Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization mefentrifluconazole CONF36 octanol EM64L-G16RevC.01 15-Sep-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:-6.1094,-2.0717,1.667;2.0447,-1.2587,1.8147;1.1892,-2.801,.6191;3.1524,-2.1225,.164;3.8761,.3873,.6763;-1.9221,-.3284,-2.0356;2.553,3.0158,.283;2.367,2.5898,1.5349;.8701,4.1649,1.0253;3.4592,.8685,-.5748;2.0341,.4227,-.9317;3.5662,2.411,-.552;4.4433,.354,-1.6203;1.3475,-.6783,-.3894;1.3594,1.1649,-1.9006;.0218,-.9208,-.7456;.0487,.9273,-2.2638;-.6334,-.1062,-1.6522;1.9507,-1.6958,.5542;1.6507,3.9505,-.0094;1.3484,3.3055,1.9412;-2.8543,-.7357,-1.1243;-3.798,-1.6558,-1.555;-2.9126,-.2183,.1635;-4.8082,-2.0628,-.6985;-3.9147,-.6355,1.0246;-4.8559,-1.5551,.5893;4.5517,2.6725,-.1618;3.4912,2.8574,-1.541;4.47,-.7346,-1.6307;4.1652,.6885,-2.6197;5.452,.7159,-1.4114;1.8629,1.9789,-2.4028;-.5108,-1.762,-.3253;3.4136,.8966,1.3618;-.4347,1.5447,-3.0094;1.6027,4.4435,-.9676;.9395,3.2016,2.9341;-3.7503,-2.0526,-2.5604;-2.1923,.5117,.5094;-5.5441,-2.778,-1.0387;-3.9576,-.2326,2.0271; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2644808/Gau-5523.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2644808/" 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 CONF36 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 1.732 1.3375 1.3437 1.3336 1.4038 0.9712 1.3628 1.3657 1.3354 1.4456 1.3316 1.3095 1.3137 1.3439 1.5353 1.5463 1.5251 1.4063 1.3946 1.0917 1.0877 1.089 1.09 1.0918 1.394 1.5131 1.3807 1.0809 1.3838 1.0807 1.3811 1.082 1.0786 1.0789 1.3866 1.3891 1.3856 1.0819 1.3856 1.0824 1.3851 1.0811 1.3859 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 107.9305 120.419 120.3747 109.5986 129.9213 102.9908 102.7625 112.5334 107.9561 107.676 110.9355 109.9773 107.5782 126.2247 117.1279 116.6395 112.1733 109.0265 107.7711 107.8545 113.0286 106.797 111.0769 111.121 110.6794 107.7135 108.0912 108.0255 120.129 124.9112 114.9304 123.3976 119.8852 116.7153 121.0219 120.311 118.662 118.7595 120.4742 120.7653 122.4206 117.6761 119.787 105.2519 108.4831 113.3241 105.1718 110.9345 113.0743 110.133 123.0964 126.7694 114.5134 121.8529 123.6336 117.0762 122.4228 120.4339 119.9417 120.1323 119.9252 119.6295 121.3064 119.0632 119.4858 119.7378 120.7743 119.7176 119.5172 120.7632 119.6131 119.6015 120.7851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -73.9026 48.8568 164.736 39.5817 -144.3512 -142.4477 40.5232 -176.8732 -0.2491 50.8035 -68.587 175.8486 -125.0485 115.561 -0.0033 0.4273 -179.9416 176.6291 -3.7398 -0.0043 -179.9531 -0.3975 179.9882 0.2508 -179.8015 -21.4439 159.6172 -142.5141 38.547 98.5959 -80.343 -71.4944 48.5803 166.4079 52.2368 172.3116 -69.8608 172.5623 -67.3629 50.4647 59.541 179.4374 -60.5376 -63.4023 56.4941 176.5191 175.6685 -64.4352 55.5898 176.049 -6.0239 -5.0075 172.9196 -176.1102 3.3741 4.8475 -175.6682 1.2664 -179.5685 -176.8591 2.306 78.2501 -163.6075 -45.7323 -103.7269 14.4155 132.2907 -0.7453 178.8703 179.7553 -0.6291 179.009 3.0224 -0.1695 -176.1562 -179.451 -3.2762 0.9345 177.1093 -177.0155 2.6595 0.076 179.751 177.509 -2.1308 0.5772 -179.0627 -0.7118 179.8075 179.6125 0.1317 -0.5874 179.9163 179.0606 -0.4357 -179.4919 0.7033 -0.0166 -179.8214 -179.8563 -0.0515 -0.3664 179.4384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2692.5542564029 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= 1.01D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 3.64D-07 NBFU= 690 Berny optimization. local minimum Step number 37 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00137 0.00394 0.00423 0.00676 0.00805 0.01233 0.01596 0.01670 0.01786 0.01848 0.02211 0.02234 0.02253 0.02257 0.02270 0.02274 0.02276 0.02279 0.02280 0.02284 0.02295 0.02318 0.02344 0.02433 0.02616 0.02645 0.02653 0.04604 0.04703 0.04968 0.05474 0.05632 0.05828 0.06051 0.06422 0.07827 0.08069 0.09566 0.10890 0.12148 0.13218 0.14800 0.15638 0.15912 0.15935 0.15990 0.15997 0.16001 0.16009 0.16042 0.16063 0.16089 0.16188 0.17287 0.17756 0.18893 0.20289 0.22040 0.22331 0.23019 0.23186 0.23467 0.23690 0.24308 0.24761 0.24775 0.24985 0.25162 0.25659 0.26053 0.26426 0.27767 0.28110 0.29506 0.30338 0.31876 0.32495 0.33203 0.34625 0.34642 0.34862 0.35097 0.35144 0.35658 0.35754 0.35779 0.35799 0.35843 0.35860 0.36148 0.36179 0.36413 0.37662 0.38963 0.41656 0.43156 0.43519 0.43546 0.45755 0.46360 0.47126 0.47461 0.47676 0.48058 0.48204 0.48255 0.49378 0.50079 0.50439 0.51643 0.52671 0.53658 0.54312 0.55704 0.58174 0.59911 0.62484 0.64495 0.76231 -2.79322906e-10 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 2.56666 2.57502 2.55374 2.69137 1.83781 2.60961 2.62224 2.57235 2.75627 2.53747 2.49987 2.50836 2.56737 2.92039 2.93704 2.89255 2.67048 2.65070 2.06144 2.05511 2.06255 2.06253 2.06585 2.64539 2.87036 2.62097 2.04431 2.62299 2.04100 2.62112 2.04729 2.03848 2.03970 2.62824 2.63393 2.63249 2.04717 2.63028 2.04692 2.62828 2.04606 2.63051 2.04604 1.88899 2.09054 2.10833 1.90778 2.26411 1.79824 1.79945 1.97273 1.87381 1.85433 1.94076 1.92086 1.89780 2.21012 2.03861 2.03412 1.95748 1.89906 1.87294 1.87376 1.96617 1.89280 1.90940 1.93814 1.91727 1.89693 1.89645 1.90505 2.10295 2.17395 2.00570 2.15052 2.08435 2.04829 2.10673 2.09889 2.07749 2.07511 2.11485 2.09319 2.13598 2.05049 2.09448 1.82806 1.88465 1.98359 1.83226 1.94845 1.97488 1.92433 2.14382 2.21504 1.99493 2.12768 2.16057 2.04547 2.12337 2.11260 2.08853 2.08671 2.10794 2.08481 2.10082 2.09756 2.07841 2.09938 2.10537 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0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 3.33967 2.56666 2.57503 2.55374 2.69136 1.83781 2.60961 2.62225 2.57235 2.75627 2.53747 2.49986 2.50836 2.56737 2.92039 2.93704 2.89255 2.67048 2.65070 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 2.62824 2.63393 2.63249 2.04717 2.63028 2.04692 2.62828 2.04606 2.63051 2.04604 1.88899 2.09055 2.10833 1.90778 2.26411 1.79824 1.79945 1.97274 1.87381 1.85432 1.94075 1.92087 1.89780 2.21012 2.03861 2.03412 1.95748 1.89906 1.87295 1.87376 1.96617 1.89280 1.90940 1.93815 1.91727 1.89693 1.89645 1.90506 2.10295 2.17395 2.00570 2.15052 2.08436 2.04829 2.10673 2.09889 2.07749 2.07511 2.11485 2.09319 2.13599 2.05047 2.09448 1.82806 1.88465 1.98359 1.83225 1.94844 1.97488 1.92433 2.14382 2.21504 1.99493 2.12768 2.16057 2.04547 2.12336 2.11261 2.08853 2.08671 2.10794 2.08481 2.10082 2.09756 2.07841 2.09938 2.10537 2.08137 2.09727 2.10450 2.08205 2.08054 2.12059 -1.26645 0.88019 2.90841 0.65415 -2.55937 -2.38567 0.81877 -3.07142 -0.00474 0.94327 -1.12703 3.11148 -2.10636 2.10653 0.06185 0.00880 -3.13272 3.06671 -0.07481 -0.00077 -3.13907 -0.00864 3.13288 0.00586 -3.13910 -0.30624 2.86451 -2.41527 0.75548 1.76384 -1.34860 -1.24202 0.84315 2.92575 0.92421 3.00938 -1.19120 3.04183 -1.15618 0.92642 1.02731 3.12109 -1.05301 -1.11413 0.97966 3.08874 3.03931 -1.15009 0.95899 3.10662 -0.07362 -0.06406 3.03888 -3.10863 0.02573 0.05911 -3.08971 0.01771 -3.13682 -3.08878 0.03987 1.28383 -2.93636 -0.87393 -1.89449 0.16850 2.23094 -0.00577 3.12668 -3.14027 -0.00782 3.10622 0.03832 -0.02259 -3.09049 -3.11561 -0.04416 0.03500 3.10646 -3.08132 0.06023 -0.00217 3.13938 3.08615 -0.05674 0.00981 -3.13309 -0.00607 -3.14034 3.13556 0.00129 -0.00903 3.14148 3.13386 0.00118 -3.13549 0.00681 -0.00126 3.14105 -3.14009 0.00080 -0.00744 3.13344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000650 0.000141 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.741804e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 1.3582 1.3626 1.3514 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 1.0801 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 26 108.2312 119.7793 120.7987 109.3078 129.7239 103.0317 103.1011 113.0293 107.3613 106.2451 111.1976 110.0572 108.736 126.6303 116.8037 116.5464 112.1554 108.8084 107.3118 107.3585 112.6532 108.4493 109.4006 111.0475 109.8515 108.6861 108.6586 109.1516 120.49 124.5581 114.9184 123.2159 119.4244 117.3585 120.7067 120.2578 119.0314 118.8951 121.1718 119.931 122.3826 