.21015 2.03857 2.03411 1.95744 1.89906 1.87297 1.87377 1.96617 1.89280 1.90940 1.93817 1.91725 1.89693 1.89645 1.90505 2.10294 2.17395 2.00571 2.15053 2.08436 2.04827 2.10674 2.09889 2.07749 2.07511 2.11484 2.09320 2.13598 2.05048 2.09448 1.83226 1.82805 1.94847 1.88464 1.97487 1.98360 1.92432 2.14381 2.21505 1.99492 2.12768 2.16057 2.04546 2.12338 2.11260 2.08853 2.08671 2.10794 2.08481 2.10082 2.09755 2.07841 2.09938 2.10537 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-0.00005 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00000 -0.00002 0.00010 0.00010 0.00011 0.00009 0.00009 0.00010 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.33968 2.57502 2.55375 2.56667 2.69135 1.83781 2.60961 2.62224 2.57235 2.75627 2.53747 2.49986 2.50836 2.56737 2.92040 2.93705 2.89255 2.67049 2.65069 2.06144 2.05511 2.06255 2.06253 2.06585 2.64539 2.87035 2.62097 2.04431 2.62299 2.04100 2.62112 2.04729 2.03848 2.03970 2.62825 2.63393 2.63249 2.04717 2.63029 2.04692 2.62828 2.04606 2.63050 2.04604 1.88901 2.09056 2.10832 1.90778 2.26412 1.79824 1.79945 1.97275 1.87382 1.85432 1.94075 1.92086 1.89781 2.21014 2.03859 2.03411 1.95747 1.89906 1.87296 1.87377 1.96617 1.89280 1.90941 1.93816 1.91726 1.89693 1.89645 1.90505 2.10295 2.17395 2.00570 2.15053 2.08436 2.04828 2.10673 2.09889 2.07749 2.07511 2.11484 2.09320 2.13598 2.05049 2.09448 1.83226 1.82807 1.94845 1.88464 1.97489 1.98358 1.92433 2.14382 2.21504 1.99493 2.12768 2.16057 2.04546 2.12338 2.11260 2.08853 2.08671 2.10795 2.08481 2.10082 2.09755 2.07841 2.09938 2.10537 2.08138 2.09727 2.10450 2.08205 2.08054 2.12059 -1.26649 0.88016 2.90838 0.65436 -2.55915 -2.38595 0.81849 -3.07136 -0.00475 0.94343 -1.12687 3.11164 -2.10612 2.10677 0.06209 0.00881 -3.13272 3.06664 -0.07488 -0.00076 -3.13906 -0.00864 3.13288 0.00585 -3.13910 -0.30613 2.86464 -2.41518 0.75560 1.76394 -1.34847 -1.24204 0.84313 2.92573 0.92422 3.00938 -1.19120 3.04182 -1.15620 0.92640 1.02736 3.12115 -1.05296 -1.11408 0.97971 3.08878 3.03936 -1.15003 0.95905 3.10666 -0.07356 -0.06405 3.03891 -3.10866 0.02568 0.05911 -3.08973 0.01771 -3.13682 -3.08880 0.03985 -2.93650 -0.87404 1.28370 0.16839 2.23084 -1.89460 -0.00578 3.12667 -3.14026 -0.00782 3.10623 0.03831 -0.02259 -3.09050 -3.11561 -0.04414 0.03502 3.10648 -3.08132 0.06023 -0.00216 3.13939 3.08614 -0.05674 0.00980 -3.13309 -0.00607 -3.14034 3.13556 0.00130 -0.00902 3.14148 3.13386 0.00118 -3.13550 0.00681 -0.00126 3.14104 -3.14009 0.00080 -0.00744 3.13344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000912 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.252663e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7673 1.3626 1.3514 1.3582 1.4242 0.9725 1.3809 1.3876 1.3612 1.4586 1.3428 1.3229 1.3274 1.3586 1.5454 1.5542 1.5307 1.4132 1.4027 1.0909 1.0875 1.0915 1.0914 1.0932 1.3999 1.5189 1.387 1.0818 1.388 1.08 1.387 1.0834 1.0787 1.0794 1.3908 1.3938 1.3931 1.0833 1.3919 1.0832 1.3908 1.0827 1.392 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.2342 119.7811 120.7976 109.3078 129.7242 103.0318 103.1016 113.0316 107.3615 106.2448 111.1954 110.0566 108.7367 126.6325 116.8017 116.5462 112.1533 108.8079 107.3132 107.3591 112.6535 108.4497 109.4007 111.049 109.8502 108.6858 108.6586 109.1515 120.4897 124.5581 114.9188 123.2163 119.4251 117.3573 120.7071 120.2577 119.0311 118.8949 121.1713 119.9317 122.3828 117.4841 120.0049 104.9805 104.7394 111.639 107.9816 113.152 113.6519 110.2556 122.8314 126.913 114.3007 121.9073 123.7917 117.1964 121.6606 121.0429 119.664 119.5597 120.7763 119.4508 120.3682 120.1809 119.0842 120.2856 120.6289 119.2544 120.1648 120.5788 119.2931 119.2066 121.5003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 5 5 5 6 6 6 6 7 7 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 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 -72.5638 50.4288 166.6376 37.4941 -146.6257 -136.7063 46.8954 -175.9709 -0.2737 54.0584 -64.5602 178.2876 -120.6593 120.7221 3.5699 0.5063 -179.4915 175.6997 -4.2982 -0.0422 -179.8542 -0.4958 179.502 0.335 -179.857 -17.532 164.1391 -138.371 43.3001 101.0755 -77.2534 -71.1637 48.3068 167.6315 52.9539 172.4244 -68.251 174.2827 -66.2468 53.0779 58.8657 178.8314 -60.3272 -63.8313 56.1344 176.9758 174.1452 -65.8891 54.9523 177.9983 -4.2148 -3.6691 174.1179 -178.1139 1.4705 3.3851 -177.0305 1.0153 -179.7251 -176.9752 2.2844 -168.2547 -50.0849 73.5446 9.6426 127.8124 -108.5581 -0.3298 179.145 -179.9223 -0.4475 177.9734 2.194 -1.2952 -177.0746 -178.5118 -2.5292 2.0067 177.9893 -176.5459 3.4517 -0.124 179.8736 176.8222 -3.2518 0.5614 -179.5125 -0.3479 -179.9282 179.6546 0.0742 -0.517 179.9936 179.5568 0.0674 -179.651 0.3897 -0.0721 179.9686 -179.9136 0.0458 -0.4263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0496934006 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 0 0 0 0 0 0 0 0 0 382.65970959999976 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8.036656 7.282351 8.218215 3.611900 2.066885 3.794849 2.590874 3.902676 0.000000 5.952436 2.205823 3.694212 3.459514 5.026505 2.661132 5.712750 5.611335 6.171116 4.793967 3.421538 5.856016 5.578679 2.156355 3.831629 1.080050 3.374952 2.132643 2.622436 6.041405 5.878752 2.672006 3.442500 2.950734 4.259918 3.864889 4.418555 6.745835 6.231754 5.272981 5.788143 6.580294 4.912636 0.000000 10.127439 4.285729 3.190501 2.433126 0.972524 6.538536 2.547102 2.031927 4.171401 1.959823 2.744466 2.472657 3.210219 3.126319 3.934075 4.416417 5.028350 5.211343 2.993161 3.794290 3.254213 7.049354 8.231610 6.734117 9.037192 7.689574 8.779232 2.620080 3.527790 3.529889 4.077897 3.438255 4.282843 5.039966 0.000000 8.264870 5.933521 6.058465 6.138125 5.854939 2.581108 4.848444 5.690011 5.205777 4.668132 3.433504 4.854715 5.193122 3.880184 2.157052 3.384592 1.083380 2.144097 5.390902 4.522737 5.823584 3.851919 4.910044 4.406626 6.174607 5.781068 6.522897 5.925899 4.431144 5.541032 4.654067 6.148440 2.445094 4.266103 5.961796 0.000000 10.386508 7.272720 6.793371 6.126753 4.924983 5.996895 2.130099 3.233299 2.155334 4.022146 3.976490 2.868872 5.041989 5.041692 3.409462 5.488611 4.050504 5.054388 6.184786 1.078718 3.160744 6.795934 8.154022 6.496385 9.114414 7.663895 8.883607 3.588452 2.534969 5.949348 4.879255 5.415077 2.935479 6.455276 4.615788 4.148364 0.000000 9.166801 6.271279 6.338388 4.516051 4.695829 7.011127 3.141643 2.103423 2.154524 4.973438 4.980451 4.482853 6.479454 5.157250 5.462593 5.707060 5.997650 6.084612 5.431660 3.146748 1.079364 7.093577 8.402008 6.157467 8.865660 6.769140 8.125006 4.813970 5.201518 7.014008 6.989462 6.774225 5.767144 6.172949 3.767587 6.630046 4.175315 0.000000 4.889989 5.790414 7.237119 7.297518 8.591579 2.576854 8.655671 8.862533 8.666777 7.976718 6.446845 8.817797 8.493704 5.622076 6.062437 4.253512 4.846736 3.762265 6.391826 8.533358 8.843938 2.143478 1.083314 3.399326 2.158370 3.878665 3.389486 9.848243 8.810900 8.224932 8.279941 9.582902 6.924104 3.840842 8.661280 4.950845 8.566700 9.173337 0.000000 4.882495 4.828447 6.131354 5.022363 6.337530 2.681794 5.521792 5.421299 4.849683 5.937104 4.597960 6.294072 7.118303 3.975675 4.419808 3.021529 3.619154 2.776538 4.850404 5.185238 4.988667 2.154657 3.404252 1.083184 3.882216 2.150941 3.387188 7.275798 6.529872 7.244839 7.182153 8.039225 5.268381 3.044943 5.960382 4.040221 5.527274 5.139035 4.289705 0.000000 2.872569 6.774618 8.640621 8.276849 10.092835 4.521827 10.143851 10.079416 9.796237 9.722090 8.216963 10.544731 10.441733 7.181416 8.026357 5.826217 6.865280 5.637712 7.643767 9.968477 9.854827 3.390850 2.152719 3.881780 1.082728 3.408219 2.154327 11.546286 10.689095 10.142319 10.386156 11.503196 8.959354 5.100809 9.997217 7.043254 10.154477 9.926246 2.493407 4.964938 0.000000 2.870835 5.953411 7.717484 6.338768 8.236875 4.573064 7.625554 7.219050 6.641857 8.111915 6.843075 8.526705 9.337670 5.960610 6.853470 4.980102 6.047021 5.019160 6.389366 7.291189 6.595456 3.390073 3.878187 2.150382 3.407674 1.082716 2.154854 9.427098 8.884236 9.345779 9.516055 10.232740 7.734926 4.514261 7.752063 6.424455 7.746744 6.364378 4.961375 2.480491 4.300565 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;9;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.6303,.5354,-1.3441;.0639,-2.714,-1.3695;-2.0089,-3.0452,-.8911;-1.4235,-1.4238,-2.2448;-3.7267,-1.0078,-.9665;1.9056,-.0111,2.1643;-3.4865,1.8577,-.1825;-3.195,1.7291,-1.506;-2.2907,3.6227,-.6865;-3.5237,-.5792,.3764;-2.031,-.5128,.7708;-4.2075,.8082,.5288;-4.2566,-1.5887,1.2635;-.9533,-1.135,.101;-1.7146,.2113,1.9297;.3607,-.9542,.5486;-.4162,.3886,2.3841;.6276,-.1792,1.6687;-1.1011,-2.0643,-1.0913;-2.9332,2.9879,.2861;-2.4769,2.8107,-1.7597;2.9752,.1032,1.2878;4.1321,-.6023,1.6013;2.9262,.9474,.1798;5.2611,-.4679,.7964;4.0494,1.077,-.632;5.2042,.368,-.3138;-5.2109,.7243,.1092;-4.2935,1.121,1.5668;-3.8527,-2.5871,1.0867;-4.1339,-1.3438,2.32;-5.3219,-1.5939,1.018;-2.5094,.6659,2.5059;1.1819,-1.428,.0312;-3.4616,-.2846,-1.5601;-.2085,.9663,3.2768;-3.022,3.2996,1.315;-2.0828,3.016,-2.7434;4.1442,-1.2502,2.4695;2.0219,1.4977,-.0497;6.1666,-1.0133,1.0305;4.024,1.7295,-1.4957; 0.2896966 0.0942797 0.0880793 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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 692 RedAO= T EigKep= 1.07D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 3.80D-07 NBFU= 690 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= 706 705 705 706 706 MxSgAt= 42 MxSgA2= 42. 