117.4842 120.0049 104.74 107.9824 113.6511 104.9808 111.6378 113.1524 110.2559 122.8318 126.9123 114.301 121.9073 123.7915 117.1968 121.6599 121.0433 119.6638 119.56 120.7763 119.4508 120.368 120.1811 119.0841 120.2857 120.6289 119.2541 120.1648 120.5791 119.2928 119.2065 121.5007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -72.5606 50.4331 166.6413 37.4909 -146.6304 -136.6976 46.9032 -175.9788 -0.2716 54.043 -64.5764 178.2723 -120.6872 120.6934 3.5422 0.5044 -179.4919 175.7092 -4.2871 -0.044 -179.8553 -0.495 179.5011 0.3357 -179.8569 -17.5505 164.1214 -138.3892 43.2827 101.0562 -77.2719 -71.1636 48.3084 167.632 52.9524 172.4244 -68.252 174.2829 -66.2451 53.0785 58.8597 178.8248 -60.3339 -63.8349 56.1301 176.9715 174.1389 -65.896 54.9453 177.9965 -4.2186 -3.6716 174.1133 -178.1115 1.4734 3.3883 -177.0268 1.0154 -179.726 -176.9732 2.2854 73.5588 -168.241 -50.0714 -108.5458 9.6543 127.8239 -0.3311 179.1447 -179.9241 -0.4482 177.9737 2.1959 -1.2939 -177.0717 -178.5116 -2.5305 2.0059 177.987 -176.5468 3.451 -0.1242 179.8736 176.8233 -3.2511 0.5616 -179.5128 -0.3479 -179.928 179.6544 0.0742 -0.5171 179.9935 179.5571 0.0677 -179.651 0.3898 -0.0724 179.9684 -179.9135 0.0457 -0.4262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0497819978 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 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:-6.1094,-2.0717,1.667;2.0447,-1.2587,1.8147;1.1892,-2.801,.6191;3.1524,-2.1225,.164;3.8761,.3873,.6763;-1.9221,-.3284,-2.0356;2.553,3.0158,.283;2.367,2.5898,1.5349;.8701,4.1649,1.0253;3.4592,.8685,-.5748;2.0341,.4227,-.9317;3.5662,2.411,-.552;4.4433,.354,-1.6203;1.3475,-.6783,-.3894;1.3594,1.1649,-1.9006;.0218,-.9208,-.7456;.0487,.9273,-2.2638;-.6334,-.1062,-1.6522;1.9507,-1.6958,.5542;1.6507,3.9505,-.0094;1.3484,3.3055,1.9412;-2.8543,-.7357,-1.1243;-3.798,-1.6558,-1.555;-2.9126,-.2183,.1634;-4.8082,-2.0628,-.6985;-3.9147,-.6355,1.0246;-4.8559,-1.5551,.5893;4.5517,2.6725,-.1618;3.4912,2.8574,-1.541;4.47,-.7346,-1.6307;4.1652,.6885,-2.6197;5.452,.7159,-1.4114;1.8629,1.9789,-2.4028;-.5108,-1.762,-.3253;3.4136,.8966,1.3618;-.4347,1.5447,-3.0094;1.6027,4.4435,-.9676;.9395,3.2016,2.9341;-3.7503,-2.0526,-2.5604;-2.1922,.5117,.5094;-5.5441,-2.778,-1.0387;-3.9576,-.2326,2.0271; 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8.036642 7.282390 8.218222 3.611830 2.066816 3.795278 2.591325 3.902923 0.000000 5.952267 3.459330 2.205838 3.694325 5.026428 2.661129 5.713070 5.611378 6.172174 4.793935 3.421531 5.856130 5.578504 2.156359 3.831633 1.080051 3.374956 2.132643 2.622435 6.042347 5.879269 2.671940 3.442311 2.950753 4.259706 3.864839 4.418399 6.745908 6.231876 5.272743 5.787891 6.580158 4.912637 0.000000 10.127029 2.433526 4.286024 3.190751 0.972528 6.538317 2.547122 2.031898 4.171556 1.959805 2.744379 2.472657 3.210214 3.126312 3.933885 4.416326 5.028115 5.211145 2.993405 3.794413 3.254302 7.049080 8.231310 6.733810 9.036843 7.689216 8.778855 2.620123 3.527781 3.529839 4.077875 3.438333 4.282632 5.039922 0.000000 8.264925 6.138118 5.933470 6.058451 5.854885 2.581102 4.848175 5.689414 5.205589 4.668162 3.433504 4.854671 5.193395 3.880176 2.157052 3.384587 1.083381 2.144095 5.390894 4.522781 5.823031 3.851946 4.910078 4.406656 6.174653 5.781111 6.522942 5.925883 4.431202 5.541425 4.654400 6.148659 2.445115 4.266100 5.961535 0.000000 10.388058 6.127964 7.273884 6.793929 4.925176 5.997873 2.130098 3.233299 2.155333 4.022403 3.977107 2.868864 5.042163 5.042615 3.409925 5.489677 4.051165 5.055341 6.185768 1.078718 3.160740 6.797157 8.155204 6.497820 9.115734 7.665424 8.885072 3.588233 2.534922 5.949643 4.879471 5.415013 2.935483 6.456455 4.615931 4.148845 0.000000 9.166984 4.517282 6.272475 6.339121 4.695917 7.010821 3.141643 2.103424 2.154520 4.973476 4.980447 4.482869 6.479486 5.157601 5.462189 5.707258 5.997153 6.084389 5.432549 3.146746 1.079363 7.093423 8.401917 6.157372 8.865669 6.769178 8.125076 4.814046 5.201497 7.014045 6.989457 6.774286 5.766555 6.173371 3.767666 6.629337 4.175310 0.000000 4.889984 7.297121 5.790098 7.237029 8.591372 2.576867 8.655696 8.862202 8.667427 7.976581 6.446717 8.817748 8.493557 5.621906 6.062371 4.253349 4.846716 3.762200 6.391594 8.534002 8.843971 2.143479 1.083314 3.399327 2.158368 3.878667 3.389482 9.848169 8.810904 8.224810 8.279742 9.582759 6.924067 3.840627 8.661008 4.950875 8.567728 9.173210 0.000000 4.882494 5.022343 4.828756 6.131516 6.337354 2.681779 5.522095 5.421069 4.850691 5.937152 4.598029 6.294317 7.118379 3.975780 4.419871 3.021627 3.619193 2.776576 4.850559 5.186285 4.988811 2.154654 3.404250 1.083184 3.882214 2.150942 3.387184 7.275996 6.530275 7.244846 7.182294 8.039301 5.268456 3.045076 5.960099 4.040233 5.528765 5.138867 4.289704 0.000000 2.872564 8.276326 6.774297 8.640465 10.092502 4.521834 10.143997 10.079158 9.797181 9.721900 8.216806 10.544728 10.441478 7.181209 8.026290 5.826030 6.865268 5.637642 7.643475 9.969354 9.855037 3.390844 2.152719 3.881778 1.082728 3.408219 2.154326 11.546234 10.689189 10.142002 10.385892 11.502949 8.959327 5.100559 9.996859 7.043305 10.155768 9.926280 2.493406 4.964936 0.000000 2.870837 6.338532 5.953611 7.717528 8.236553 4.573060 7.625941 7.218925 6.643137 8.111861 6.843057 8.526937 9.337580 5.960597 6.853495 4.980088 6.047049 5.019156 6.389372 7.292379 6.595836 3.390070 3.878189 2.150381 3.407676 1.082715 2.154854 9.427267 8.884644 9.345552 9.516051 10.232661 7.734983 4.514257 7.751693 6.424499 7.748362 6.364481 4.961378 2.480494 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,.535,-1.3442;-1.4229,-1.4249,-2.2444;.0643,-2.7149,-1.3682;-2.0087,-3.0457,-.8901;-3.7263,-1.0082,-.9667;1.9055,-.01,2.1643;-3.4869,1.8575,-.183;-3.1949,1.7287,-1.5063;-2.2918,3.623,-.687;-3.5236,-.5794,.3762;-2.0309,-.5127,.7708;-4.2076,.8078,.5284;-4.2564,-1.5889,1.2633;-.9532,-1.1351,.1013;-1.7147,.2119,1.9294;.3608,-.954,.5489;-.4163,.3896,2.3838;.6276,-.1784,1.6687;-1.1008,-2.065,-1.0906;-2.9343,2.9881,.2856;-2.4772,2.8106,-1.76;2.9752,.1039,1.2878;4.1321,-.6015,1.6016;2.9262,.9477,.1795;5.261,-.4674,.7966;4.0494,1.077,-.6324;5.2042,.3681,-.3139;-5.211,.7237,.1087;-4.2938,1.1208,1.5663;-3.8523,-2.5873,1.0866;-4.1337,-1.344,2.3198;-5.3216,-1.5943,1.0178;-2.5095,.6667,2.5054;1.1821,-1.4279,.0318;-3.4611,-.2849,-1.5603;-.2087,.9676,3.2763;-3.0236,3.3,1.3144;-2.0829,3.0159,-2.7436;4.1442,-1.2491,2.4699;2.0219,1.4979,-.0503;6.1666,-1.0127,1.0309;4.024,1.7291,-1.4963; 0.2896752 0.0942811 0.0880748 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= 712 708 708 712 712 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= 3.79D-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 -1.35359818e+00 9.25403120e-01 2.38080307e+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 -0.011169454 -0.004637055 0.009728860 0.002640730 0.005895375 0.015940956 -0.009426233 -0.014785478 0.001769086 0.015048332 -0.004423323 -0.004194145 0.006114331 -0.005218085 0.010323940 -0.002877525 0.001676799 -0.012355352 0.007349791 0.000263440 -0.010513331 0.007521996 -0.011587825 0.013059990 -0.011777523 0.009371846 0.002754682 -0.000885118 0.002485305 -0.011015535 0.001435803 0.000094979 0.000139192 0.007148258 0.003663114 -0.004971383 0.004450370 -0.002180649 -0.004181927 -0.001238576 0.000894918 -0.000710555 0.001353585 0.004319518 -0.004013387 -0.002462618 -0.004613065 0.001878033 -0.000448106 0.002563494 -0.003504626 0.006269742 0.002125078 0.002064410 -0.005152906 0.009005775 -0.009570777 -0.000261081 0.008047522 -0.014859228 -0.008620642 -0.000418408 0.016262061 -0.005172101 -0.003350763 0.005123345 -0.001087546 -0.001994324 -0.004346286 0.002464499 0.004165306 0.002618228 -0.002914482 -0.003643470 -0.002597656 0.000687070 0.002496128 0.004404036 0.005471307 0.002527559 -0.004585126 0.000009033 -0.001414704 0.001397168 -0.001346456 -0.000615346 -0.000041189 -0.001213375 -0.001676533 0.001990215 -0.001534033 0.000882005 -0.000860089 0.000829908 0.000841138 0.001879173 0.000961310 0.000400325 0.000433438 0.000184964 0.000290416 0.000106979 -0.001448238 -0.000229872 0.001877694 -0.001769075 -0.000174628 -0.000322095 0.000250981 -0.000569972 -0.000493743 -0.000196123 -0.000095457 0.000549776 0.001367189 0.000354788 -0.001241193 0.001316635 0.000049079 -0.001378050 -0.001149481 -0.000893499 0.000161876 -0.000725139 0.000108551 0.001292535 0.016262061 0.005423039 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.82374718569 -1769.82390609104 -0.000158905349 -1769.82390625819 -0.000000167151 -1769.82390811580 -0.000001857611 -1769.82390815731 -0.000000041505 -1769.82390817082 -0.000000013516 -1769.82390817278 -0.000000001958 -1769.82390817263 0.000000000154 -1769.82390817247 0.000000000162 -1769.82390817248 -0.000000000017 -1769.82390817 10 1.763763764118e+03 -9.506006092763e+03 3.299417923709e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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) PT461566.600S 2021-09-15T16:44:08.000 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 0.307172 -0.074270 -0.149242 -0.066012 -0.265500 0.004668 0.182650 -0.259528 -0.222212 0.183061 0.653839 -0.573897 -0.573403 -0.791390 -0.254138 0.763189 -0.481596 -0.893662 0.828015 -0.096055 -0.075567 -0.656864 -0.343604 0.311101 -0.607589 -0.650449 0.965013 0.223331 0.203213 0.185703 0.169212 0.170087 0.157270 0.185896 0.285218 0.163725 0.189656 0.175473 0.166258 0.196923 0.182735 0.181573 -0.00000 -101.55867 -24.71545 -24.71400 -24.71380 -19.17815 -19.12192 -14.41232 -14.35249 -14.31849 -10.43675 -10.25620 -10.25257 -10.25003 -10.24791 -10.24208 -10.23045 -10.22507 -10.21963 -10.20756 -10.19494 -10.19443 -10.19415 -10.19165 -10.19056 -10.18973 -10.18914 -10.16357 -9.47321 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1.42377 1.43064 1.44702 1.45277 1.46609 1.47078 1.47865 1.48341 1.49068 1.50014 1.50284 1.50726 1.51297 1.51930 1.52779 1.53277 1.53625 1.54137 1.54480 1.55124 1.56024 1.57307 1.57902 1.58491 1.59763 1.59779 1.60974 1.61475 1.61986 1.62857 1.63421 1.63769 1.65655 1.66283 1.66645 1.67104 1.67580 1.68067 1.68583 1.70380 1.71191 1.71830 1.72153 1.73018 1.73469 1.74670 1.75540 1.76535 1.76756 1.77428 1.77712 1.79255 1.79551 1.81880 1.83358 1.84035 1.84715 1.85748 1.85999 1.87115 1.88574 1.88933 1.90673 1.90983 1.92080 1.92578 1.93205 1.93732 1.94140 1.94632 1.95778 1.96024 1.96851 1.97496 1.98567 1.98768 1.99671 2.01807 2.02563 2.02942 2.03667 2.05519 2.05705 2.06663 2.07528 2.08388 2.08728 2.10197 2.11238 2.12078 2.12665 2.14249 2.16235 2.19001 2.19284 2.19362 2.21454 2.23321 2.23712 2.25815 2.26424 2.27364 2.28915 2.31043 2.32274 2.32882 2.32950 2.35625 2.35981 2.38284 2.39909 2.40839 2.41473 2.42236 2.43413 2.44534 2.45120 2.46780 2.47290 2.50333 2.52349 2.52969 2.53342 2.55543 2.57379 2.58395 2.59946 2.60539 2.61280 2.62146 2.62980 2.63543 2.64837 2.66290 2.67488 2.68497 2.69513 2.69716 2.70553 2.71204 2.72381 2.72850 2.74110 2.75563 2.76031 2.76908 2.77668 2.78256 2.79515 2.80800 2.81536 2.81739 2.82959 2.84019 2.84369 2.84552 2.86129 2.86838 2.88389 2.89933 2.90982 2.91431 2.92751 2.93055 2.93637 2.93938 2.95206 2.97098 2.97694 2.98670 3.01499 3.02232 3.03090 3.04268 3.07056 3.08574 3.09364 3.12663 3.13233 3.14016 3.16602 3.17312 3.17976 3.18870 3.19855 3.22314 3.23229 3.23998 3.26541 3.27370 3.33023 3.35608 3.37026 3.40360 3.44204 3.45986 3.49959 3.53638 3.55033 3.55776 3.56411 3.56906 3.61031 3.64631 3.68181 3.68796 3.71585 3.71790 3.74908 3.75668 3.76472 3.77360 3.78607 3.79260 3.80344 3.81192 3.82482 3.83030 3.84147 3.86400 3.90885 3.90978 3.91643 3.93600 3.94580 3.97846 3.98586 4.02693 4.10573 4.10594 4.11791 4.13871 4.14586 4.15187 4.16330 4.18458 4.19179 4.22044 4.23570 4.28599 4.35323 4.46732 4.65767 4.70278 4.81156 4.83277 4.85214 4.92867 4.94414 5.07776 5.14717 5.23677 5.42971 5.43795 5.48800 5.71074 5.88053 6.34773 6.38172 6.40856 6.42254 6.43090 6.47820 6.51167 6.74847 6.75703 9.77490 23.50439 23.54355 23.64091 23.76446 23.88381 23.89943 23.92943 23.94198 23.95271 23.96149 23.97930 23.98512 24.03461 24.04423 24.08875 24.09347 24.17208 24.17742 25.82833 26.12528 26.59552 35.47935 35.53688 35.67325 49.98151 50.00178 66.77067 66.79173 66.84709 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 0.313254 -0.088623 -0.161010 -0.069163 -0.277419 -0.001139 0.180437 -0.282189 -0.227296 0.187989 0.661523 -0.582751 -0.553427 -0.615168 -0.259177 0.812889 -0.523572 -0.969471 0.720346 -0.100857 -0.059144 -0.614541 -0.331247 0.335741 -0.634684 -0.680210 0.949947 0.223422 0.204577 0.185566 0.169932 0.170800 0.160436 0.189374 0.288629 0.166875 0.191988 0.180330 0.170116 0.194718 0.186679 0.185522 -0.00000 -1.22791926e+00 7.88009323e-01 2.61562543e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1211 2.0029 6.6483 7.6126 -160.3124 -179.5872 -157.4992 -13.9661 -14.7142 -2.7240 5.4872 -13.7876 8.3004 -13.9661 -14.7142 -2.7240 -177.6937 -85.8857 -23.3846 21.8461 -13.5211 108.1487 -25.5174 15.8946 16.9184 -24.2454 -12087.7344 -3025.9257 -1738.4358 -344.2232 20.3916 123.4588 92.5287 -16.9941 40.0952 -2440.5007 -2237.9924 -683.8911 -25.4126 -68.0776 -53.1596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1769.8239082 6.658E-9 3.024E-6 -6.8193339,-0.2103079,7.0296418,13.5672394,-7.6313948,-4.6048373 C01 [X(C18H15Cl1F3N3O2)] 0.5945749 1.5748528 -2.4772081 0.000003180 -0.000002885 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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:-6.1755,-2.1154,1.6379;2.0929,-1.0729,1.8673;1.0851,-2.6713,.8316;3.0797,-2.1356,.2238;3.9536,.3551,.5983;-1.9477,-.3339,-2.088;2.6276,3.0129,.3493;2.536,2.5852,1.6383;.9376,4.1126,1.2057;3.4767,.878,-.6376;2.0272,.4476,-.957;3.6004,2.4256,-.5651;4.4286,.3587,-1.718;1.3166,-.6232,-.3693;1.3577,1.1716,-1.9546;-.0132,-.8746,-.7272;.043,.9239,-2.3204;-.6511,-.0916,-1.6793;1.9064,-1.6027,.6307;1.6631,3.9164,.1116;1.5084,3.2729,2.1085;-2.8932,-.7584,-1.1654;-3.7467,-1.7847,-1.5562;-3.0377,-.1359,.0733;-4.7616,-2.2018,-.6979;-4.0449,-.5562,.9372;-4.8956,-1.5843,.541;4.6044,2.6553,-.2056;3.4639,2.9025,-1.5329;4.4282,-.7327,-1.7075;4.1206,.699,-2.7083;5.4443,.7101,-1.5179;1.875,1.97,-2.4697;-.5541,-1.6913,-.2723;3.5087,.8296,1.3213;-.4464,1.513,-3.0866;1.5308,4.3921,-.8474;1.1681,3.1655,3.1271;-3.6139,-2.2504,-2.5252;-2.3717,.6676,.3633;-5.431,-3.0006,-.9915;-4.1674,-.0808,1.9022; Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization mefentrifluconazole CONF36 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:-6.1755,-2.1154,1.6379;2.0929,-1.0729,1.8673;1.0851,-2.6713,.8316;3.0797,-2.1356,.2238;3.9536,.3551,.5983;-1.9477,-.3339,-2.088;2.6276,3.0129,.3493;2.536,2.5852,1.6383;.9376,4.1126,1.2057;3.4767,.878,-.6376;2.0272,.4476,-.957;3.6004,2.4256,-.5651;4.4286,.3587,-1.718;1.3166,-.6232,-.3693;1.3577,1.1716,-1.9546;-.0132,-.8746,-.7272;.043,.9239,-2.3204;-.6511,-.0916,-1.6793;1.9064,-1.6027,.6307;1.6631,3.9164,.1116;1.5084,3.2729,2.1085;-2.8932,-.7584,-1.1654;-3.7467,-1.7847,-1.5562;-3.0377,-.1359,.0733;-4.7616,-2.2018,-.6979;-4.0449,-.5562,.9372;-4.8956,-1.5843,.5411;4.6044,2.6553,-.2056;3.4639,2.9025,-1.5329;4.4282,-.7327,-1.7075;4.1206,.699,-2.7083;5.4443,.7101,-1.5179;1.875,1.97,-2.4697;-.5541,-1.6913,-.2723;3.5087,.8296,1.3213;-.4464,1.513,-3.0866;1.5308,4.3921,-.8474;1.1681,3.1655,3.1271;-3.6139,-2.2504,-2.5252;-2.3717,.6676,.3633;-5.431,-3.0006,-.9915;-4.1674,-.0808,1.9022; Optimization mefentrifluconazole CONF36 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/CONF36/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 1.3582 1.3626 1.3514 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 1.0801 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 26 108.2312 119.7793 120.7987 109.3078 129.7239 103.0317 103.1011 113.0293 107.3613 106.2451 111.1976 110.0572 108.736 126.6303 116.8037 116.5464 112.1554 108.8084 107.3118 107.3585 112.6532 108.4493 109.4006 111.0475 109.8515 108.6861 108.6586 109.1516 120.49 124.5581 114.9184 123.2159 119.4244 117.3585 120.7067 120.2578 119.0314 118.8951 121.1718 119.931 122.3826 117.4842 120.0049 104.74 107.9824 