1 -1.32983615e+00 9.02533602e-01 2.38650255e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010908142 -0.004402316 0.009767914 -0.009390494 -0.014252027 0.002388210 0.014690899 -0.004702445 -0.004183895 0.003086597 0.006285515 0.015288472 0.006478104 -0.005372322 0.010551769 -0.003185080 0.001474130 -0.011902391 0.006368896 -0.000120537 -0.010393002 0.007130992 -0.011256034 0.013227922 -0.012049704 0.009647037 0.002849642 -0.001182533 0.002676671 -0.011253106 0.001264303 -0.000163122 0.000142468 0.007063339 0.002488415 -0.005132085 0.004277888 -0.002385801 -0.004038454 -0.001097495 0.000877250 -0.000699812 0.001328790 0.004226877 -0.003985586 -0.002712057 -0.004404588 0.001897347 -0.000738710 0.002508392 -0.003672428 0.006698398 0.002290946 0.002043137 -0.005234119 0.008506164 -0.009538626 0.000358915 0.007609463 -0.014951034 -0.007533996 0.000477209 0.015897326 -0.005045091 -0.003274531 0.005190189 -0.000856880 -0.001880303 -0.004334011 0.002523775 0.004157726 0.002141395 -0.003072417 -0.003673979 -0.002165589 0.000666799 0.002533479 0.004308351 0.005426091 0.002292158 -0.005024582 0.000195559 -0.001206473 0.001557306 -0.001212417 -0.000626262 -0.000472995 -0.001203409 -0.001673880 0.002045200 -0.001557512 0.000940319 -0.001023567 0.000888854 0.000975411 0.001871759 0.000681316 0.000181639 0.000404798 0.000146911 0.000313960 0.000194350 -0.001496512 0.000108116 0.001802239 -0.001633895 -0.000243004 -0.000271765 0.000113740 -0.000526840 -0.000297388 -0.000161162 -0.000145708 0.000638860 0.001288306 0.000404961 -0.000873097 0.001155751 -0.000063434 -0.001352729 -0.000905467 -0.000725520 0.000277687 -0.000657131 0.000123292 0.001079799 0.015897326 0.005350697 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.82390580061 -1769.82390830399 -0.000002503378 -1769.82390830595 -0.000000001960 -1769.82390833012 -0.000000024169 -1769.82390833093 -0.000000000813 -1769.82390833088 0.000000000051 -1769.82390833100 -0.000000000121 -1769.82390833134 -0.000000000337 -1769.82390833100 0.000000000337 -1769.82390833 9 1.763763689498e+03 -9.506046989891e+03 3.299438335007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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) PT404962.800S 2021-08-26T18:26:46.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl F F F O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.307351 -0.150911 -0.064610 -0.075783 -0.263279 0.005163 0.177933 -0.258515 -0.223768 0.156383 0.633433 -0.572451 -0.583558 -0.780918 -0.220515 0.785071 -0.486192 -0.908135 0.840018 -0.100586 -0.070861 -0.641979 -0.345008 0.303804 -0.606893 -0.643242 0.955875 0.223513 0.202641 0.185634 0.169088 0.170187 0.155365 0.185851 0.284645 0.163672 0.189682 0.175166 0.166475 0.195515 0.182938 0.181804 -0.00000 -101.55867 -24.71545 -24.71400 -24.71380 -19.17815 -19.12193 -14.41232 -14.35249 -14.31848 -10.43675 -10.25620 -10.25258 -10.25003 -10.24791 -10.24208 -10.23045 -10.22507 -10.21963 -10.20757 -10.19494 -10.19443 -10.19415 -10.19165 -10.19056 -10.18973 -10.18914 -10.16357 -9.47321 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1.42376 1.43063 1.44704 1.45277 1.46609 1.47079 1.47863 1.48340 1.49066 1.50015 1.50284 1.50725 1.51296 1.51931 1.52780 1.53277 1.53624 1.54136 1.54481 1.55125 1.56025 1.57305 1.57900 1.58491 1.59765 1.59779 1.60974 1.61475 1.61986 1.62857 1.63418 1.63769 1.65654 1.66283 1.66644 1.67104 1.67581 1.68068 1.68582 1.70382 1.71190 1.71829 1.72153 1.73019 1.73469 1.74671 1.75540 1.76536 1.76755 1.77427 1.77711 1.79254 1.79551 1.81881 1.83359 1.84034 1.84716 1.85747 1.85999 1.87114 1.88574 1.88932 1.90673 1.90983 1.92079 1.92577 1.93204 1.93733 1.94141 1.94631 1.95778 1.96024 1.96851 1.97497 1.98568 1.98768 1.99671 2.01808 2.02561 2.02940 2.03667 2.05520 2.05705 2.06663 2.07528 2.08387 2.08728 2.10196 2.11238 2.12080 2.12665 2.14248 2.16234 2.19003 2.19283 2.19363 2.21455 2.23321 2.23710 2.25815 2.26425 2.27364 2.28915 2.31044 2.32276 2.32883 2.32950 2.35625 2.35981 2.38284 2.39909 2.40839 2.41474 2.42236 2.43411 2.44534 2.45120 2.46780 2.47290 2.50332 2.52350 2.52970 2.53342 2.55542 2.57380 2.58395 2.59947 2.60538 2.61281 2.62148 2.62980 2.63543 2.64837 2.66289 2.67487 2.68499 2.69513 2.69716 2.70553 2.71205 2.72380 2.72849 2.74110 2.75562 2.76031 2.76908 2.77669 2.78255 2.79515 2.80799 2.81536 2.81737 2.82959 2.84018 2.84369 2.84550 2.86129 2.86838 2.88391 2.89935 2.90981 2.91429 2.92751 2.93056 2.93637 2.93938 2.95207 2.97097 2.97695 2.98672 3.01500 3.02233 3.03090 3.04266 3.07057 3.08574 3.09364 3.12664 3.13233 3.14014 3.16601 3.17312 3.17977 3.18870 3.19854 3.22314 3.23230 3.23999 3.26543 3.27369 3.33023 3.35608 3.37026 3.40360 3.44205 3.45986 3.49958 3.53637 3.55032 3.55778 3.56411 3.56906 3.61030 3.64631 3.68179 3.68799 3.71583 3.71789 3.74908 3.75668 3.76472 3.77360 3.78606 3.79261 3.80344 3.81191 3.82483 3.83031 3.84148 3.86402 3.90885 3.90976 3.91642 3.93601 3.94581 3.97846 3.98586 4.02693 4.10573 4.10593 4.11791 4.13871 4.14586 4.15187 4.16330 4.18459 4.19178 4.22044 4.23571 4.28599 4.35322 4.46731 4.65766 4.70278 4.81157 4.83277 4.85214 4.92865 4.94414 5.07776 5.14717 5.23677 5.42969 5.43796 5.48798 5.71077 5.88054 6.34773 6.38171 6.40855 6.42254 6.43091 6.47821 6.51168 6.74847 6.75700 9.77490 23.50438 23.54355 23.64092 23.76446 23.88381 23.89942 23.92943 23.94198 23.95272 23.96149 23.97931 23.98512 24.03461 24.04423 24.08875 24.09347 24.17208 24.17741 25.82832 26.12528 26.59551 35.47936 35.53688 35.67325 49.98151 50.00178 66.77067 66.79173 66.84710 215.76621 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl F F F O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.313258 -0.161026 -0.069162 -0.088642 -0.277458 -0.001134 0.180498 -0.282235 -0.227272 0.187671 0.662307 -0.582643 -0.553359 -0.614970 -0.259606 0.812640 -0.523324 -0.969788 0.720315 -0.100916 -0.059100 -0.614560 -0.331370 0.335918 -0.634693 -0.680289 0.949946 0.223414 0.204585 0.185558 0.169933 0.170804 0.160451 0.189370 0.288650 0.166875 0.191987 0.180329 0.170116 0.194724 0.186679 0.185521 -0.00000 -1.22759043e+00 7.87507250e-01 2.61617803e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1202 2.0016 6.6497 7.6132 -160.3235 -179.5785 -157.4983 -13.9700 -14.7182 -2.7244 5.4766 -13.7784 8.3018 -13.9700 -14.7182 -2.7244 -177.6358 -85.8609 -23.3766 21.8334 -13.5317 108.1367 -25.5410 15.9088 16.8996 -24.2316 -12087.9092 -3025.2247 -1738.6141 -344.2835 20.2944 123.3251 92.4460 -17.0164 40.1292 -2440.2819 -2238.0441 -683.8457 -25.4569 -67.9846 -53.1572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1769.8239083 3.148E-9 3.821E-6 -6.7855269,-0.7090649,7.4945918,13.3458337,-7.8632579,-4.4973793 C01 [X(C18H15Cl1F3N3O2)] 0.5750189 1.4988655 -2.5286931 0.000003165 -0.000002906 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;9;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.1706,-2.0078,1.7794;1.0733,-2.6546,.8937;3.0643,-2.1554,.2443;2.1097,-1.0371,1.8698;3.9659,.3364,.5359;-1.9773,-.3727,-2.0512;2.6604,2.9983,.23;2.5828,2.6079,1.5317;.9917,4.1368,1.0776;3.4769,.8288,-.7077;2.0194,.4032,-.9955;3.6154,2.3766,-.6805;4.4093,.2707,-1.7857;1.3072,-.6438,-.3682;1.343,1.105,-2.0043;-.0295,-.8927,-.7011;.0213,.8593,-2.3455;-.6731,-.1311,-1.6667;1.9015,-1.6001,.6514;1.7004,3.9033,-.0201;1.5677,3.3178,1.996;-2.9141,-.762,-1.1044;-3.7821,-1.7907,-1.4546;-3.0362,-.1033,.1179;-4.7891,-2.1737,-.5716;-4.0354,-.4894,1.0065;-4.9008,-1.5201,.651;4.6261,2.6071,-.341;3.4699,2.8275,-1.6594;4.3993,-.8199,-1.7445;4.091,.5859,-2.7809;5.4307,.618,-1.6091;1.8605,1.8836,-2.5486;-.5716,-1.6911,-.2162;3.5352,.8351,1.2512;-.473,1.4311,-3.1216;1.5591,4.353,-.9904;1.2405,3.2422,3.0218;-3.6666,-2.2848,-2.4117;-2.359,.7017,.3762;-5.4697,-2.974,-.8335;-4.1407,.0142,1.9592; Gaussian 16 GINC-DEPAZ07 PAULAPLA Optimization mefentrifluconazole CONF38 octanol EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;9;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.1706,-2.0078,1.7794;1.0733,-2.6546,.8937;3.0643,-2.1554,.2443;2.1097,-1.0371,1.8698;3.9659,.3364,.536;-1.9773,-.3727,-2.0512;2.6604,2.9983,.23;2.5828,2.6079,1.5317;.9917,4.1368,1.0776;3.4769,.8288,-.7077;2.0194,.4032,-.9955;3.6154,2.3766,-.6805;4.4093,.2707,-1.7857;1.3072,-.6438,-.3682;1.343,1.105,-2.0043;-.0295,-.8927,-.7011;.0213,.8593,-2.3455;-.6731,-.1311,-1.6667;1.9015,-1.6001,.6514;1.7004,3.9033,-.0201;1.5676,3.3178,1.996;-2.9141,-.762,-1.1044;-3.7821,-1.7907,-1.4546;-3.0362,-.1033,.1179;-4.7891,-2.1737,-.5716;-4.0354,-.4894,1.0065;-4.9008,-1.5201,.651;4.6261,2.6071,-.341;3.4699,2.8275,-1.6594;4.3993,-.8199,-1.7445;4.091,.5859,-2.7809;5.4307,.618,-1.6091;1.8605,1.8836,-2.5486;-.5716,-1.6911,-.2162;3.5352,.8351,1.2512;-.473,1.4311,-3.1216;1.5591,4.353,-.9904;1.2405,3.2422,3.0218;-3.6666,-2.2848,-2.4117;-2.359,.7017,.3762;-5.4697,-2.974,-.8335;-4.1407,.0142,1.9592; Optimization