113.6511 104.9808 111.6378 113.1524 110.2559 122.8318 126.9123 114.301 121.9073 123.7915 117.1968 121.6599 121.0433 119.6638 119.56 120.7763 119.4508 120.368 120.1811 119.0841 120.2857 120.6289 119.2541 120.1648 120.5791 119.2928 119.2065 121.5007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -72.5606 50.4331 166.6413 37.4909 -146.6304 -136.6976 46.9032 -175.9788 -0.2716 54.043 -64.5764 178.2723 -120.6872 120.6934 3.5422 0.5044 -179.4919 175.7092 -4.2871 -0.044 -179.8553 -0.495 179.5011 0.3357 -179.8569 -17.5505 164.1214 -138.3892 43.2827 101.0562 -77.2719 -71.1636 48.3084 167.632 52.9524 172.4244 -68.252 174.2829 -66.2451 53.0785 58.8597 178.8248 -60.3339 -63.8349 56.1301 176.9715 174.1389 -65.896 54.9453 177.9965 -4.2186 -3.6716 174.1133 -178.1115 1.4734 3.3883 -177.0268 1.0154 -179.726 -176.9732 2.2854 73.5588 -168.241 -50.0714 -108.5458 9.6543 127.8239 -0.3311 179.1447 -179.9241 -0.4482 177.9737 2.1959 -1.2939 -177.0717 -178.5116 -2.5305 2.0059 177.987 -176.5468 3.451 -0.1242 179.8736 176.8233 -3.2511 0.5616 -179.5128 -0.3479 -179.928 179.6544 0.0742 -0.5171 179.9935 179.5571 0.0677 -179.651 0.3898 -0.0724 179.9684 -179.9135 0.0457 -0.4262 179.533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00419 0.00686 0.00727 0.00898 0.01428 0.01521 0.01660 0.01725 0.01758 0.01766 0.01842 0.01923 0.02147 0.02207 0.02335 0.02380 0.02438 0.02472 0.02653 0.02664 0.02712 0.02863 0.02968 0.03016 0.03650 0.04329 0.04455 0.04514 0.04807 0.05144 0.05761 0.06267 0.07086 0.07313 0.07744 0.08201 0.10792 0.10922 0.11049 0.11325 0.11423 0.11583 0.11667 0.11755 0.12051 0.12320 0.12393 0.12471 0.13203 0.13995 0.14987 0.15390 0.16663 0.17395 0.17453 0.17502 0.17967 0.18360 0.18834 0.19270 0.19524 0.20125 0.21272 0.21738 0.21773 0.22152 0.22956 0.23969 0.24139 0.24343 0.24761 0.24963 0.25863 0.27726 0.27968 0.28681 0.29885 0.30616 0.30815 0.32502 0.33511 0.33825 0.33914 0.34056 0.34480 0.34882 0.35092 0.35635 0.35929 0.36131 0.36139 0.36162 0.36206 0.36600 0.36926 0.37084 0.37258 0.38330 0.40381 0.40702 0.40815 0.41230 0.43360 0.45542 0.45882 0.46502 0.46773 0.46898 0.47669 0.48459 0.48818 0.50901 0.51093 0.51582 0.53444 0.56441 0.84854 Angle between quadratic step and forces= 82.02 degrees. 1 2 0.00027040 0.00000004 0.00000001 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 2.56666 2.57502 2.55374 2.69137 1.83781 2.60961 2.62224 2.57235 2.75627 2.53747 2.49987 2.50836 2.56737 2.92039 2.93704 2.89255 2.67048 2.65070 2.06144 2.05511 2.06255 2.06253 2.06585 2.64539 2.87036 2.62097 2.04431 2.62299 2.04100 2.62112 2.04729 2.03848 2.03970 2.62824 2.63393 2.63249 2.04717 2.63028 2.04692 2.62828 2.04606 2.63051 2.04604 1.88899 2.09054 2.10833 1.90778 2.26411 1.79824 1.79945 1.97273 1.87381 1.85433 1.94076 1.92086 1.89780 2.21012 2.03861 2.03412 1.95748 1.89906 1.87294 1.87376 1.96617 1.89280 1.90940 1.93814 1.91727 1.89693 1.89645 1.90505 2.10295 2.17395 2.00570 2.15052 2.08435 2.04829 2.10673 2.09889 2.07749 2.07511 2.11485 2.09319 2.13598 2.05049 2.09448 1.82806 1.88465 1.98359 1.83226 1.94845 1.97488 1.92433 2.14382 2.21504 1.99493 2.12768 2.16057 2.04547 2.12337 2.11260 2.08853 2.08671 2.10794 2.08481 2.10082 2.09756 2.07841 2.09938 2.10537 2.08138 2.09727 2.10450 2.08205 2.08055 2.12059 -1.26642 0.88022 2.90844 0.65434 -2.55918 -2.38582 0.81862 -3.07141 -0.00474 0.94323 -1.12707 3.11144 -2.10639 2.10650 0.06182 0.00880 -3.13272 3.06670 -0.07482 -0.00077 -3.13907 -0.00864 3.13289 0.00586 -3.13910 -0.30631 2.86446 -2.41535 0.75542 1.76376 -1.34865 -1.24204 0.84314 2.92573 0.92419 3.00937 -1.19122 3.04181 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0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00035 -0.00033 0.00032 0.00033 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00006 -0.00006 -0.00006 -0.00001 0.00000 0.00003 0.00004 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 3.33967 2.56666 2.57503 2.55374 2.69136 1.83781 2.60960 2.62225 2.57235 2.75627 2.53747 2.49986 2.50836 2.56737 2.92039 2.93704 2.89255 2.67048 2.65070 2.06144 2.05511 2.06255 2.06253 2.06585 2.64539 2.87035 2.62097 2.04431 2.62299 2.04100 2.62113 2.04729 2.03848 2.03970 2.62824 2.63393 2.63249 2.04717 2.63028 2.04692 2.62828 2.04606 2.63051 2.04604 1.88899 2.09054 2.10834 1.90778 2.26411 1.79824 1.79946 1.97273 1.87381 1.85433 1.94076 1.92086 1.89780 2.21011 2.03861 2.03412 1.95749 1.89906 1.87294 1.87376 1.96617 1.89280 1.90940 1.93815 1.91727 1.89693 1.89645 1.90506 2.10295 2.17395 2.00570 2.15052 2.08436 2.04829 2.10673 2.09889 2.07750 2.07511 2.11484 2.09319 2.13600 2.05047 2.09448 1.82806 1.88465 1.98359 1.83225 1.94844 1.97489 1.92433 2.14382 2.21504 1.99493 2.12768 2.16057 2.04548 2.12335 2.11261 2.08852 2.08672 2.10794 2.08481 2.10081 2.09757 2.07841 2.09938 2.10537 2.08137 2.09728 2.10450 2.08205 2.08054 2.12059 -1.26643 0.88022 2.90843 0.65399 -2.55952 -2.38550 0.81894 -3.07144 -0.00474 0.94321 -1.12709 3.11141 -2.10645 2.10644 0.06176 0.00880 -3.13272 3.06673 -0.07479 -0.00077 -3.13907 -0.00863 3.13288 0.00586 -3.13910 -0.30631 2.86446 -2.41535 0.75543 1.76376 -1.34865 -1.24203 0.84315 2.92575 0.92421 3.00939 -1.19121 3.04182 -1.15618 0.92641 1.02731 3.12109 -1.05301 -1.11412 0.97966 3.08874 3.03931 -1.15010 0.95899 3.10664 -0.07359 -0.06407 3.03888 -3.10865 0.02572 0.05912 -3.08969 0.01771 -3.13682 -3.08879 0.03986 1.28384 -2.93636 -0.87392 -1.89447 0.16851 2.23095 -0.00578 3.12667 -3.14028 -0.00783 3.10624 0.03832 -0.02257 -3.09048 -3.11562 -0.04416 0.03499 3.10646 -3.08133 0.06023 -0.00217 3.13938 3.08615 -0.05674 0.00981 -3.13309 -0.00607 -3.14034 3.13556 0.00129 -0.00903 3.14148 3.13387 0.00118 -3.13549 0.00681 -0.00125 3.14105 -3.14009 0.00079 -0.00745 3.13344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001476 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.671680e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 1.3582 1.3626 1.3514 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 1.0801 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 26 108.2312 119.7793 120.7987 109.3078 129.7239 103.0317 103.1011 113.0293 107.3613 106.2451 111.1976 110.0572 108.736 126.6303 116.8037 116.5464 112.1554 108.8084 107.3118 107.3585 112.6532 108.4493 109.4006 111.0475 109.8515 108.6861 108.6586 109.1516 120.49 124.5581 114.9184 123.2159 119.4244 117.3585 120.7067 120.2578 119.0314 118.8951 121.1718 119.931 122.3826 117.4842 120.0049 104.74 107.9824 113.6511 104.9808 111.6378 113.1524 110.2559 122.8318 126.9123 114.301 121.9073 123.7915 117.1968 121.6599 121.0433 119.6638 119.56 120.7763 119.4508 120.368 120.1811 119.0841 120.2857 120.6289 119.2541 120.1648 120.5791 119.2928 119.2065 121.5007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -72.5606 50.4331 166.6413 37.4909 -146.6304 -136.6976 46.9032 -175.9788 -0.2716 54.043 -64.5764 178.2723 -120.6872 120.6934 3.5422 0.5044 -179.4919 175.7092 -4.2871 -0.044 -179.8553 -0.495 179.5011 0.3357 -179.8569 -17.5505 164.1214 -138.3892 43.2827 101.0562 -77.2719 -71.1636 48.3084 167.632 52.9524 172.4244 -68.252 174.2829 -66.2451 53.0785 58.8597 178.8248 -60.3339 -63.8349 56.1301 176.9715 174.1389 -65.896 54.9453 177.9965 -4.2186 -3.6716 174.1133 -178.1115 1.4734 3.3883 -177.0268 1.0154 -179.726 -176.9732 2.2854 73.5588 -168.241 -50.0714 -108.5458 9.6543 127.8239 -0.3311 179.1447 -179.9241 -0.4482 177.9737 2.1959 -1.2939 -177.0717 -178.5116 -2.5305 2.0059 177.987 -176.5468 3.451 -0.1242 179.8736 176.8233 -3.2511 0.5616 -179.5128 -0.3479 -179.928 179.6544 0.0742 -0.5171 179.9935 179.5571 0.0677 -179.651 0.3898 -0.0724 179.9684 -179.9135 0.0457 -0.4262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2673.0521674039 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 -0.0495713248 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.337023 0.000000 7.326350 2.154841 0.000000 9.362679 2.191869 2.152913 0.000000 10.477726 2.666777 4.176350 2.665981 0.000000 5.910223 5.702393 4.815106 5.819429 6.520469 0.000000 10.269116 4.391344 5.909473 5.169797 2.980593 6.170493 0.000000 9.898763 3.691913 5.512388 4.958025 2.839770 6.519983 1.361230 0.000000 9.464211 5.353676 6.795823 6.677791 4.856323 6.240644 2.190682 2.252777 0.000000 10.358731 3.463444 4.524997 3.159285 1.424210 5.744251 2.500551 2.996557 4.506433 0.000000 8.977030 3.208302 3.716765 3.029057 2.477641 4.205917 2.940654 3.400553 4.392827 1.545406 0.000000 11.001919 4.519772 5.852815 4.658044 2.401036 6.380879 1.458554 2.452243 3.615613 1.554215 2.557507 0.000000 11.394323 4.512148 5.182706 3.436794 2.364533 6.424480 3.815981 4.450153 5.901445 1.530670 2.520668 2.507357 0.000000 7.898603 2.409799 2.385440 2.397391 2.974363 3.700514 3.931426 3.976300 5.005245 2.644112 1.413155 3.814301 3.530929 0.000000 8.969950 4.492819 4.754477 4.318375 3.731326 3.634570 3.211058 4.036792 4.337511 2.512134 1.402688 2.921117 3.185462 2.395064 0.000000 6.716225 3.347544 2.619901 3.472811 4.359380 2.426271 4.821293 4.905467 5.432531 3.906224 2.442161 4.896448 4.715094 1.399880 2.751887 0.000000 7.973387 5.072080 4.893468 5.005498 4.912756 2.366187 4.262780 4.964496 4.837563 3.824155 2.454101 4.241627 4.462727 2.796871 1.386956 2.403337 0.000000 6.754202 4.590304 3.996696 4.660322 5.156561 1.380946 4.950035 5.322521 5.340704 4.366194 2.825872 5.064856 5.099740 2.422958 2.388864 1.388028 1.387038 0.000000 8.160551 1.358217 1.362642 1.351380 2.832865 4.884191 4.680066 4.353169 5.825308 3.198151 2.596014 4.530615 3.965477 1.518927 3.831662 2.461413 4.308676 3.762998 0.000000 10.007791 5.306593 6.652063 6.216565 4.262127 5.995140 1.342771 2.205605 1.327368 3.616971 3.647865 2.536480 4.863385 4.578133 3.449150 5.144614 4.182675 4.962575 5.548782 0.000000 9.396685 4.391569 6.094533 5.939102 4.095490 6.524141 2.101197 1.322872 1.358593 4.141376 4.201031 3.498933 5.626896 4.621238 4.576779 5.249549 5.223035 5.507333 5.110188 2.103620 0.000000 4.524735 5.844404 4.844927 6.285071 7.157448 1.387632 6.855398 6.965380 6.635109 6.597869 5.070327 7.257085 7.427126 4.286586 4.734790 2.915493 3.575677 2.394990 5.193704 6.651692 6.807642 0.000000 4.026265 6.806404 5.461945 7.063349 8.277343 2.371497 8.202379 8.292906 8.021795 7.753088 6.219293 8.525734 8.453127 5.328678 5.912120 3.931225 4.720374 3.530504 6.064017 8.034302 8.162403 1.390805 0.000000 4.026468 5.515328 4.898974 6.437676 7.028097 2.428697 6.487400 6.396802 5.927499 6.630993 5.201414 7.143717 7.694047 4.403778 5.014108 3.214638 4.042674 2.961327 5.187070 6.206444 6.035613 1.393815 2.424129 0.000000 2.731831 7.405350 6.061648 7.895610 9.174572 3.652316 9.104407 9.034833 8.716486 8.795352 7.292074 9.557905 9.594618 6.288495 7.099653 4.930523 5.957032 4.723614 6.825423 8.908697 8.784164 2.406797 1.393052 2.799060 0.000000 2.731620 6.229302 5.549863 7.332336 8.057326 3.687714 7.589861 7.325815 6.833388 7.817326 6.439364 8.342543 8.926730 5.518792 6.366745 4.373315 5.432555 4.310411 6.050333 7.298402 6.846381 2.405785 2.795490 1.391886 2.428016 0.000000 1.767277 7.131628 6.085633 8.000696 9.059436 4.143167 8.818739 8.591716 8.180677 8.806131 7.368749 9.459674 9.788771 6.351764 7.275138 5.094170 6.234473 5.017421 6.802648 8.570835 8.189080 2.757463 2.399706 2.401808 1.390825 1.392004 0.000000 11.931634 4.950120 6.467892 5.045921 2.522015 7.443715 2.084064 2.771824 4.190563 2.148778 3.475690 1.090869 2.755468 4.645920 3.975107 5.835572 5.317581 6.110422 5.109695 3.215903 3.914243 8.293891 9.553937 8.140598 10.561989 9.296720 10.429858 0.000000 11.320399 5.407820 6.505103 5.349343 3.357206 6.329928 2.062544 3.319363 3.917497 2.213655 2.902076 1.087515 2.726819 4.288956 2.758604 5.196683 4.029614 5.091079 5.234836 2.641100 4.149781 7.345092 8.600159 7.354051 9.716480 8.628171 9.711561 1.767358 0.000000 11.204577 4.283501 4.624007 2.741577 2.593295 6.399714 4.636973 5.077676 6.644398 2.155022 2.778712 3.458995 1.091456 3.388887 3.621530 4.550497 4.727604 5.119667 3.547306 5.706908 6.255510 7.341505 8.243682 7.698472 9.361109 8.877962 9.628881 3.710129 3.764931 0.000000 11.524734 5.309127 5.753546 4.208909 3.328609 6.186735 4.114822 4.996146 6.091304 2.175820 2.740860 2.800870 1.091442 3.883427 2.902570 4.846519 4.102188 4.944941 4.620476 4.933865 6.053902 7.327877 8.330038 7.724931 9.557675 9.029900 9.852085 3.213231 2.582295 1.773652 0.000000 12.367786 5.086305 5.996362 4.089298 2.612785 7.487085 4.089371 4.683582 6.269433 2.162063 3.472754 2.692688 1.093203 4.487132 4.135682 5.737612 5.464774 6.149967 4.741523 5.218543 5.933804 8.473160 9.523592 8.671269 10.644790 9.883052 10.789691 2.492308 2.954439 1.774777 1.780230 0.000000 9.918350 5.302448 5.750094 5.055855 4.042378 4.479595 3.098474 4.206059 4.356432 2.667252 2.151459 2.609975 3.111571 3.383492 1.081801 3.833171 2.114944 3.354986 4.730456 3.239872 4.774045 5.646373 6.821699 5.919119 8.036642 7.282390 8.218222 3.611830 2.066816 3.795278 2.591325 3.902923 0.000000 5.952267 3.459330 2.205838 3.694325 5.026428 2.661129 5.713070 5.611378 6.172174 4.793935 3.421531 5.856130 5.578504 2.156359 3.831633 1.080051 3.374956 2.132643 2.622435 6.042347 5.879269 2.671940 3.442311 2.950753 4.259706 3.864839 4.418399 6.745908 6.231876 5.272743 5.787891 6.580158 4.912637 0.000000 10.127029 2.433526 4.286024 3.190751 0.972528 6.538317 2.547122 2.031898 4.171556 1.959805 2.744379 2.472657 3.210214 3.126312 3.933885 4.416326 5.028115 5.211145 2.993405 3.794413 3.254302 7.049080 8.231310 6.733810 9.036843 7.689216 8.778855 2.620123 3.527781 3.529839 4.077875 3.438333 4.282632 5.039922 0.000000 8.264925 6.138118 5.933470 6.058451 5.854885 2.581102 4.848175 5.689414 5.205589 4.668162 3.433504 4.854671 5.193395 3.880176 2.157052 3.384587 1.083381 2.144095 5.390894 4.522781 5.823031 3.851946 4.910078 4.406656 6.174653 5.781111 6.522942 5.925883 4.431202 5.541425 4.654400 6.148659 2.445115 4.266100 5.961535 0.000000 10.388058 6.127964 7.273884 6.793929 4.925176 5.997873 2.130098 3.233299 2.155333 4.022403 3.977107 2.868864 5.042163 5.042615 3.409925 5.489677 4.051165 5.055341 6.185768 1.078718 3.160740 6.797157 8.155204 6.497820 9.115734 7.665424 8.885072 3.588233 2.534922 5.949643 4.879471 5.415013 2.935483 6.456455 4.615931 4.148845 0.000000 9.166984 4.517282 6.272475 6.339121 4.695917 7.010821 3.141643 2.103424 2.154520 4.973476 4.980447 4.482869 6.479486 5.157601 5.462189 5.707258 5.997153 6.084389 5.432549 3.146746 1.079363 7.093423 8.401917 6.157372 8.865669 6.769178 8.125076 4.814046 5.201497 7.014045 6.989457 6.774286 5.766555 6.173371 3.767666 6.629337 4.175310 0.000000 4.889984 7.297121 5.790098 7.237029 8.591372 2.576867 8.655696 8.862202 8.667427 7.976581 6.446717 8.817748 8.493557 5.621906 6.062371 4.253349 4.846716 3.762200 6.391594 8.534002 8.843971 2.143479 1.083314 3.399327 2.158368 3.878667 3.389482 9.848169 8.810904 8.224810 8.279742 9.582759 6.924067 3.840627 8.661008 4.950875 8.567728 9.173210 0.000000 4.882494 5.022343 4.828756 6.131516 6.337354 2.681779 5.522095 5.421069 4.850691 5.937152 4.598029 6.294317 7.118379 3.975780 4.419871 3.021627 3.619193 2.776576 4.850559 5.186285 4.988811 2.154654 3.404250 1.083184 3.882214 2.150942 3.387184 7.275996 6.530275 7.244846 7.182294 8.039301 5.268456 3.045076 5.960099 4.040233 5.528765 5.138867 4.289704 0.000000 2.872564 8.276326 6.774297 8.640465 10.092502 4.521834 10.143997 10.079158 9.797181 9.721900 8.216806 10.544728 10.441478 7.181209 8.026290 5.826030 6.865268 5.637642 7.643475 9.969354 9.855037 3.390844 2.152719 3.881778 1.082728 3.408219 2.154326 11.546234 10.689189 10.142002 10.385892 11.502949 8.959327 5.100559 9.996859 7.043305 10.155768 9.926280 2.493406 4.964936 0.000000 2.870837 6.338532 5.953611 7.717528 8.236553 4.573060 7.625941 7.218925 6.643137 8.111861 6.843057 8.526937 9.337580 5.960597 6.853495 4.980088 6.047049 5.019156 6.389372 7.292379 6.595836 3.390070 3.878189 2.150381 3.407676 1.082715 2.154854 9.427267 8.884644 9.345552 9.516051 10.232661 7.734983 4.514257 7.751693 6.424499 7.748362 6.364481 4.961378 2.480494 