mefentrifluconazole CONF38 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 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/CONF38/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7673 1.3626 1.3514 1.3582 1.4242 0.9725 1.3809 1.3876 1.3612 1.4586 1.3428 1.3229 1.3274 1.3586 1.5454 1.5542 1.5307 1.4132 1.4027 1.0909 1.0875 1.0915 1.0914 1.0932 1.3999 1.5189 1.387 1.0818 1.388 1.08 1.387 1.0834 1.0787 1.0794 1.3908 1.3938 1.3931 1.0833 1.3919 1.0832 1.3908 1.0827 1.392 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.2342 119.7811 120.7976 109.3078 129.7242 103.0318 103.1016 113.0316 107.3615 106.2448 111.1954 110.0566 108.7367 126.6325 116.8017 116.5462 112.1533 108.8079 107.3132 107.3591 112.6535 108.4497 109.4007 111.049 109.8502 108.6858 108.6586 109.1515 120.4897 124.5581 114.9188 123.2163 119.4251 117.3573 120.7071 120.2577 119.0311 118.8949 121.1713 119.9317 122.3828 117.4841 120.0049 104.9805 104.7394 111.639 107.9816 113.152 113.6519 110.2556 122.8314 126.913 114.3007 121.9073 123.7917 117.1964 121.6606 121.0429 119.664 119.5597 120.7763 119.4508 120.3682 120.1809 119.0842 120.2856 120.6289 119.2544 120.1648 120.5788 119.2931 119.2066 121.5003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 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 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 -72.5638 50.4288 166.6376 37.4941 -146.6257 -136.7063 46.8954 -175.9709 -0.2737 54.0584 -64.5602 178.2876 -120.6593 120.7221 3.5699 0.5063 -179.4915 175.6997 -4.2982 -0.0422 -179.8542 -0.4958 179.502 0.335 -179.857 -17.532 164.1391 -138.371 43.3001 101.0755 -77.2534 -71.1637 48.3068 167.6315 52.9539 172.4244 -68.251 174.2827 -66.2468 53.0779 58.8657 178.8314 -60.3272 -63.8313 56.1344 176.9758 174.1452 -65.8891 54.9523 177.9983 -4.2148 -3.6691 174.1179 -178.1139 1.4705 3.3851 -177.0305 1.0153 -179.7251 -176.9752 2.2844 -168.2547 -50.0849 73.5446 9.6426 127.8124 -108.5581 -0.3298 179.145 -179.9223 -0.4475 177.9734 2.194 -1.2952 -177.0746 -178.5118 -2.5292 2.0067 177.9893 -176.5459 3.4517 -0.124 179.8736 176.8222 -3.2518 0.5614 -179.5125 -0.3479 -179.9282 179.6546 0.0742 -0.517 179.9936 179.5568 0.0674 -179.651 0.3897 -0.0721 179.9686 -179.9136 0.0458 -0.4263 179.5331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00023 0.00116 0.00294 0.00420 0.00686 0.00727 0.00898 0.01430 0.01522 0.01660 0.01725 0.01758 0.01766 0.01842 0.01924 0.02147 0.02206 0.02336 0.02381 0.02438 0.02472 0.02653 0.02664 0.02712 0.02863 0.02968 0.03016 0.03650 0.04329 0.04455 0.04514 0.04811 0.05144 0.05761 0.06267 0.07086 0.07313 0.07746 0.08201 0.10792 0.10922 0.11049 0.11325 0.11423 0.11583 0.11667 0.11755 0.12051 0.12319 0.12393 0.12471 0.13205 0.13998 0.14989 0.15390 0.16665 0.17395 0.17453 0.17503 0.17967 0.18361 0.18835 0.19270 0.19525 0.20127 0.21272 0.21739 0.21773 0.22153 0.22956 0.23970 0.24141 0.24344 0.24760 0.24963 0.25863 0.27728 0.27967 0.28679 0.29886 0.30616 0.30815 0.32501 0.33511 0.33825 0.33914 0.34057 0.34480 0.34884 0.35092 0.35634 0.35929 0.36131 0.36139 0.36162 0.36206 0.36600 0.36926 0.37085 0.37259 0.38329 0.40383 0.40701 0.40816 0.41231 0.43362 0.45542 0.45883 0.46502 0.46773 0.46899 0.47673 0.48460 0.48818 0.50900 0.51093 0.51581 0.53442 0.56442 0.84907 Angle between quadratic step and forces= 86.10 degrees. 1 2 0.00127914 0.00000077 0.00000030 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.33967 2.57501 2.55375 2.56669 2.69133 1.83780 2.60961 2.62223 2.57235 2.75626 2.53748 2.49986 2.50835 2.56737 2.92040 2.93705 2.89256 2.67050 2.65069 2.06144 2.05511 2.06255 2.06253 2.06585 2.64539 2.87035 2.62098 2.04431 2.62300 2.04100 2.62111 2.04729 2.03848 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2.55374 2.56665 2.69138 1.83781 2.60959 2.62226 2.57234 2.75627 2.53746 2.49987 2.50836 2.56737 2.92038 2.93702 2.89255 2.67047 2.65070 2.06145 2.05510 2.06255 2.06253 2.06585 2.64539 2.87035 2.62097 2.04431 2.62300 2.04100 2.62113 2.04729 2.03848 2.03970 2.62823 2.63393 2.63249 2.04717 2.63028 2.04692 2.62827 2.04606 2.63051 2.04604 1.88897 2.09053 2.10837 1.90779 2.26408 1.79824 1.79945 1.97271 1.87380 1.85433 1.94081 1.92085 1.89778 2.21007 2.03866 2.03411 1.95753 1.89907 1.87292 1.87374 1.96617 1.89280 1.90940 1.93813 1.91728 1.89693 1.89645 1.90506 2.10296 2.17394 2.00570 2.15052 2.08436 2.04828 2.10673 2.09888 2.07751 2.07512 2.11484 2.09319 2.13603 2.05045 2.09447 1.83225 1.82806 1.94844 1.88465 1.97488 1.98359 1.92433 2.14382 2.21504 1.99493 2.12768 2.16057 2.04551 2.12331 2.11262 2.08852 2.08672 2.10794 2.08481 2.10080 2.09758 2.07840 2.09938 2.10538 2.08137 2.09728 2.10450 2.08205 2.08054 2.12060 -1.26629 0.88039 2.90858 0.65343 -2.56007 -2.38496 0.81947 -3.07155 -0.00472 0.94293 -1.12737 3.11115 -2.10688 2.10600 0.06134 0.00878 -3.13273 3.06686 -0.07465 -0.00078 -3.13908 -0.00862 3.13288 0.00585 -3.13910 -0.30665 2.86419 -2.41569 0.75515 1.76342 -1.34893 -1.24205 0.84315 2.92572 0.92418 3.00937 -1.19124 3.04181 -1.15618 0.92639 1.02728 3.12106 -1.05305 -1.11412 0.97966 3.08874 3.03926 -1.15015 0.95893 3.10668 -0.07357 -0.06409 3.03885 -3.10867 0.02573 0.05915 -3.08963 0.01772 -3.13683 -3.08877 0.03986 -2.93622 -0.87378 1.28398 0.16865 2.23108 -1.89434 -0.00579 3.12667 -3.14033 -0.00787 3.10626 0.03833 -0.02253 -3.09046 -3.11564 -0.04417 0.03497 3.10644 -3.08134 0.06022 -0.00218 3.13938 3.08618 -0.05674 0.00982 -3.13309 -0.00607 -3.14034 3.13555 0.00128 -0.00903 3.14147 3.13388 0.00119 -3.13548 0.00682 -0.00124 3.14106 -3.14010 0.00079 -0.00745 3.13344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.006125 0.001279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.278493e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2673.0727286085 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0495722123 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.326452 0.000000 9.362791 2.152910 0.000000 8.337503 2.154841 2.191877 0.000000 10.478129 4.176340 2.665990 2.666722 0.000000 5.910226 4.815128 5.819350 5.702531 6.520563 0.000000 10.268806 5.908901 5.169586 4.390549 2.980555 6.170484 0.000000 9.898914 5.511830 4.957745 3.691134 2.839788 6.520361 1.361228 0.000000 9.462979 6.794405 6.677004 5.352251 4.856135 6.240173 2.190679 2.252773 0.000000 10.358897 4.525080 3.159505 3.463327 1.424193 5.744259 2.500524 2.996619 4.506244 0.000000 8.977150 3.716804 3.029144 3.208223 2.477663 4.205927 2.940587 3.400720 4.392437 1.545407 0.000000 11.001803 5.852665 4.658173 4.519348 2.401030 6.380847 1.458552 2.452227 3.615603 1.554221 2.557480 0.000000 11.394574 5.183209 3.437441 4.512353 2.364523 6.424410 3.815979 4.450194 5.901315 1.530679 2.520668 2.507379 0.000000 7.898755 2.385450 2.397387 2.409819 2.974412 3.700521 3.931150 3.976250 5.004419 2.644151 1.413168 3.814215 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6.047021 5.019160 6.389366 7.291189 6.595456 3.390073 3.878187 2.150382 3.407674 1.082716 2.154854 9.427098 8.884236 9.345779 9.516055 10.232740 7.734926 4.514261 7.752063 6.424455 7.746744 6.364378 4.961375 2.480491 4.300565 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;9;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.6303,.5354,-1.3441;.0639,-2.714,-1.3695;-2.0089,-3.0452,-.8911;-1.4235,-1.4238,-2.2448;-3.7267,-1.0078,-.9665;1.9056,-.0111,2.1643;-3.4865,1.8577,-.1825;-3.195,1.7291,-1.506;-2.2907,3.6227,-.6865;-3.5237,-.5792,.3764;-2.031,-.5128,.7708;-4.2075,.8082,.5288;-4.2566,-1.5887,1.2635;-.9533,-1.135,.101;-1.7146,.2113,1.9297;.3607,-.9542,.5486;-.4162,.3886,2.3841;.6276,-.1792,1.6687;-1.1011,-2.0643,-1.0913;-2.9332,2.9879,.2861;-2.4769,2.8107,-1.7597;2.9752,.1032,1.2878;4.1321,-.6023,1.6013;2.9262,.9474,.1798;5.2611,-.4679,.7964;4.0494,1.077,-.632;5.2042,.368,-.3138;-5.2109,.7243,.1092;-4.2935,1.121,1.5668;-3.8527,-2.5871,1.0867;-4.1339,-1.3438,2.32;-5.3219,-1.5939,1.018;-2.5094,.6659,2.5059;1.1819,-1.428,.0312;-3.4616,-.2846,-1.5601;-.2085,.9663,3.2768;-3.022,3.2996,1.315;-2.0828,3.016,-2.7434;4.1442,-1.2502,2.4695;2.0219,1.4977,-.0497;6.1666,-1.0133,1.0305;4.024,1.7295,-1.4957; 0.2896966 0.0942797 0.0880793 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= 692 RedAO= T EigKep= 1.07D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 3.80D-07 NBFU= 690 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= 706 705 705 706 706 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82390833117 -1769.82390833099 0.000000000176 -1769.82390833 2 1.763763689131e+03 -9.506046986245e+03 3.299438331728e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 13028 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 760000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.00D-14 1.00D-09 XBig12= 3.12D+02 6.43D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.00D-14 1.00D-09 XBig12= 5.51D+01 1.29D+00. 