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,.535,-1.3442;-1.4229,-1.4249,-2.2444;.0643,-2.7149,-1.3682;-2.0087,-3.0457,-.8901;-3.7263,-1.0082,-.9667;1.9055,-.01,2.1643;-3.4869,1.8575,-.183;-3.1949,1.7287,-1.5063;-2.2918,3.623,-.687;-3.5236,-.5794,.3762;-2.0309,-.5127,.7708;-4.2076,.8078,.5284;-4.2564,-1.5889,1.2633;-.9532,-1.1351,.1013;-1.7147,.2119,1.9294;.3608,-.954,.5489;-.4163,.3896,2.3838;.6276,-.1784,1.6687;-1.1008,-2.065,-1.0906;-2.9343,2.9881,.2856;-2.4772,2.8106,-1.76;2.9752,.1039,1.2878;4.1321,-.6015,1.6016;2.9262,.9477,.1795;5.261,-.4674,.7966;4.0494,1.077,-.6324;5.2042,.3681,-.3139;-5.211,.7237,.1087;-4.2938,1.1208,1.5663;-3.8523,-2.5873,1.0866;-4.1337,-1.344,2.3198;-5.3216,-1.5943,1.0178;-2.5095,.6667,2.5054;1.1821,-1.4279,.0318;-3.4611,-.2849,-1.5603;-.2087,.9676,3.2763;-3.0236,3.3,1.3144;-2.0829,3.0159,-2.7436;4.1442,-1.2491,2.4699;2.0219,1.4979,-.0503;6.1666,-1.0127,1.0309;4.024,1.7291,-1.4963; 0.2896752 0.0942811 0.0880748 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= 3.79D-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 -1769.82390817236 -1769.82390817 1 1.763763765002e+03 -9.506006090585e+03 3.299417920647e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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= 5308416000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 9.68D-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. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 816 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 335.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.759 6.880 282.390 -27.755 -3.540 318.118 430.484 5.211 324.075 -28.872 2.772 379.811 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT151521.300S 2021-09-15T18:08:55.000 -101.55867 -24.71545 -24.71400 -24.71380 -19.17815 -19.12192 -14.41232 -14.35249 -14.31849 -10.43675 -10.25620 -10.25257 -10.25003 -10.24791 -10.24208 -10.23045 -10.22507 -10.21963 -10.20756 -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 -0.90031 -0.88724 -0.85803 -0.84664 -0.80325 -0.79909 -0.77141 -0.76067 -0.73646 -0.72144 -0.71214 -0.65708 -0.64688 -0.64175 -0.63621 -0.61684 -0.61073 -0.60225 -0.59946 -0.59228 -0.57776 -0.55063 -0.54021 -0.53174 -0.50889 -0.50209 -0.49660 -0.49262 -0.48565 -0.47985 -0.47408 -0.46556 -0.46087 -0.45184 -0.44540 -0.44202 -0.43606 -0.43319 -0.43213 -0.42695 -0.41990 -0.41776 -0.41556 -0.41052 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1.88933 1.90673 1.90983 1.92080 1.92578 1.93205 1.93732 1.94140 1.94632 1.95778 1.96024 1.96851 1.97496 1.98567 1.98768 1.99671 2.01807 2.02563 2.02942 2.03667 2.05519 2.05705 2.06663 2.07528 2.08388 2.08728 2.10197 2.11238 2.12078 2.12665 2.14249 2.16235 2.19001 2.19284 2.19362 2.21454 2.23321 2.23712 2.25815 2.26424 2.27364 2.28915 2.31043 2.32274 2.32882 2.32950 2.35625 2.35981 2.38284 2.39909 2.40839 2.41473 2.42236 2.43413 2.44534 2.45120 2.46780 2.47290 2.50333 2.52349 2.52969 2.53342 2.55543 2.57379 2.58395 2.59946 2.60539 2.61280 2.62146 2.62980 2.63543 2.64837 2.66290 2.67488 2.68497 2.69513 2.69716 2.70553 2.71204 2.72381 2.72850 2.74110 2.75563 2.76031 2.76908 2.77668 2.78256 2.79515 2.80800 2.81536 2.81739 2.82959 2.84019 2.84369 2.84552 2.86129 2.86838 2.88389 2.89933 2.90982 2.91431 2.92751 2.93055 2.93637 2.93938 2.95206 2.97098 2.97694 2.98670 3.01499 3.02232 3.03090 3.04268 3.07056 3.08574 3.09364 3.12663 3.13233 3.14016 3.16602 3.17312 3.17976 3.18870 3.19855 3.22314 3.23229 3.23998 3.26541 3.27370 3.33023 3.35608 3.37026 3.40360 3.44204 3.45986 3.49959 3.53638 3.55033 3.55776 3.56411 3.56906 3.61031 3.64631 3.68181 3.68796 3.71585 3.71790 3.74908 3.75668 3.76472 3.77360 3.78607 3.79260 3.80344 3.81192 3.82482 3.83030 3.84147 3.86400 3.90885 3.90978 3.91643 3.93600 3.94580 3.97846 3.98586 4.02693 4.10573 4.10594 4.11791 4.13871 4.14586 4.15187 4.16330 4.18458 4.19179 4.22044 4.23570 4.28599 4.35323 4.46732 4.65767 4.70278 4.81156 4.83277 4.85214 4.92867 4.94414 5.07776 5.14717 5.23677 5.42971 5.43795 5.48800 5.71074 5.88053 6.34773 6.38172 6.40856 6.42254 6.43090 6.47820 6.51167 6.74847 6.75703 9.77490 23.50439 23.54355 23.64091 23.76446 23.88381 23.89943 23.92943 23.94198 23.95271 23.96149 23.97930 23.98512 24.03461 24.04423 24.08875 24.09347 24.17208 24.17742 25.82833 26.12528 26.59552 35.47935 35.53688 35.67325 49.98151 50.00178 66.77067 66.79173 66.84709 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 0.313254 -0.088623 -0.161010 -0.069162 -0.277419 -0.001139 0.180437 -0.282189 -0.227296 0.187989 0.661523 -0.582751 -0.553427 -0.615168 -0.259177 0.812889 -0.523572 -0.969471 0.720346 -0.100857 -0.059144 -0.614541 -0.331247 0.335741 -0.634684 -0.680210 0.949947 0.223422 0.204577 0.185566 0.169932 0.170800 0.160436 0.189374 0.288629 0.166875 0.191987 0.180330 0.170116 0.194717 0.186679 0.185522 -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 0.313254 -0.088623 -0.161010 -0.069162 0.011210 -0.001139 0.180437 -0.282189 -0.227296 0.187989 0.661523 -0.154751 -0.027130 -0.615168 -0.098741 1.002263 -0.356697 -0.969471 0.720346 0.091131 0.121186 -0.614541 -0.161131 0.530458 -0.448005 -0.494688 0.949947 0.00000 -1.22791988e+00 7.88009572e-01 2.61562581e+00 4.04758769e+02 6.87957741e+00 2.82390414e+02 -2.77550966e+01 -3.53964863e+00 3.18118057e+02 -15.4693 -3.8357 -0.0014 -0.0009 -0.0007 4.2878 8.5217 15.9040 21.3090 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 -10.3104 14.3796 21.1943 35.4512 45.3827 55.1123 90.1920 97.3204 108.4503 131.3293 160.1697 173.3545 181.6987 205.8639 230.6007 245.6982 261.9386 267.1982 297.2108 310.0067 330.9177 345.0520 356.0533 370.5225 389.0557 416.3181 425.7980 433.7799 462.0196 479.6737 503.5137 506.5518 530.5765 569.6117 578.3575 584.3164 613.3352 631.8929 640.3382 658.2267 666.7748 686.5455 688.2928 706.3666 728.3053 744.0887 757.6023 776.2416 825.9893 832.2001 851.1047 863.2812 879.0127 887.1113 905.2796 915.1051 933.7017 947.4854 955.9922 962.3527 981.5756 990.8532 992.8721 1024.5609 1034.3470 1038.6942 1067.6967 1074.2637 1091.4194 1094.0530 1122.8321 1132.8725 1144.9943 1147.8942 1171.0519 1188.0324 1198.8986 1219.2904 1228.1741 1244.7527 1248.9608 1271.0462 1292.8594 1312.2492 1321.0097 1323.9036 1328.6275 1332.1944 1364.7268 1380.7981 1410.4378 1419.0938 1428.3487 1438.7759 1472.9040 1481.9729 1489.2102 1493.9253 1510.9729 1530.1849 1532.7860 1611.9302 1619.2117 1630.3853 1647.0006 3038.6605 3087.2872 3111.3604 3125.1005 3152.9842 3191.7243 3192.0033 3193.4827 3205.3774 3206.5522 3207.0643 3225.3678 3250.4012 3260.9734 3642.5776 8.0562 9.1846 8.1274 5.5451 6.5930 5.6558 9.6148 6.2946 8.9107 5.7148 6.3106 5.8174 6.4175 5.4703 4.3422 2.2521 1.9931 4.9421 8.5561 6.3273 5.6804 5.7420 6.8679 7.3836 4.5767 4.0315 3.0171 6.2996 3.2097 4.2910 4.3830 4.9295 4.5960 4.7969 5.0026 2.9657 1.2292 5.2080 6.8150 3.9537 5.7164 7.6117 3.4768 4.7119 4.1127 7.3451 4.7005 4.3591 1.2610 4.1047 1.5886 1.7894 1.5029 2.5450 1.4195 1.5808 5.8360 2.1688 6.2138 1.3705 1.3459 1.3485 1.8189 3.7663 4.2270 5.1878 7.9004 3.7458 2.9913 4.4978 2.5617 1.3119 2.1015 1.9374 1.5168 1.5953 1.9405 2.3689 1.7515 3.3167 3.2875 5.6642 2.6227 6.1448 1.4687 1.8840 3.3365 2.8260 1.6479 1.8357 1.2693 1.4830 3.0406 3.1675 1.1203 2.2358 1.1394 1.3120 2.2129 3.4681 2.3170 6.9290 6.2251 6.7762 5.6993 1.0357 1.0644 1.1020 1.1037 1.1036 1.0898 1.0895 1.0898 1.0957 1.0963 1.0937 1.0912 1.0972 1.1008 1.0671 0.0005 0.0011 0.0022 0.0041 0.0080 0.0101 0.0461 0.0351 0.0617 0.0581 0.0954 0.1030 0.1248 0.1366 0.1360 0.0801 0.0806 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1769.8239082 6.436E-9 3.025E-6 0.3085661 0.3308088 -1769.4930993 -1769.4921551 -1769.5689957 -6.8193359,-0.2103037,7.0296396,13.5672397,-7.6313976,-4.6048393 C01 [X(C18H15Cl1F3N3O2)] 0.5945754 1.5748533 -2.4772085 -0.6792421 -0.2413431 0.4326199 -0.2550447 -0.2142426 0.1658539 0.4904929 0.1768824 -0.497819 -0.4469052 -0.002407 -0.188593 -0.0049248 -0.5640091 -0.1164499 -0.2481174 -0.1035348 -1.2128128 -0.6381694 -0.3049859 0.0305808 -0.313873 -0.9949097 0.2131955 0.0293759 0.2439842 -0.4863893 -1.0605801 0.3572184 0.0800579 0.415716 -0.6430762 0.0196097 0.0930283 0.0226224 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Gaussian 16 15-Sep-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 CONF36 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 2673.0521674039 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 -0.0495713248 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.337023 0.000000 7.326350 2.154841 0.000000 9.362679 2.191869 2.152913 0.000000 10.477726 2.666777 4.176350 2.665981 0.000000 5.910223 5.702393 4.815106 5.819429 6.520469 0.000000 10.269116 4.391344 5.909473 5.169797 2.980593 6.170493 0.000000 9.898763 3.691913 5.512388 4.958025 2.839770 6.519983 1.361230 0.000000 9.464211 5.353676 6.795823 6.677791 4.856323 6.240644 2.190682 2.252777 0.000000 10.358731 3.463444 4.524997 3.159285 1.424210 5.744251 2.500551 2.996557 4.506433 0.000000 8.977030 3.208302 3.716765 3.029057 2.477641 4.205917 2.940654 3.400553 4.392827 1.545406 0.000000 11.001919 4.519772 5.852815 4.658044 2.401036 6.380879 1.458554 2.452243 3.615613 1.554215 2.557507 0.000000 11.394323 4.512148 5.182706 3.436794 2.364533 6.424480 3.815981 4.450153 5.901445 1.530670 2.520668 2.507357 0.000000 7.898603 2.409799 2.385440 2.397391 2.974363 3.700514 3.931426 3.976300 5.005245 2.644112 1.413155 3.814301 3.530929 0.000000 8.969950 4.492819 4.754477 4.318375 3.731326 3.634570 3.211058 4.036792 4.337511 2.512134 1.402688 2.921117 3.185462 2.395064 0.000000 6.716225 3.347544 2.619901 3.472811 4.359380 2.426271 4.821293 4.905467 5.432531 3.906224 2.442161 4.896448 4.715094 1.399880 2.751887 0.000000 7.973387 5.072080 4.893468 5.005498 4.912756 2.366187 4.262780 4.964496 4.837563 3.824155 2.454101 4.241627 4.462727 2.796871 1.386956 2.403337 0.000000 6.754202 4.590304 3.996696 4.660322 5.156561 1.380946 4.950035 5.322521 5.340704 4.366194 2.825872 5.064856 5.099740 2.422958 2.388864 1.388028 1.387038 0.000000 8.160551 1.358217 1.362642 1.351380 2.832865 4.884191 4.680066 4.353169 5.825308 3.198151 2.596014 4.530615 3.965477 1.518927 3.831662 2.461413 4.308676 3.762998 0.000000 10.007791 5.306593 6.652063 6.216565 4.262127 5.995140 1.342771 2.205605 1.327368 3.616971 3.647865 2.536480 4.863385 4.578133 3.449150 5.144614 4.182675 4.962575 5.548782 0.000000 9.396685 4.391569 6.094533 5.939102 4.095490 6.524141 2.101197 1.322872 1.358593 4.141376 4.201031 3.498933 5.626896 4.621238 4.576779 5.249549 5.223035 5.507333 5.110188 2.103620 0.000000 4.524735 5.844404 4.844927 6.285071 7.157448 1.387632 6.855398 6.965380 6.635109 6.597869 5.070327 7.257085 7.427126 4.286586 4.734790 2.915493 3.575677 2.394990 5.193704 6.651692 6.807642 0.000000 4.026265 6.806404 5.461945 7.063349 8.277343 2.371497 8.202379 8.292906 8.021795 7.753088 6.219293 8.525734 8.453127 5.328678 5.912120 3.931225 4.720374 3.530504 6.064017 8.034302 8.162403 1.390805 0.000000 4.026468 5.515328 4.898974 6.437676 7.028097 2.428697 6.487400 6.396802 5.927499 6.630993 5.201414 7.143717 7.694047 4.403778 5.014108 3.214638 4.042674 2.961327 5.187070 6.206444 6.035613 1.393815 2.424129 0.000000 2.731831 7.405350 6.061648 7.895610 9.174572 3.652316 9.104407 9.034833 8.716486 8.795352 7.292074 9.557905 9.594618 6.288495 7.099653 4.930523 5.957032 4.723614 6.825423 8.908697 8.784164 2.406797 1.393052 2.799060 0.000000 2.731620 6.229302 5.549863 7.332336 8.057326 3.687714 7.589861 7.325815 6.833388 7.817326 6.439364 8.342543 8.926730 5.518792 6.366745 4.373315 5.432555 4.310411 6.050333 7.298402 6.846381 2.405785 2.795490 1.391886 2.428016 0.000000 1.767277 7.131628 6.085633 8.000696 9.059436 4.143167 8.818739 8.591716 8.180677 8.806131 7.368749 9.459674 9.788771 6.351764 7.275138 5.094170 6.234473 5.017421 6.802648 8.570835 8.189080 2.757463 2.399706 2.401808 1.390825 1.392004 0.000000 11.931634 4.950120 6.467892 5.045921 2.522015 7.443715 2.084064 2.771824 4.190563 2.148778 3.475690 1.090869 2.755468 4.645920 3.975107 5.835572 5.317581 6.110422 5.109695 3.215903 3.914243 8.293891 9.553937 8.140598 10.561989 9.296720 10.429858 0.000000 11.320399 5.407820 6.505103 5.349343 3.357206 6.329928 2.062544 3.319363 3.917497 2.213655 2.902076 1.087515 2.726819 4.288956 2.758604 5.196683 4.029614 5.091079 5.234836 2.641100 4.149781 7.345092 8.600159 7.354051 9.716480 8.628171 9.711561 1.767358 0.000000 11.204577 4.283501 4.624007 2.741577 2.593295 6.399714 4.636973 5.077676 6.644398 2.155022 2.778712 3.458995 1.091456 3.388887 3.621530 4.550497 4.727604 5.119667 3.547306 5.706908 6.255510 7.341505 8.243682 7.698472 9.361109 8.877962 9.628881 3.710129 3.764931 0.000000 11.524734 5.309127 5.753546 4.208909 3.328609 6.186735 4.114822 4.996146 6.091304 2.175820 2.740860 2.800870 1.091442 3.883427 2.902570 4.846519 4.102188 4.944941 4.620476 4.933865 6.053902 7.327877 8.330038 7.724931 9.557675 9.029900 9.852085 3.213231 2.582295 1.773652 0.000000 12.367786 5.086305 5.996362 4.089298 2.612785 7.487085 4.089371 4.683582 6.269433 2.162063 3.472754 2.692688 1.093203 4.487132 4.135682 5.737612 5.464774 6.149967 4.741523 5.218543 5.933804 8.473160 9.523592 8.671269 10.644790 9.883052 10.789691 2.492308 2.954439 1.774777 1.780230 0.000000 9.918350 5.302448 5.750094 5.055855 4.042378 4.479595 3.098474 4.206059 4.356432 2.667252 2.151459 2.609975 3.111571 3.383492 1.081801 3.833171 2.114944 3.354986 4.730456 3.239872 4.774045 5.646373 6.821699 5.919119 8.036642 7.282390 8.218222 3.611830 2.066816 3.795278 2.591325 3.902923 0.000000 5.952267 3.459330 2.205838 3.694325 5.026428 2.661129 5.713070 5.611378 6.172174 4.793935 3.421531 5.856130 5.578504 2.156359 3.831633 1.080051 3.374956 2.132643 2.622435 6.042347 5.879269 2.671940 3.442311 2.950753 4.259706 3.864839 4.418399 6.745908 6.231876 5.272743 5.787891 6.580158 4.912637 0.000000 10.127029 2.433526 4.286024 3.190751 0.972528 6.538317 2.547122 2.031898 4.171556 1.959805 2.744379 2.472657 3.210214 3.126312 3.933885 4.416326 5.028115 5.211145 2.993405 3.794413 3.254302 7.049080 8.231310 6.733810 9.036843 7.689216 8.778855 2.620123 3.527781 3.529839 4.077875 3.438333 4.282632 5.039922 0.000000 8.264925 6.138118 5.933470 6.058451 5.854885 2.581102 4.848175 5.689414 5.205589 4.668162 3.433504 4.854671 5.193395 3.880176 2.157052 3.384587 1.083381 2.144095 5.390894 4.522781 5.823031 3.851946 4.910078 4.406656 6.174653 5.781111 6.522942 5.925883 4.431202 5.541425 4.654400 6.148659 2.445115 4.266100 5.961535 0.000000 10.388058 6.127964 7.273884 6.793929 4.925176 5.997873 2.130098 3.233299 2.155333 4.022403 3.977107 2.868864 5.042163 5.042615 3.409925 5.489677 4.051165 5.055341 6.185768 1.078718 3.160740 6.797157 8.155204 6.497820 9.115734 7.665424 8.885072 3.588233 2.534922 5.949643 4.879471 5.415013 2.935483 6.456455 4.615931 4.148845 0.000000 9.166984 4.517282 6.272475 6.339121 4.695917 7.010821 3.141643 2.103424 2.154520 4.973476 4.980447 4.482869 6.479486 5.157601 5.462189 5.707258 5.997153 6.084389 5.432549 3.146746 1.079363 7.093423 8.401917 6.157372 8.865669 6.769178 8.125076 4.814046 5.201497 7.014045 6.989457 6.774286 5.766555 6.173371 3.767666 6.629337 4.175310 0.000000 4.889984 7.297121 5.790098 7.237029 8.591372 2.576867 8.655696 8.862202 8.667427 7.976581 6.446717 8.817748 8.493557 5.621906 6.062371 4.253349 4.846716 3.762200 6.391594 8.534002 8.843971 2.143479 1.083314 3.399327 2.158368 3.878667 3.389482 9.848169 8.810904 8.224810 8.279742 9.582759 6.924067 3.840627 8.661008 4.950875 8.567728 9.173210 0.000000 4.882494 5.022343 4.828756 6.131516 6.337354 2.681779 5.522095 5.421069 4.850691 5.937152 4.598029 6.294317 7.118379 3.975780 4.419871 3.021627 3.619193 2.776576 4.850559 5.186285 4.988811 2.154654 3.404250 1.083184 3.882214 2.150942 3.387184 7.275996 6.530275 7.244846 7.182294 8.039301 5.268456 3.045076 5.960099 4.040233 5.528765 5.138867 4.289704 0.000000 2.872564 8.276326 6.774297 8.640465 10.092502 4.521834 10.143997 10.079158 9.797181 9.721900 8.216806 10.544728 10.441478 7.181209 8.026290 5.826030 6.865268 5.637642 7.643475 9.969354 9.855037 3.390844 2.152719 3.881778 