126 vectors produced by pass 2 Test12= 6.00D-14 1.00D-09 XBig12= 4.61D-01 4.45D-02. 126 vectors produced by pass 3 Test12= 6.00D-14 1.00D-09 XBig12= 1.86D-03 4.74D-03. 126 vectors produced by pass 4 Test12= 6.00D-14 1.00D-09 XBig12= 4.85D-06 2.10D-04. 123 vectors produced by pass 5 Test12= 6.00D-14 1.00D-09 XBig12= 9.69D-09 9.43D-06. 59 vectors produced by pass 6 Test12= 6.00D-14 1.00D-09 XBig12= 1.43D-11 2.57D-07. 4 vectors produced by pass 7 Test12= 6.00D-14 1.00D-09 XBig12= 1.70D-14 1.01D-08. 1 vectors produced by pass 8 Test12= 6.00D-14 1.00D-09 XBig12= 7.62D-17 1.32D-09. 1 vectors produced by pass 9 Test12= 6.00D-14 1.00D-09 XBig12= 7.61D-17 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 818 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 335.09 Bohr**3. 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1.88932 1.90673 1.90983 1.92079 1.92577 1.93204 1.93733 1.94141 1.94631 1.95778 1.96024 1.96851 1.97497 1.98568 1.98768 1.99671 2.01808 2.02561 2.02940 2.03667 2.05520 2.05705 2.06663 2.07528 2.08387 2.08728 2.10196 2.11238 2.12080 2.12665 2.14248 2.16234 2.19003 2.19283 2.19363 2.21455 2.23321 2.23710 2.25815 2.26425 2.27364 2.28915 2.31044 2.32276 2.32883 2.32950 2.35625 2.35981 2.38284 2.39909 2.40839 2.41474 2.42236 2.43411 2.44534 2.45120 2.46780 2.47290 2.50332 2.52350 2.52970 2.53342 2.55542 2.57380 2.58395 2.59947 2.60538 2.61281 2.62148 2.62980 2.63543 2.64837 2.66289 2.67487 2.68499 2.69513 2.69716 2.70553 2.71205 2.72380 2.72849 2.74110 2.75562 2.76031 2.76908 2.77669 2.78255 2.79515 2.80799 2.81536 2.81737 2.82959 2.84018 2.84369 2.84550 2.86129 2.86838 2.88391 2.89935 2.90981 2.91429 2.92751 2.93056 2.93637 2.93938 2.95207 2.97097 2.97695 2.98672 3.01500 3.02233 3.03090 3.04266 3.07057 3.08574 3.09364 3.12664 3.13233 3.14014 3.16601 3.17312 3.17977 3.18870 3.19854 3.22314 3.23230 3.23999 3.26543 3.27369 3.33023 3.35608 3.37026 3.40360 3.44205 3.45986 3.49958 3.53637 3.55032 3.55778 3.56411 3.56906 3.61030 3.64631 3.68179 3.68799 3.71583 3.71789 3.74908 3.75668 3.76472 3.77360 3.78606 3.79261 3.80344 3.81191 3.82483 3.83031 3.84148 3.86402 3.90885 3.90976 3.91642 3.93601 3.94581 3.97846 3.98586 4.02693 4.10573 4.10593 4.11791 4.13871 4.14586 4.15187 4.16330 4.18459 4.19178 4.22044 4.23571 4.28599 4.35322 4.46731 4.65766 4.70278 4.81157 4.83277 4.85214 4.92865 4.94414 5.07776 5.14717 5.23677 5.42969 5.43796 5.48798 5.71077 5.88054 6.34773 6.38171 6.40855 6.42254 6.43091 6.47821 6.51168 6.74847 6.75700 9.77490 23.50438 23.54355 23.64092 23.76446 23.88381 23.89942 23.92943 23.94198 23.95272 23.96149 23.97931 23.98512 24.03461 24.04423 24.08875 24.09347 24.17208 24.17741 25.82832 26.12528 26.59551 35.47936 35.53688 35.67325 49.98151 50.00178 66.77067 66.79173 66.84710 215.76621 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl F F F O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.313258 -0.161026 -0.069162 -0.088642 -0.277458 -0.001134 0.180498 -0.282235 -0.227272 0.187671 0.662307 -0.582643 -0.553359 -0.614971 -0.259606 0.812640 -0.523324 -0.969788 0.720315 -0.100916 -0.059100 -0.614560 -0.331370 0.335918 -0.634693 -0.680289 0.949946 0.223414 0.204585 0.185558 0.169933 0.170804 0.160451 0.189370 0.288650 0.166875 0.191987 0.180329 0.170116 0.194724 0.186679 0.185521 -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 26 27 Cl F F F O O N N N C C C C C C C C C C C C C C C C C C 0.313258 -0.161026 -0.069162 -0.088642 0.011191 -0.001134 0.180498 -0.282235 -0.227272 0.187671 0.662307 -0.154644 -0.027065 -0.614971 -0.099156 1.002010 -0.356449 -0.969788 0.720315 0.091072 0.121230 -0.614560 -0.161254 0.530641 -0.448014 -0.494768 0.949946 0.00000 -1.22759032e+00 7.87507414e-01 2.61617804e+00 4.04771925e+02 6.89357108e+00 2.82373572e+02 -2.77505008e+01 -3.55871117e+00 3.18126745e+02 -15.4814 -3.8462 -0.0022 -0.0012 -0.0009 4.3054 8.5322 15.9930 21.2948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.2850 14.4574 21.1782 35.4589 45.3934 55.2184 90.1836 97.3130 108.4484 131.3554 160.2019 173.3635 181.7220 205.8868 230.6069 245.6707 261.9341 267.1987 297.2151 310.0170 330.9111 345.0663 356.0490 370.5211 389.0536 416.3307 425.8025 433.7723 461.9921 479.6904 503.5181 506.5603 530.5749 569.6145 578.3562 584.3341 613.5365 631.9041 640.3389 658.2454 666.7776 686.5481 688.2999 706.3622 728.3014 744.0901 757.5913 776.2269 826.0030 832.2003 851.0990 863.2664 879.0539 887.1108 905.2821 915.0834 933.6923 947.4942 955.9969 962.3610 981.5855 990.8027 992.8620 1024.5616 1034.3508 1038.7006 1067.6626 1074.2591 1091.4216 1094.0350 1122.8273 1132.8883 1144.9976 1147.9032 1171.0502 1188.0329 1198.8924 1219.2947 1228.1775 1244.7530 1248.9595 1271.0633 1292.8569 1312.2487 1321.0208 1323.9270 1328.6231 1332.2001 1364.7364 1380.7958 1410.4406 1419.0828 1428.3461 1438.7733 1472.8946 1481.9630 1489.1926 1493.9070 1510.9770 1530.1912 1532.7985 1611.9271 1619.2079 1630.3824 1646.9976 3038.6649 3087.3048 3111.3635 3125.1014 3153.0112 3191.7249 3191.9961 3193.4857 3205.3784 3206.5553 3207.0374 3225.3801 3250.4013 3260.9930 3642.6249 8.0652 9.1676 8.1317 5.5518 6.5853 5.6541 9.5733 6.3119 8.9124 5.7158 6.3084 5.8157 6.4220 5.4676 4.3390 2.2425 1.9985 4.9637 8.5554 6.3276 5.6787 5.7436 6.8653 7.3858 4.5751 4.0290 3.0172 6.3015 3.2105 4.2896 4.3777 4.9370 4.5995 4.7986 5.0047 2.9718 1.2292 5.1866 6.8148 3.9535 5.7153 7.6092 3.4768 4.7118 4.1130 7.3451 4.7006 4.3573 1.2611 4.1051 1.5880 1.7900 1.5033 2.5432 1.4195 1.5809 5.8374 2.1690 6.2129 1.3704 1.3459 1.3485 1.8195 3.7665 4.2259 5.1871 7.9121 3.7439 2.9923 4.4948 2.5612 1.3119 2.1020 1.9377 1.5167 1.5975 1.9378 2.3687 1.7515 3.3163 3.2868 5.6645 2.6223 6.1688 1.4701 1.8850 3.3321 2.8164 1.6469 1.8374 1.2694 1.4828 3.0405 3.1674 1.1208 2.2352 1.1380 1.3133 2.2129 3.4689 2.3165 6.9271 6.2248 6.7753 5.6985 1.0357 1.0644 1.1020 1.1037 1.1036 1.0898 1.0895 1.0898 1.0957 1.0963 1.0938 1.0912 1.0972 1.1008 1.0671 0.0005 0.0011 0.0021 0.0041 0.0080 0.0102 0.0459 0.0352 0.0618 0.0581 0.0954 0.1030 0.1250 0.1366 0.1360 0.0797 0.0808 0.2088 0.4453 0.3583 0.3664 0.4029 0.5128 0.5974 0.4080 0.4115 0.3223 0.6986 0.4037 0.5816 0.6539 0.7464 0.7629 0.9173 0.9863 0.5979 0.2726 1.2202 1.6464 1.0093 1.4971 2.1132 0.9705 1.3851 1.2854 2.3961 1.5896 1.5469 0.5069 1.6750 0.6777 0.7860 0.6844 1.1792 0.6854 0.7800 2.9983 1.1473 3.3455 0.7478 0.7640 0.7800 1.0568 2.3295 2.6638 3.2973 5.3139 2.5456 2.1001 3.1698 1.9025 0.9921 1.6237 1.5044 1.2255 1.3285 1.6410 2.0748 1.5566 3.0274 3.0208 5.3919 2.5825 6.2587 1.5115 1.9467 3.4656 2.9450 1.8073 2.0640 1.4878 1.7593 3.6548 3.8631 1.4326 2.8923 1.4870 1.7269 2.9766 4.7855 3.2066 10.6045 9.6157 10.6110 9.1074 5.6342 5.9772 6.2856 6.3509 6.4640 6.5411 6.5404 6.5481 6.6326 6.6416 6.6280 6.6882 6.8297 6.8968 8.3420 0.2837 0.6783 0.0689 0.1409 0.6760 1.0130 0.3004 1.2187 1.2428 0.9050 0.3326 2.8700 6.2011 0.5409 8.5372 1.1800 1.9519 1.2255 3.5328 0.2375 9.4170 1.4510 3.4038 10.7864 0.9132 2.2329 0.3268 2.2433 2.8353 11.4489 12.4390 14.7003 25.2620 28.1794 27.3137 13.4555 245.7806 53.4524 1.2643 18.7302 11.1424 29.9291 50.5294 10.3747 9.1760 9.3938 4.0810 2.5692 0.3494 2.2297 98.7023 30.6236 27.1800 5.5948 8.8719 55.8340 163.4531 26.7386 13.1563 5.2421 0.3024 4.5458 3.1090 61.2998 37.0200 283.5142 318.2683 97.3187 43.8869 137.1541 165.6280 16.4682 55.2771 26.5590 22.5887 20.2741 89.5739 67.9629 19.0697 562.0866 148.7050 544.8427 63.3569 16.4175 2.4168 118.8229 59.7414 12.8563 24.3356 92.2457 20.7752 71.8363 11.0036 33.8067 2.4079 29.9618 6.0601 60.3583 327.5561 146.1372 55.8820 42.0178 23.1855 5.8071 54.2659 26.0934 20.4974 32.7666 17.8808 6.9332 5.1141 4.4316 0.1172 0.0788 0.1899 4.0398 5.5076 0.4460 5.5784 360.7920 -0.02 0.19 0.03 -0.07 0.04 -0.09 -0.05 0.00 -0.02 -0.12 0.05 0.01 -0.08 -0.01 0.09 0.01 -0.16 0.01 0.09 0.00 -0.05 -0.02 -0.05 -0.07 0.26 -0.14 -0.17 -0.03 0.04 0.07 -0.02 -0.01 0.04 0.05 0.08 0.02 -0.06 0.11 0.13 -0.04 -0.02 0.01 0.01 -0.05 0.05 -0.03 -0.07 0.00 0.02 -0.09 0.04 0.00 -0.10 0.02 -0.07 0.02 -0.02 0.26 -0.05 -0.11 0.08 -0.14 -0.14 -0.00 -0.08 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Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 0 0 0 0 0 382.65970959999976 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/C #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 mefentrifluconazole CONF38 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 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2673.0727286085 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0495722123 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.326452 0.000000 9.362791 2.152910 0.000000 8.337503 2.154841 2.191877 0.000000 10.478129 4.176340 2.665990 2.666722 0.000000 5.910226 4.815128 5.819350 5.702531 6.520563 0.000000 10.268806 5.908901 5.169586 4.390549 2.980555 6.170484 0.000000 9.898914 5.511830 4.957745 3.691134 2.839788 6.520361 1.361228 0.000000 9.462979 6.794405 6.677004 5.352251 4.856135 6.240173 2.190679 2.252773 0.000000 10.358897 4.525080 3.159505 3.463327 1.424193 5.744259 2.500524 2.996619 4.506244 0.000000 8.977150 3.716804 3.029144 3.208223 2.477663 4.205927 2.940587 3.400720 4.392437 1.545407 0.000000 11.001803 5.852665 4.658173 4.519348 2.401030 6.380847 1.458552 2.452227 3.615603 1.554221 2.557480 0.000000 11.394574 5.183209 3.437441 4.512353 2.364523 6.424410 3.815979 4.450194 5.901315 1.530679 2.520668 2.507379 0.000000 7.898755 2.385450 2.397387 2.409819 2.974412 3.700521 3.931150 3.976250 5.004419 2.644151 1.413168 3.814215 3.531114 0.000000 8.969984 4.754521 4.318441 4.492753 3.731351 3.634572 3.211250 4.037236 4.337507 2.512104 1.402683 2.921163 3.185247 2.395069 0.000000 6.716358 2.619908 3.472739 3.347661 4.359453 2.426278 4.821068 4.905548 5.431686 3.906247 2.442167 4.896361 4.715194 1.399878 2.751884 0.000000 7.973384 4.893510 5.005510 5.072094 4.912819 2.366183 4.262945 4.964992 4.837488 3.824143 2.454108 4.241653 4.462541 2.796880 1.386963 2.403336 0.000000 6.754251 3.996720 4.660273 4.590398 5.156645 1.380948 4.950005 5.322858 5.340211 4.366201 2.825880 5.064820 5.099686 2.422964 2.388864 1.388032 1.387033 0.000000 8.160755 1.362637 1.351387 1.358233 2.832869 4.884200 4.679585 4.352742 5.824170 3.198210 2.596023 4.530476 3.965877 1.518923 3.831665 2.461413 4.308684 3.763004 0.000000 10.006672 6.650951 6.216008 5.305391 4.261966 5.994574 1.342777 2.205608 1.327362 3.616779 3.647427 2.536486 4.863267 4.577368 3.449005 5.143806 4.182423 4.961995 5.547851 0.000000 9.396294 6.093418 5.938456 4.390348 4.095388 6.524257 2.101196 1.322870 1.358595 4.141312 4.200954 3.498919 5.626852 4.620805 4.577092 5.249228 5.223389 5.507391 5.109315 2.103623 0.000000 4.524744 4.844956 6.285034 5.844645 7.157634 1.387626 6.855267 6.965680 6.634344 6.597921 5.070368 7.257008 7.427159 4.286637 4.734796 2.915548 3.575665 2.395009 5.193764 6.650895 6.807580 0.000000 4.026269 5.462159 7.063411 6.806786 8.277582 2.371490 8.202280 8.293205 8.021013 7.753212 6.219402 8.525724 8.453265 5.328822 5.912167 3.931368 4.720383 3.530561 6.064207 8.033530 8.162307 1.390808 0.000000 4.026473 4.898826 6.437595 5.515509 7.028320 2.428702 6.487145 6.397040 5.926511 6.631016 5.201415 7.143545 7.694063 4.403771 5.014082 3.214633 4.042647 2.961322 5.187045 6.205450 6.035443 1.393817 2.424129 0.000000 2.731834 6.061873 7.895715 7.405809 9.174884 3.652313 9.104240 9.035089 8.715534 8.795509 7.292203 9.557873 9.594823 6.288665 7.099704 4.930682 5.957040 4.723674 6.825654 8.907797 8.783962 2.406804 1.393054 2.799062 0.000000 2.731622 5.549767 7.332319 6.229591 8.057632 3.687717 7.589552 7.325999 6.832236 7.817400 6.439407 8.342370 8.926835 5.518841 6.366738 4.373362 5.432535 4.310427 6.050381 7.297309 6.846086 2.405789 2.795488 1.391888 2.428014 0.000000 1.767275 6.085720 8.000768 7.132050 9.059781 4.143171 8.818484 8.591921 8.179571 8.806269 7.368853 9.459574 9.788963 6.351896 7.275170 5.094293 6.234472 5.017469 6.802819 8.569802 8.188791 2.757474 2.399710 2.401814 1.390826 1.392005 0.000000 11.931584 6.467793 5.046111 4.949735 2.522013 7.443693 2.084055 2.771685 4.190645 2.148791 3.475677 1.090867 2.755513 4.645873 3.975127 5.835518 5.317593 6.110399 5.109609 3.216044 3.914202 8.293845 9.553961 8.140472 10.562004 9.296604 10.429814 0.000000 11.320130 6.505045 5.349587 5.407442 3.357200 6.329822 2.062560 3.319369 3.917529 2.213665 2.902038 1.087516 2.726843 4.288884 2.758583 5.196576 4.029556 5.090980 5.234765 2.641143 4.149803 7.344914 8.600064 7.353738 9.716341 8.627843 9.711322 1.767362 0.000000 11.204969 4.624742 2.742430 4.283983 2.593338 6.399585 4.636961 5.077753 6.644185 2.155030 2.778680 3.459020 1.091457 3.389124 3.621227 4.550617 4.727320 5.119560 3.547907 5.706705 6.255447 7.341548 8.243834 7.698553 9.361377 8.878174 9.629176 3.710206 3.764937 0.000000 11.524929 5.754175 4.209655 5.309348 3.328609 6.186685 4.114811 4.996201 6.091182 2.175845 2.740914 2.800855 1.091442 3.883685 2.902337 4.846686 4.101984 4.944914 4.620952 4.933732 6.053883 7.327907 8.330195 7.724901 9.557876 9.029943 9.852237 3.213211 2.582273 1.773649 0.000000 12.368026 5.996773 4.089860 5.086407 2.612705 7.487027 4.089404 4.683553 6.269425 2.162054 3.472747 2.692749 1.093202 4.487264 4.135524 5.737686 5.464631 6.149922 4.741832 5.218582 5.933768 8.473191 9.523725 8.671281 10.644986 9.883148 10.789872 2.492394 2.954538 1.774778 1.780229 0.000000 9.918340 5.750158 5.055976 5.302347 4.042392 4.479587 3.098876 4.206604 4.356810 2.667216 2.151463 2.610112 3.111236 3.383506 1.081803 3.833169 2.114939 3.354978 4.730473 3.240131 4.774581 5.646355 6.821715 5.919071 8.036656 7.282351 8.218215 3.611900 2.066885 3.794849 2.590874 3.902676 0.000000 5.952436 2.205823 3.694212 3.459514 5.026505 2.661132 5.712750 5.611335 6.171116 4.793967 3.421538 5.856016 5.578679 2.156355 3.831629 1.080050 3.374952 2.132643 2.622436 6.041405 5.878752 2.672006 3.442500 2.950734 4.259918 3.864889 4.418555 6.745835 6.231754 5.272981 5.788143 6.580294 4.912636 0.000000 10.127439 4.285729 3.190501 2.433126 0.972524 6.538536 2.547102 2.031927 4.171401 1.959823 2.744466 2.472657 3.210219 3.126319 3.934075 4.416417 5.028350 5.211343 2.993161 3.794290 3.254213 7.049354 8.231610 6.734117 9.037192 7.689574 8.779232 2.620080 3.527790 3.529889 4.077897 3.438255 4.282843 5.039966 0.000000 8.264870 5.933521 6.058465 6.138125 5.854939 2.581108 4.848444 5.690011 5.205777 4.668132 3.433504 4.854715 5.193122 3.880184 2.157052 3.384592 1.083380 2.144097 5.390902 4.522737 5.823584 3.851919 4.910044 4.406626 6.174607 5.781068 6.522897 5.925899 4.431144 5.541032 4.654067 6.148440 2.445094 4.266103 5.961796 0.000000 10.386508 7.272720 6.793371 6.126753 4.924983 5.996895 2.130099 3.233299 2.155334 4.022146 3.976490 2.868872 5.041989 5.041692 3.409462 5.488611 4.050504 5.054388 6.184786 1.078718 3.160744 6.795934 8.154022 6.496385 9.114414 7.663895 8.883607 3.588452 2.534969 5.949348 4.879255 5.415077 2.935479 6.455276 4.615788 4.148364 0.000000 9.166801 6.271279 6.338388 4.516051 4.695829 7.011127 3.141643 2.103423 2.154524 4.973438 4.980451 4.482853 6.479454 5.157250 5.462593 5.707060 5.997650 6.084612 5.431660 3.146748 1.079364 7.093577 8.402008 6.157467 8.865660 6.769140 8.125006 4.813970 5.201518 7.014008 6.989462 6.774225 5.767144 6.172949 3.767587 6.630046 4.175315 0.000000 4.889989 5.790414 7.237119 7.297518 8.591579 2.576854 8.655671 8.862533 8.666777 7.976718 6.446845 8.817797 8.493704 5.622076 6.062437 4.253512 4.846736 3.762265 6.391826 8.533358 8.843938 2.143478 1.083314 3.399326 2.158370 3.878665 3.389486 9.848243 8.810900 8.224932 8.279941 9.582902 6.924104 3.840842 8.661280 4.950845 8.566700 9.173337 0.000000 4.882495 4.828447 6.131354 5.022363 6.337530 2.681794 5.521792 5.421299 4.849683 5.937104 4.597960 6.294072 7.118303 3.975675 4.419808 3.021529 3.619154 2.776538 4.850404 5.185238 4.988667 2.154657 3.404252 1.083184 3.882216 2.150941 3.387188 7.275798 6.529872 7.244839 7.182153 8.039225 5.268381 3.044943 5.960382 4.040221 5.527274 5.139035 4.289705 0.000000 2.872569 6.774618 8.640621 8.276849 10.092835 4.521827 10.143851 10.079416 9.796237 9.722090 8.216963 10.544731 10.441733 7.181416 8.026357 5.826217 6.865280 5.637712 7.643767 9.968477 9.854827 3.390850 2.152719 3.881780 1.082728 3.408219 2.154327 11.546286 10.689095 10.142319 10.386156 11.503196 8.959354 5.100809 9.997217 7.043254 10.154477 9.926246 2.493407 4.964938 0.000000 2.870835 5.953411 7.717484 6.338768 8.236875 4.573064 7.625554 7.219050 6.641857 8.111915 6.843075 8.526705 9.337670 5.960610 6.853470 4.980102 6.047021 5.019160 6.389366 7.291189 6.595456 3.390073 3.878187 2.150382 3.407674 1.082716 2.154854 9.427098 8.884236 9.345779 9.516055 10.232740 7.734926 4.514261 7.752063 6.424455 7.746744 6.364378 4.961375 2.480491 4.300565 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 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0.2896966 0.0942797 0.0880793 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= 692 RedAO= T EigKep= 1.07D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 3.80D-07 NBFU= 690 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= 712 708 712 712 712 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82390833103 -1769.82390833093 0.000000000096 -1769.82390833 2 1.763763689265e+03 -9.506046986730e+03 3.299438332079e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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. PT1911S 2021-08-26T20:11:05.000 -101.55867 -24.71545 -24.71400 -24.71380 -19.17815 -19.12193 -14.41232 -14.35249 -14.31848 -10.43675 -10.25620 -10.25258 -10.25003 -10.24791 -10.24208 -10.23045 -10.22507 -10.21963 -10.20757 -10.19494 -10.19443 -10.19415 -10.19165 -10.19056 -10.18973 -10.18914 -10.16357 -9.47321 -7.23768 -7.22811 -7.22781 -1.32091 -1.23310 -1.23016 -1.09629 -1.09608 -1.03562 -0.91854 -0.90030 -0.88724 -0.85803 -0.84664 -0.80325 -0.79909 -0.77141 -0.76067 -0.73646 -0.72143 -0.71214 -0.65708 -0.64688 -0.64174 -0.63621 -0.61684 -0.61073 -0.60225 -0.59946 -0.59228 -0.57776 -0.55062 -0.54021 -0.53174 -0.50889 -0.50209 -0.49661 -0.49263 -0.48564 -0.47985 -0.47408 -0.46556 -0.46087 -0.45184 -0.44540 -0.44201 -0.43607 -0.43319 -0.43213 -0.42695 -0.41990 -0.41776 -0.41556 -0.41052 -0.40838 -0.39646 -0.39246 -0.39019 -0.37953 -0.37481 -0.37012 -0.36295 -0.35235 -0.33280 -0.32708 -0.32265 -0.30737 -0.30009 -0.29119 -0.28411 -0.27767 -0.27437 -0.26271 -0.23595 -0.04646 -0.03559 -0.02680 -0.01952 -0.01607 0.00056 0.00676 0.00949 0.01867 0.02069 0.02236 0.02759 0.03328 0.03390 0.04068 0.04253 0.04584 0.05053 0.05183 0.05691 0.05782 0.06279 0.06572 0.06847 0.06963 0.07223 0.07903 0.08303 0.08437 0.08854 0.09106 0.09414 0.09584 0.09882 0.10526 0.10777 0.11192 0.11286 0.11507 0.11627 0.11993 0.12419 0.12926 0.13001 0.13277 0.13737 0.13911 0.14278 0.14703 0.14740 0.15036 0.15069 0.15460 0.15740 0.16066 0.16272 0.16700 0.16965 0.17222 0.17441 0.17938 0.18162 0.18503 0.18520 0.18712 0.19065 0.19076 0.19402 0.19686 0.19880 0.20346 0.20441 0.20618 0.20882 0.21112 0.21384 0.21774 0.21826 0.21932 0.22232 0.22336 0.22909 0.23230 0.23487 0.23593 0.23811 0.24030 0.24209 0.24422 0.24809 0.25189 0.25365 0.25681 0.25767 0.25887 0.26243 0.26747 0.27186 0.27476 0.27630 0.27791 0.28181 0.28328 0.28487 0.28827 0.29059 0.29354 0.29602 0.30209 0.30918 0.31246 0.31393 0.31700 0.32069 0.32401 0.32586 0.33084 0.33279 0.33408 0.33814 0.33987 0.34500 0.34888 0.35138 0.35333 0.35998 0.36502 0.36598 0.37121 0.37437 0.37879 0.38360 0.38933 0.39248 0.39513 0.39949 0.40475 0.41617 0.41818 0.41912 0.42236 0.43281 0.43567 0.43912 0.44367 0.44981 0.45546 0.45653 0.46023 0.46232 0.46395 0.47026 0.47850 0.48749 0.49569 0.49755 0.50956 0.51520 0.52221 0.52476 0.52952 0.53495 0.53831 0.55014 0.56249 0.57097 0.57164 0.58003 0.58434 0.58814 0.59133 0.59472 0.60030 0.60855 0.61112 0.61531 0.62177 0.62648 0.62696 0.63402 0.63972 0.64635 0.65134 0.65559 0.65763 0.66714 0.67123 0.67452 0.67550 0.68782 0.69004 0.70061 0.70259 0.70601 0.71025 0.71461 0.72031 0.72103 0.73093 0.73390 0.73481 0.74137 0.74506 0.74833 0.75300 0.76046 0.76161 0.76526 0.77299 0.78175 0.78795 0.79005 0.79742 0.80515 0.80786 0.82724 0.83714 0.84448 0.84515 0.85230 0.85410 0.85933 0.86113 0.86407 0.87155 0.87484 0.87984 0.88439 0.88837 0.90062 0.90552 0.91608 0.92434 0.92878 0.93347 0.93945 0.94363 0.95025 0.95736 0.96467 0.96946 0.97946 0.98382 0.98845 0.99997 1.00420 1.01268 1.02037 1.02591 1.03193 1.03738 1.04681 1.05552 1.05880 1.06765 1.07874 1.09095 1.09126 1.09246 1.10071 1.11059 1.11539 1.12963 1.13292 1.14204 1.14742 1.16021 1.16912 1.18274 1.19864 1.20601 1.20901 1.21507 1.23590 1.26016 1.26847 1.28574 1.28907 1.29510 1.30304 1.30826 1.31116 1.33236 1.33446 1.34503 1.36129 1.36324 1.37319 1.39023 1.40632 1.41603 1.42376 1.43063 1.44704 1.45277 1.46609 1.47079 1.47863 1.48340 1.49066 1.50015 1.50284 1.50725 1.51296 1.51931 1.52780 1.53277 1.53624 1.54136 1.54481 1.55125 1.56025 1.57305 1.57900 1.58491 1.59765 1.59779 1.60974 1.61475 1.61986 1.62857 1.63418 1.63769 1.65654 1.66283 1.66644 1.67104 1.67581 1.68068 1.68582 1.70382 1.71190 1.71829 1.72153 1.73019 1.73469 1.74671 1.75540 1.76536 1.76755 1.77427 1.77711 1.79254 1.79551 1.81881 1.83359 1.84034 1.84716 1.85747 1.85999 1.87114 1.88574 1.88932 1.90673 1.90983 1.92079 1.92577 1.93204 1.93733 1.94141 1.94631 1.95778 1.96024 1.96851 1.97497 1.98568 1.98768 1.99671 2.01808 2.02561 2.02940 2.03667 2.05520 2.05705 2.06663 2.07528 2.08387 2.08728 2.10196 2.11238 2.12080 2.12665 2.14248 2.16234 2.19003 2.19283 2.19363 2.21455 2.23321 2.23710 2.25815 2.26425 2.27364 2.28915 2.31044 2.32276 2.32883 2.32950 2.35625 2.35981 2.38284 2.39909 2.40839 2.41474 2.42236 2.43411 2.44534 2.45120 2.46780 2.47290 2.50332 2.52350 2.52970 2.53342 2.55542 2.57380 2.58395 2.59947 2.60538 2.61281 2.62148 2.62980 2.63543 2.64837 2.66289 2.67487 2.68499 2.69513 2.69716 2.70553 2.71205 2.72380 2.72849 2.74110 2.75562 2.76031 2.76908 2.77669 2.78255 2.79515 2.80799 2.81536 2.81737 2.82959 2.84018 2.84369 2.84550 2.86129 2.86838 2.88391 2.89935 2.90981 2.91429 2.92751 2.93056 2.93637 2.93938 2.95207 2.97097 2.97695 2.98672 3.01500 3.02233 3.03090 3.04266 3.07057 3.08574 3.09364 3.12664 3.13233 3.14014 3.16601 3.17312 3.17977 3.18870 3.19854 3.22314 3.23230 3.23999 3.26543 3.27369 3.33023 3.35608 3.37026 3.40360 3.44205 3.45986 3.49958 3.53637 3.55032 3.55778 3.56411 3.56906 3.61030 3.64631 3.68179 3.68799 3.71583 3.71789 3.74908 3.75668 3.76472 3.77360 3.78606 3.79261 3.80344 3.81191 3.82483 3.83031 3.84148 3.86402 3.90885 3.90976 3.91642 3.93601 3.94581 3.97846 3.98586 4.02693 4.10573 4.10593 4.11791 4.13871 4.14586 4.15187 4.16330 4.18459 4.19178 4.22044 4.23571 4.28599 4.35322 4.46731 4.65766 4.70278 4.81157 4.83277 4.85214 4.92865 4.94414 5.07776 5.14717 5.23677 5.42969 5.43796 5.48798 5.71077 5.88054 6.34773 6.38171 6.40855 6.42254 6.43091 6.47821 6.51168 6.74847 6.75700 9.77490 23.50438 23.54355 23.64092 23.76446 23.88381 23.89942 23.92943 23.94198 23.95272 23.96149 23.97931 23.98512 24.03461 24.04423 24.08875 24.09347 24.17208 24.17741 25.82832 26.12528 26.59551 35.47936 35.53688 35.67325 49.98151 50.00178 66.77067 66.79173 66.84710 215.76621 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl F F F O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.313258 -0.161026 -0.069162 -0.088642 -0.277458 -0.001134 0.180498 -0.282235 -0.227272 0.187671 0.662307 -0.582643 -0.553359 -0.614970 -0.259606 0.812640 -0.523324 -0.969788 0.720315 -0.100916 -0.059100 -0.614560 -0.331370 0.335918 -0.634693 -0.680289 0.949946 0.223414 0.204585 0.185558 0.169933 0.170804 0.160451 0.189370 0.288650 0.166875 0.191987 0.180329 0.170116 0.194724 0.186679 0.185521 -0.00000 -3.1202 2.0016 6.6497 7.6132 -160.3235 -179.5785 -157.4983 -13.9700 -14.7182 -2.7244 5.4766 -13.7784 8.3018 -13.9700 -14.7182 -2.7244 -177.6358 -85.8609 -23.3766 21.8334 -13.5317 108.1367 -25.5410 15.9088 16.8996 -24.2316 -12087.9092 -3025.2247 -1738.6141 -344.2834 20.2944 123.3251 92.4460 -17.0164 40.1292 -2440.2819 -2238.0441 -683.8457 -25.4569 -67.9846 -53.1572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 PAULAPLA 2021-08-26T00:00:00.000 0 Wavefunction mefentrifluconazole CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8239083 RMSD=4.029e-10 Dipole=0.5750187,1.4988656,-2.5286931 Quadrupole=-6.7855267,-0.7090643,7.494591,13.3458333,-7.8632586,-4.4973793 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.1706202936 -2.0078168056 1.7793541665 0 1.0732826919 -2.6546208514 0.8936819653 0 3.0642907154 -2.1554421439 0.2442738342 0 2.1096865506 -1.0370961471 1.8698070633 0 3.9659268968 0.336441003 0.5359496508 0 -1.9772809205 -0.3726584317 -2.0511722001 0 2.6603688077 2.9983200795 0.2299636146 0 2.5827715583 2.6079486102 1.5317049884 0 0.9917276894 4.1368033385 1.0776457574 0 3.4768968997 0.8288390898 -0.7077218308 0 2.0193870506 0.403240753 -0.9954980178 0 3.615366743 2.3766394893 -0.6804565383 0 4.4093201683 0.2706887725 -1.7856980316 0 1.3072082301 -0.6438110155 -0.3681792639 0 1.3430489396 1.1049505599 -2.0043034974 0 -0.0295165357 -0.892726416 -0.7011468899 0 0.0213311657 0.8593164268 -2.3454663623 0 -0.6731227331 -0.1310680442 -1.6666936761 0 1.9015143545 -1.6000554265 0.6513913734 0 1.7004436904 3.9033335635 -0.0201264787 0 1.5676504256 3.3178352236 1.9960048995 0 -2.9140791308 -0.7619549099 -1.1044070804 0 -3.7820619976 -1.7906992262 -1.4546048878 0 -3.0361536941 -0.1033114506 0.1178911036 0 -4.7891386106 -2.1736768635 -0.5715851152 0 -4.0354435075 -0.4894192953 1.0065372554 0 -4.9008349301 -1.5201477796 0.651043546 0 4.6261333237 2.6070547506 -0.3409701737 0 3.4699335076 2.8274964143 -1.6593685745 0 4.399282688 -0.8199433183 -1.7444846215 0 4.0909631961 0.5859491734 -2.7809389476 0 5.4307422189 0.6179721668 -1.6091111641 0 1.8605211565 1.8835576798 -2.548629512 0 -0.5715895048 -1.6911292129 -0.2161542538 0 3.5352390721 0.8351363766 1.2512221439 0 -0.4730282182 1.4310909151 -3.1216076137 0 1.5590649214 4.3529939727 -0.9904102098 0 1.2404682626 3.2421674526 3.0217981952 0 -3.6665963486 -2.2848283643 -2.4117220708 0 -2.3590478887 0.7017429747 0.3761588671 0 -5.4696847321 -2.974041239 -0.8334518338 0 -4.1406532296 0.0142082325 1.959198521 Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;9;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.1706,-2.0078,1.7794;1.0733,-2.6546,.8937;3.0643,-2.1554,.2443;2.1097,-1.0371,1.8698;3.9659,.3364,.536;-1.9773,-.3727,-2.0512;2.6604,2.9983,.23;2.5828,2.6079,1.5317;.9917,4.1368,1.0776;3.4769,.8288,-.7077;2.0194,.4032,-.9955;3.6154,2.3766,-.6805;4.4093,.2707,-1.7857;1.3072,-.6438,-.3682;1.343,1.105,-2.0043;-.0295,-.8927,-.7011;.0213,.8593,-2.3455;-.6731,-.1311,-1.6667;1.9015,-1.6001,.6514;1.7004,3.9033,-.0201;1.5676,3.3178,1.996;-2.9141,-.762,-1.1044;-3.7821,-1.7907,-1.4546;-3.0362,-.1033,.1179;-4.7891,-2.1737,-.5716;-4.0354,-.4894,1.0065;-4.9008,-1.5201,.651;4.6261,2.6071,-.341;3.4699,2.8275,-1.6594;4.3993,-.8199,-1.7445;4.091,.5859,-2.7809;5.4307,.618,-1.6091;1.8605,1.8836,-2.5486;-.5716,-1.6911,-.2162;3.5352,.8351,1.2512;-.473,1.4311,-3.1216;1.5591,4.353,-.9904;1.2405,3.2422,3.0218;-3.6666,-2.2848,-2.4117;-2.359,.7017,.3762;-5.4697,-2.974,-.8335;-4.1407,.0142,1.9592; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/C #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 mefentrifluconazole CONF38 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 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2673.0727286085 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0495722123 PCM SMD-Coulomb. 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0.2896966 0.0942797 0.0880793 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= 692 RedAO= T EigKep= 1.07D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 3.80D-07 NBFU= 690 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= 712 708 712 712 712 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82390833103 -1769.82390833094 0.000000000098 -1769.82390833 2 1.763763689265e+03 -9.506046986729e+03 3.299438332079e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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 4.4756 277.02 0.1027 0.000 100 104 -0.10925 102 103 0.67442 102 104 0.11462 -1769.65943269 2 Singlet-A 4.8087 257.83 0.2886 0.000 102 103 -0.12660 102 104 0.67291 102 105 -0.10549 3 Singlet-A 4.9354 251.21 0.0623 0.000 99 104 -0.14372 100 106 -0.13834 101 103 -0.15018 101 104 -0.10213 102 104 0.12213 102 105 0.61866 4 Singlet-A 5.1998 238.44 0.0365 0.000 98 104 -0.11027 100 104 0.10179 101 103 0.62122 102 105 0.21426 5 Singlet-A 5.3096 233.51 0.0131 0.000 101 104 0.28793 102 106 0.62196 6 Singlet-A 5.4588 227.13 0.0017 0.000 101 107 -0.13052 102 107 0.67958 7 Singlet-A 5.5668 222.72 0.0198 0.000 99 106 0.10636 100 103 -0.23993 100 104 0.24070 100 105 0.10962 101 104 -0.22407 101 105 0.47940 102 105 -0.10160 102 106 0.12752 8 Singlet-A 5.5990 221.44 0.0046 0.000 97 103 0.11913 98 103 0.17924 99 103 0.45755 100 103 0.31048 101 103 0.12813 101 104 -0.30427 9 Singlet-A 5.6714 218.61 0.0033 0.000 101 105 0.10350 101 109 0.13378 102 108 0.58112 102 109 0.31885 10 Singlet-A 5.6994 217.54 0.0887 0.000 98 103 0.28702 99 103 -0.23411 100 103 0.45045 100 104 0.16445 101 103 -0.10610 101 104 0.19315 101 105 0.23873 PT60791.800S 2021-08-26T20:53:26.000 -101.55867 -24.71545 -24.71400 -24.71380 -19.17815 -19.12193 -14.41232 -14.35249 -14.31848 -10.43675 -10.25620 -10.25258 -10.25003 -10.24791 -10.24208 -10.23045 -10.22507 -10.21963 -10.20757 -10.19494 -10.19443 -10.19415 -10.19165 -10.19056 -10.18973 -10.18914 -10.16357 -9.47321 -7.23768 -7.22811 -7.22781 -1.32091 -1.23310 -1.23016 -1.09629 -1.09608 -1.03562 -0.91854 -0.90030 -0.88724 -0.85803 -0.84664 -0.80325 -0.79909 -0.77141 -0.76067 -0.73646 -0.72143 -0.71214 -0.65708 -0.64688 -0.64174 -0.63621 -0.61684 -0.61073 -0.60225 -0.59946 -0.59228 -0.57776 -0.55062 -0.54021 -0.53174 -0.50889 -0.50209 -0.49661 -0.49263 -0.48564 -0.47985 -0.47408 -0.46556 -0.46087 -0.45184 -0.44540 -0.44201 -0.43607 -0.43319 -0.43213 -0.42695 -0.41990 -0.41776 -0.41556 -0.41052 -0.40838 -0.39646 -0.39246 -0.39019 -0.37953 -0.37481 -0.37012 -0.36295 -0.35235 -0.33280 -0.32708 -0.32265 -0.30737 -0.30009 -0.29119 -0.28411 -0.27767 -0.27437 -0.26271 -0.23595 -0.04646 -0.03559 -0.02680 -0.01952 -0.01607 0.00056 0.00676 0.00949 0.01867 0.02069 0.02236 0.02759 0.03328 0.03390 0.04068 0.04253 0.04584 0.05053 0.05183 0.05691 0.05782 0.06279 0.06572 0.06847 0.06963 0.07223 0.07903 0.08303 0.08437 0.08854 0.09106 0.09414 0.09584 0.09882 0.10526 0.10777 0.11192 0.11286 0.11507 0.11627 0.11993 0.12419 0.12926 0.13001 0.13277 0.13737 0.13911 0.14278 0.14703 0.14740 0.15036 0.15069 0.15460 0.15740 0.16066 0.16272 0.16700 0.16965 0.17222 0.17441 0.17938 0.18162 0.18503 0.18520 0.18712 0.19065 0.19076 0.19402 0.19686 0.19880 0.20346 0.20441 0.20618 0.20882 0.21112 0.21384 0.21774 0.21826 0.21932 0.22232 0.22336 0.22909 0.23230 0.23487 0.23593 0.23811 0.24030 0.24209 0.24422 0.24809 0.25189 0.25365 0.25681 0.25767 0.25887 0.26243 0.26747 0.27186 0.27476 0.27630 0.27791 0.28181 0.28328 0.28487 0.28827 0.29059 0.29354 0.29602 0.30209 0.30918 0.31246 0.31393 0.31700 0.32069 0.32401 0.32586 0.33084 0.33279 0.33408 0.33814 0.33987 0.34500 0.34888 0.35138 0.35333 0.35998 0.36502 0.36598 0.37121 0.37437 0.37879 0.38360 0.38933 0.39248 0.39513 0.39949 0.40475 0.41617 0.41818 0.41912 0.42236 0.43281 0.43567 0.43912 0.44367 0.44981 0.45546 0.45653 0.46023 0.46232 0.46395 0.47026 0.47850 0.48749 0.49569 0.49755 0.50956 0.51520 0.52221 0.52476 0.52952 0.53495 0.53831 0.55014 0.56249 0.57097 0.57164 0.58003 0.58434 0.58814 0.59133 0.59472 0.60030 0.60855 0.61112 0.61531 0.62177 0.62648 0.62696 0.63402 0.63972 0.64635 0.65134 0.65559 0.65763 0.66714 0.67123 0.67452 0.67550 0.68782 0.69004 0.70061 0.70259 0.70601 0.71025 0.71461 0.72031 0.72103 0.73093 0.73390 0.73481 0.74137 0.74506 0.74833 0.75300 0.76046 0.76161 0.76526 0.77299 0.78175 0.78795 0.79005 0.79742 0.80515 0.80786 0.82724 0.83714 0.84448 0.84515 0.85230 0.85410 0.85933 0.86113 0.86407 0.87155 0.87484 0.87984 0.88439 0.88837 0.90062 0.90552 0.91608 0.92434 0.92878 0.93347 0.93945 0.94363 0.95025 0.95736 0.96467 0.96946 0.97946 0.98382 0.98845 0.99997 1.00420 1.01268 1.02037 1.02591 1.03193 1.03738 1.04681 1.05552 1.05880 1.06765 1.07874 1.09095 1.09126 1.09246 1.10071 1.11059 1.11539 1.12963 1.13292 1.14204 1.14742 1.16021 1.16912 1.18274 1.19864 1.20601 1.20901 1.21507 1.23590 1.26016 1.26847 1.28574 1.28907 1.29510 1.30304 1.30826 1.31116 1.33236 1.33446 1.34503 1.36129 1.36324 1.37319 1.39023 1.40632 1.41603 1.42376 1.43063 1.44704 1.45277 1.46609 1.47079 1.47863 1.48340 1.49066 1.50015 1.50284 1.50725 1.51296 1.51931 1.52780 1.53277 1.53624 1.54136 1.54481 1.55125 1.56025 1.57305 1.57900 1.58491 1.59765 1.59779 1.60974 1.61475 1.61986 1.62857 1.63418 1.63769 1.65654 1.66283 1.66644 1.67104 1.67581 1.68068 1.68582 1.70382 1.71190 1.71829 1.72153 1.73019 1.73469 1.74671 1.75540 1.76536 1.76755 1.77427 1.77711 1.79254 1.79551 1.81881 1.83359 1.84034 1.84716 1.85747 1.85999 1.87114 1.88574 1.88932 1.90673 1.90983 1.92079 1.92577 1.93204 1.93733 1.94141 1.94631 1.95778 1.96024 1.96851 1.97497 1.98568 1.98768 1.99671 2.01808 2.02561 2.02940 2.03667 2.05520 2.05705 2.06663 2.07528 2.08387 2.08728 2.10196 2.11238 2.12080 2.12665 2.14248 2.16234 2.19003 2.19283 2.19363 2.21455 2.23321 2.23710 2.25815 2.26425 2.27364 2.28915 2.31044 2.32276 2.32883 2.32950 2.35625 2.35981 2.38284 2.39909 2.40839 2.41474 2.42236 2.43411 2.44534 2.45120 2.46780 2.47290 2.50332 2.52350 2.52970 2.53342 2.55542 2.57380 2.58395 2.59947 2.60538 2.61281 2.62148 2.62980 2.63543 2.64837 2.66289 2.67487 2.68499 2.69513 2.69716 2.70553 2.71205 2.72380 2.72849 2.74110 2.75562 2.76031 2.76908 2.77669 2.78255 2.79515 2.80799 2.81536 2.81737 2.82959 2.84018 2.84369 2.84550 2.86129 2.86838 2.88391 2.89935 2.90981 2.91429 2.92751 2.93056 2.93637 2.93938 2.95207 2.97097 2.97695 2.98672 3.01500 3.02233 3.03090 3.04266 3.07057 3.08574 3.09364 3.12664 3.13233 3.14014 3.16601 3.17312 3.17977 3.18870 3.19854 3.22314 3.23230 3.23999 3.26543 3.27369 3.33023 3.35608 3.37026 3.40360 3.44205 3.45986 3.49958 3.53637 3.55032 3.55778 3.56411 3.56906 3.61030 3.64631 3.68179 3.68799 3.71583 3.71789 3.74908 3.75668 3.76472 3.77360 3.78606 3.79261 3.80344 3.81191 3.82483 3.83031 3.84148 3.86402 3.90885 3.90976 3.91642 3.93601 3.94581 3.97846 3.98586 4.02693 4.10573 4.10593 4.11791 4.13871 4.14586 4.15187 4.16330 4.18459 4.19178 4.22044 4.23571 4.28599 4.35322 4.46731 4.65766 4.70278 4.81157 4.83277 4.85214 4.92865 4.94414 5.07776 5.14717 5.23677 5.42969 5.43796 5.48798 5.71077 5.88054 6.34773 6.38171 6.40855 6.42254 6.43091 6.47821 6.51168 6.74847 6.75700 9.77490 23.50438 23.54355 23.64092 23.76446 23.88381 23.89942 23.92943 23.94198 23.95272 23.96149 23.97931 23.98512 24.03461 24.04423 24.08875 24.09347 24.17208 24.17741 25.82832 26.12528 26.59551 35.47936 35.53688 35.67325 49.98151 50.00178 66.77067 66.79173 66.84710 215.76621 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl F F F O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.313258 -0.161026 -0.069162 -0.088642 -0.277458 -0.001134 0.180498 -0.282235 -0.227272 0.187671 0.662307 -0.582643 -0.553359 -0.614970 -0.259606 0.812640 -0.523324 -0.969788 0.720315 -0.100916 -0.059100 -0.614560 -0.331370 0.335918 -0.634693 -0.680289 0.949946 0.223414 0.204585 0.185558 0.169933 0.170804 0.160451 0.189370 0.288650 0.166875 0.191987 0.180329 0.170116 0.194724 0.186679 0.185521 -0.00000 -3.1202 2.0016 6.6497 7.6132 -160.3235 -179.5785 -157.4983 -13.9700 -14.7182 -2.7244 5.4766 -13.7784 8.3018 -13.9700 -14.7182 -2.7244 -177.6358 -85.8609 -23.3766 21.8334 -13.5317 108.1367 -25.5410 15.9088 16.8996 -24.2316 -12087.9092 -3025.2247 -1738.6141 -344.2834 20.2944 123.3251 92.4460 -17.0164 40.1292 -2440.2819 -2238.0441 -683.8457 -25.4569 -67.9846 -53.1572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 PAULAPLA 2021-08-26T00:00:00.000 0 Electronic spectrum mefentrifluconazole CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8239083 RMSD=4.090e-10 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.1706202936 -2.0078168056 1.7793541665 0 1.0732826919 -2.6546208514 0.8936819653 0 3.0642907154 -2.1554421439 0.2442738342 0 2.1096865506 -1.0370961471 1.8698070633 0 3.9659268968 0.336441003 0.5359496508 0 -1.9772809205 -0.3726584317 -2.0511722001 0 2.6603688077 2.9983200795 0.2299636146 0 2.5827715583 2.6079486102 1.5317049884 0 0.9917276894 4.1368033385 1.0776457574 0 3.4768968997 0.8288390898 -0.7077218308 0 2.0193870506 0.403240753 -0.9954980178 0 3.615366743 2.3766394893 -0.6804565383 0 4.4093201683 0.2706887725 -1.7856980316 0 1.3072082301 -0.6438110155 -0.3681792639 0 1.3430489396 1.1049505599 -2.0043034974 0 -0.0295165357 -0.892726416 -0.7011468899 0 0.0213311657 0.8593164268 -2.3454663623 0 -0.6731227331 -0.1310680442 -1.6666936761 0 1.9015143545 -1.6000554265 0.6513913734 0 1.7004436904 3.9033335635 -0.0201264787 0 1.5676504256 3.3178352236 1.9960048995 0 -2.9140791308 -0.7619549099 -1.1044070804 0 -3.7820619976 -1.7906992262 -1.4546048878 0 -3.0361536941 -0.1033114506 0.1178911036 0 -4.7891386106 -2.1736768635 -0.5715851152 0 -4.0354435075 -0.4894192953 1.0065372554 0 -4.9008349301 -1.5201477796 0.651043546 0 4.6261333237 2.6070547506 -0.3409701737 0 3.4699335076 2.8274964143 -1.6593685745 0 4.399282688 -0.8199433183 -1.7444846215 0 4.0909631961 0.5859491734 -2.7809389476 0 5.4307422189 0.6179721668 -1.6091111641 0 1.8605211565 1.8835576798 -2.548629512 0 -0.5715895048 -1.6911292129 -0.2161542538 0 3.5352390721 0.8351363766 1.2512221439 0 -0.4730282182 1.4310909151 -3.1216076137 0 1.5590649214 4.3529939727 -0.9904102098 0 1.2404682626 3.2421674526 3.0217981952 0 -3.6665963486 -2.2848283643 -2.4117220708 0 -2.3590478887 0.7017429747 0.3761588671 0 -5.4696847321 -2.974041239 -0.8334518338 0 -4.1406532296 0.0142082325 1.959198521 Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;9;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.1706,-2.0078,1.7794;1.0733,-2.6546,.8937;3.0643,-2.1554,.2443;2.1097,-1.0371,1.8698;3.9659,.3364,.536;-1.9773,-.3727,-2.0512;2.6604,2.9983,.23;2.5828,2.6079,1.5317;.9917,4.1368,1.0776;3.4769,.8288,-.7077;2.0194,.4032,-.9955;3.6154,2.3766,-.6805;4.4093,.2707,-1.7857;1.3072,-.6438,-.3682;1.343,1.105,-2.0043;-.0295,-.8927,-.7011;.0213,.8593,-2.3455;-.6731,-.1311,-1.6667;1.9015,-1.6001,.6514;1.7004,3.9033,-.0201;1.5676,3.3178,1.996;-2.9141,-.762,-1.1044;-3.7821,-1.7907,-1.4546;-3.0362,-.1033,.1179;-4.7891,-2.1737,-.5716;-4.0354,-.4894,1.0065;-4.9008,-1.5201,.651;4.6261,2.6071,-.341;3.4699,2.8275,-1.6594;4.3993,-.8199,-1.7445;4.091,.5859,-2.7809;5.4307,.618,-1.6091;1.8605,1.8836,-2.5486;-.5716,-1.6911,-.2162;3.5352,.8351,1.2512;-.473,1.4311,-3.1216;1.5591,4.353,-.9904;1.2405,3.2422,3.0218;-3.6666,-2.2848,-2.4117;-2.359,.7017,.3762;-5.4697,-2.974,-.8335;-4.1407,.0142,1.9592; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/C #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 mefentrifluconazole CONF38 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 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1358 A 1196 A 1196 1748 1358 102 102 2673.0727286085 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0495722123 PCM SMD-Coulomb. 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0.2896966 0.0942797 0.0880793 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= 1196 RedAO= T EigKep= 1.00D-06 NBF= 1196 NBsUse= 1191 1.00D-06 EigRej= 8.84D-07 NBFU= 1191 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= 1330 1324 1324 1330 1330 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82848824422 -1769.91606963597 -0.087581391751 -1769.91598239908 0.000087236883 -1769.91673249984 -0.000750100754 -1769.91678607547 -0.000053575635 -1769.91679164583 -0.000005570359 -1769.91679290927 -0.000001263435 -1769.91679294773 -0.000000038461 -1769.91679295910 -0.000000011375 -1769.91679295957 -0.000000000463 -1769.91679295932 0.000000000249 -1769.91679295960 -0.000000000286 -1769.91679296 12 1.763302411599e+03 -9.506252253424e+03 3.300011991811e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242999777 LenY= 4241154255 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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8.28906 8.34975 8.37617 8.41066 8.42087 8.45376 8.48455 8.57217 8.66447 8.70503 8.74317 8.82905 9.05055 9.07219 9.20672 9.37318 9.39404 10.02140 10.17973 10.44711 10.50464 10.53775 10.55566 10.57689 10.66769 10.71404 10.78286 10.91352 10.98334 11.09138 11.28082 11.48163 12.30175 14.47653 14.48463 14.52293 14.58309 14.59619 14.62865 14.92307 15.07294 15.10944 15.15325 19.31481 19.32838 19.34820 19.36587 19.37205 19.37712 19.39612 19.40911 19.42641 19.46328 19.47363 19.47760 19.64257 19.85015 19.88841 23.90410 24.14507 24.35788 24.40404 24.45964 24.48483 24.94707 24.96149 24.96680 24.96993 24.99217 25.15329 25.33056 25.37362 25.40224 25.42337 25.78680 25.79962 26.03344 27.07444 28.08486 36.18097 36.21226 36.32641 50.29002 50.31516 67.02122 67.06141 67.08234 216.03180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl F F F O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.335518 -0.579847 -0.479490 -0.491094 -0.791985 -0.800735 -0.244802 -0.670046 -0.911360 0.613329 0.406551 0.029836 -0.466624 -0.311834 -0.201623 -0.331745 -0.405478 0.326443 1.903425 0.410290 0.470459 0.356469 -0.065057 0.144026 -0.735311 -0.941660 1.346388 0.158063 0.195853 0.166919 0.174772 0.163169 0.153322 0.172529 0.288515 0.167180 0.235690 0.201835 0.162614 0.183145 0.166668 0.166721 -0.00000 -3.1622 1.8846 6.5561 7.5188 -160.2635 -178.5196 -156.8062 -13.4889 -13.8575 -2.5538 4.9329 -13.3231 8.3903 -13.4889 -13.8575 -2.5538 -180.8882 -86.0692 -23.7722 20.6314 -14.5305 106.5402 -25.1940 15.1567 16.0937 -23.6803 -12090.1273 -3006.1438 -1733.1389 -334.9818 35.4892 123.6664 93.6288 -11.5399 40.7757 -2429.6087 -2233.9599 -682.5384 -20.4151 -65.7350 -51.5800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 PAULAPLA 2021-08-26T00:00:00.000 0 Single Point mefentrifluconazole CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.916793 RMSD=4.987e-09 Dipole=0.6105111,1.4575717,-2.5006682 Quadrupole=-6.7192171,-0.7371282,7.4563453,12.7698108,-7.2877132,-4.3290701 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.1706202936 -2.0078168056 1.7793541665 0 1.0732826919 -2.6546208514 0.8936819653 0 3.0642907154 -2.1554421439 0.2442738342 0 2.1096865506 -1.0370961471 1.8698070633 0 3.9659268968 0.336441003 0.5359496508 0 -1.9772809205 -0.3726584317 -2.0511722001 0 2.6603688077 2.9983200795 0.2299636146 0 2.5827715583 2.6079486102 1.5317049884 0 0.9917276894 4.1368033385 1.0776457574 0 3.4768968997 0.8288390898 -0.7077218308 0 2.0193870506 0.403240753 -0.9954980178 0 3.615366743 2.3766394893 -0.6804565383 0 4.4093201683 0.2706887725 -1.7856980316 0 1.3072082301 -0.6438110155 -0.3681792639 0 1.3430489396 1.1049505599 -2.0043034974 0 -0.0295165357 -0.892726416 -0.7011468899 0 0.0213311657 0.8593164268 -2.3454663623 0 -0.6731227331 -0.1310680442 -1.6666936761 0 1.9015143545 -1.6000554265 0.6513913734 0 1.7004436904 3.9033335635 -0.0201264787 0 1.5676504256 3.3178352236 1.9960048995 0 -2.9140791308 -0.7619549099 -1.1044070804 0 -3.7820619976 -1.7906992262 -1.4546048878 0 -3.0361536941 -0.1033114506 0.1178911036 0 -4.7891386106 -2.1736768635 -0.5715851152 0 -4.0354435075 -0.4894192953 1.0065372554 0 -4.9008349301 -1.5201477796 0.651043546 0 4.6261333237 2.6070547506 -0.3409701737 0 3.4699335076 2.8274964143 -1.6593685745 0 4.399282688 -0.8199433183 -1.7444846215 0 4.0909631961 0.5859491734 -2.7809389476 0 5.4307422189 0.6179721668 -1.6091111641 0 1.8605211565 1.8835576798 -2.548629512 0 -0.5715895048 -1.6911292129 -0.2161542538 0 3.5352390721 0.8351363766 1.2512221439 0 -0.4730282182 1.4310909151 -3.1216076137 0 1.5590649214 4.3529939727 -0.9904102098 0 1.2404682626 3.2421674526 3.0217981952 0 -3.6665963486 -2.2848283643 -2.4117220708 0 -2.3590478887 0.7017429747 0.3761588671 0 -5.4696847321 -2.974041239 -0.8334518338 0 -4.1406532296 0.0142082325 1.959198521