1.082728 3.408219 2.154326 11.546234 10.689189 10.142002 10.385892 11.502949 8.959327 5.100559 9.996859 7.043305 10.155768 9.926280 2.493406 4.964936 0.000000 2.870837 6.338532 5.953611 7.717528 8.236553 4.573060 7.625941 7.218925 6.643137 8.111861 6.843057 8.526937 9.337580 5.960597 6.853495 4.980088 6.047049 5.019156 6.389372 7.292379 6.595836 3.390070 3.878189 2.150381 3.407676 1.082715 2.154854 9.427267 8.884644 9.345552 9.516051 10.232661 7.734983 4.514257 7.751693 6.424499 7.748362 6.364481 4.961378 2.480494 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,.535,-1.3442;-1.4229,-1.4249,-2.2444;.0643,-2.7149,-1.3682;-2.0087,-3.0457,-.8901;-3.7263,-1.0082,-.9667;1.9055,-.01,2.1643;-3.4869,1.8575,-.183;-3.1949,1.7287,-1.5063;-2.2918,3.623,-.687;-3.5236,-.5794,.3762;-2.0309,-.5127,.7708;-4.2076,.8078,.5284;-4.2564,-1.5889,1.2633;-.9532,-1.1351,.1013;-1.7147,.2119,1.9294;.3608,-.954,.5489;-.4163,.3896,2.3838;.6276,-.1784,1.6687;-1.1008,-2.065,-1.0906;-2.9343,2.9881,.2856;-2.4772,2.8106,-1.76;2.9752,.1039,1.2878;4.1321,-.6015,1.6016;2.9262,.9477,.1795;5.261,-.4674,.7966;4.0494,1.077,-.6324;5.2042,.3681,-.3139;-5.211,.7237,.1087;-4.2938,1.1208,1.5663;-3.8523,-2.5873,1.0866;-4.1337,-1.344,2.3198;-5.3216,-1.5943,1.0178;-2.5095,.6667,2.5054;1.1821,-1.4279,.0318;-3.4611,-.2849,-1.5603;-.2087,.9676,3.2763;-3.0236,3.3,1.3144;-2.0829,3.0159,-2.7436;4.1442,-1.2491,2.4699;2.0219,1.4979,-.0503;6.1666,-1.0127,1.0309;4.024,1.7291,-1.4963; 0.2896752 0.0942811 0.0880748 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= 3.79D-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 -1769.82390817259 -1769.82390817254 0.000000000046 -1769.82390817 2 1.763763764527e+03 -9.506006090456e+03 3.299417920992e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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. PT2058.600S 2021-09-15T18:10:08.000 -101.55867 -24.71545 -24.71400 -24.71380 -19.17815 -19.12192 -14.41232 -14.35249 -14.31849 -10.43675 -10.25620 -10.25257 -10.25003 -10.24791 -10.24208 -10.23045 -10.22507 -10.21963 -10.20756 -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 -0.90031 -0.88724 -0.85803 -0.84664 -0.80325 -0.79909 -0.77141 -0.76067 -0.73646 -0.72144 -0.71214 -0.65708 -0.64688 -0.64175 -0.63621 -0.61684 -0.61073 -0.60225 -0.59946 -0.59228 -0.57776 -0.55063 -0.54021 -0.53174 -0.50889 -0.50209 -0.49660 -0.49262 -0.48565 -0.47985 -0.47408 -0.46556 -0.46087 -0.45184 -0.44540 -0.44202 -0.43606 -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 -0.36294 -0.35235 -0.33280 -0.32708 -0.32265 -0.30737 -0.30010 -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 0.04069 0.04253 0.04584 0.05053 0.05183 0.05691 0.05782 0.06278 0.06573 0.06847 0.06963 0.07223 0.07903 0.08303 0.08437 0.08854 0.09106 0.09414 0.09584 0.09882 0.10526 0.10778 0.11192 0.11286 0.11507 0.11627 0.11993 0.12418 0.12926 0.13001 0.13276 0.13737 0.13911 0.14278 0.14703 0.14739 0.15035 0.15069 0.15459 0.15740 0.16067 0.16271 0.16700 0.16966 0.17222 0.17441 0.17939 0.18162 0.18504 0.18520 0.18711 0.19065 0.19077 0.19402 0.19687 0.19880 0.20345 0.20442 0.20618 0.20882 0.21112 0.21384 0.21775 0.21827 0.21932 0.22231 0.22336 0.22909 0.23229 0.23487 0.23593 0.23811 0.24030 0.24208 0.24422 0.24809 0.25189 0.25365 0.25681 0.25766 0.25887 0.26243 0.26748 0.27186 0.27475 0.27630 0.27790 0.28180 0.28329 0.28487 0.28827 0.29059 0.29353 0.29602 0.30208 0.30917 0.31246 0.31393 0.31700 0.32069 0.32401 0.32586 0.33084 0.33280 0.33408 0.33815 0.33987 0.34498 0.34887 0.35136 0.35333 0.35999 0.36502 0.36598 0.37120 0.37437 0.37879 0.38361 0.38932 0.39246 0.39513 0.39952 0.40476 0.41617 0.41817 0.41912 0.42235 0.43280 0.43567 0.43912 0.44366 0.44980 0.45546 0.45652 0.46023 0.46231 0.46394 0.47026 0.47849 0.48750 0.49570 0.49754 0.50957 0.51520 0.52223 0.52475 0.52953 0.53496 0.53831 0.55013 0.56250 0.57097 0.57166 0.58005 0.58433 0.58814 0.59132 0.59472 0.60030 0.60855 0.61111 0.61531 0.62178 0.62651 0.62695 0.63402 0.63972 0.64635 0.65134 0.65559 0.65764 0.66715 0.67124 0.67451 0.67549 0.68781 0.69004 0.70062 0.70257 0.70603 0.71024 0.71462 0.72032 0.72104 0.73093 0.73390 0.73482 0.74136 0.74504 0.74832 0.75300 0.76046 0.76162 0.76525 0.77299 0.78175 0.78795 0.79005 0.79740 0.80515 0.80788 0.82723 0.83714 0.84448 0.84514 0.85230 0.85410 0.85934 0.86112 0.86407 0.87154 0.87484 0.87983 0.88439 0.88836 0.90061 0.90550 0.91606 0.92435 0.92878 0.93346 0.93944 0.94363 0.95025 0.95737 0.96467 0.96945 0.97948 0.98380 0.98844 0.99995 1.00418 1.01267 1.02039 1.02591 1.03195 1.03737 1.04681 1.05553 1.05879 1.06765 1.07872 1.09096 1.09125 1.09247 1.10069 1.11061 1.11540 1.12964 1.13293 1.14205 1.14743 1.16023 1.16915 1.18273 1.19865 1.20600 1.20900 1.21506 1.23590 1.26018 1.26847 1.28576 1.28906 1.29508 1.30303 1.30825 1.31120 1.33235 1.33446 1.34503 1.36131 1.36323 1.37315 1.39022 1.40632 1.41601 1.42377 1.43064 1.44702 1.45277 1.46609 1.47078 1.47865 1.48341 1.49068 1.50014 1.50284 1.50726 1.51297 1.51930 1.52779 1.53277 1.53625 1.54137 1.54480 1.55124 1.56024 1.57307 1.57902 1.58491 1.59763 1.59779 1.60974 1.61475 1.61986 1.62857 1.63421 1.63769 1.65655 1.66283 1.66645 1.67104 1.67580 1.68067 1.68583 1.70380 1.71191 1.71830 1.72153 1.73018 1.73469 1.74670 1.75540 1.76535 1.76756 1.77428 1.77712 1.79255 1.79551 1.81880 1.83358 1.84035 1.84715 1.85748 1.85999 1.87115 1.88574 1.88933 1.90673 1.90983 1.92080 1.92578 1.93205 1.93732 1.94140 1.94632 1.95778 1.96024 1.96851 1.97496 1.98567 1.98768 1.99671 2.01807 2.02563 2.02942 2.03667 2.05519 2.05705 2.06663 2.07528 2.08388 2.08728 2.10197 2.11238 2.12078 2.12665 2.14249 2.16235 2.19001 2.19284 2.19362 2.21454 2.23321 2.23712 2.25815 2.26424 2.27364 2.28915 2.31043 2.32274 2.32882 2.32950 2.35625 2.35981 2.38284 2.39909 2.40839 2.41473 2.42236 2.43413 2.44534 2.45120 2.46780 2.47290 2.50333 2.52349 2.52969 2.53342 2.55543 2.57379 2.58395 2.59946 2.60539 2.61280 2.62146 2.62980 2.63543 2.64837 2.66290 2.67488 2.68497 2.69513 2.69716 2.70553 2.71204 2.72381 2.72850 2.74110 2.75563 2.76031 2.76908 2.77668 2.78256 2.79515 2.80800 2.81536 2.81739 2.82959 2.84019 2.84369 2.84552 2.86129 2.86838 2.88389 2.89933 2.90982 2.91431 2.92751 2.93055 2.93637 2.93938 2.95206 2.97098 2.97694 2.98670 3.01499 3.02232 3.03090 3.04268 3.07056 3.08574 3.09364 3.12663 3.13233 3.14016 3.16602 3.17312 3.17976 3.18870 3.19855 3.22314 3.23229 3.23998 3.26541 3.27370 3.33023 3.35608 3.37026 3.40360 3.44204 3.45986 3.49959 3.53638 3.55033 3.55776 3.56411 3.56906 3.61031 3.64631 3.68181 3.68796 3.71585 3.71790 3.74908 3.75668 3.76472 3.77360 3.78607 3.79260 3.80344 3.81192 3.82482 3.83030 3.84147 3.86400 3.90885 3.90978 3.91643 3.93600 3.94580 3.97846 3.98586 4.02693 4.10573 4.10594 4.11791 4.13871 4.14586 4.15187 4.16330 4.18458 4.19179 4.22044 4.23570 4.28599 4.35323 4.46732 4.65767 4.70278 4.81156 4.83277 4.85214 4.92867 4.94414 5.07776 5.14717 5.23677 5.42971 5.43795 5.48800 5.71074 5.88053 6.34773 6.38172 6.40856 6.42254 6.43090 6.47820 6.51167 6.74847 6.75703 9.77490 23.50439 23.54355 23.64091 23.76446 23.88381 23.89943 23.92943 23.94198 23.95271 23.96149 23.97930 23.98512 24.03461 24.04423 24.08875 24.09347 24.17208 24.17742 25.82833 26.12528 26.59552 35.47935 35.53688 35.67325 49.98151 50.00178 66.77067 66.79173 66.84709 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 0.313254 -0.088623 -0.161010 -0.069162 -0.277419 -0.001139 0.180437 -0.282189 -0.227296 0.187989 0.661523 -0.582751 -0.553427 -0.615168 -0.259177 0.812889 -0.523572 -0.969471 0.720346 -0.100857 -0.059144 -0.614541 -0.331247 0.335741 -0.634684 -0.680210 0.949947 0.223422 0.204577 0.185566 0.169932 0.170800 0.160436 0.189374 0.288629 0.166875 0.191988 0.180330 0.170116 0.194718 0.186679 0.185522 -0.00000 -3.1211 2.0029 6.6483 7.6126 -160.3124 -179.5872 -157.4992 -13.9661 -14.7142 -2.7240 5.4872 -13.7876 8.3004 -13.9661 -14.7142 -2.7240 -177.6937 -85.8857 -23.3846 21.8461 -13.5211 108.1487 -25.5174 15.8946 16.9184 -24.2454 -12087.7344 -3025.9257 -1738.4358 -344.2232 20.3916 123.4588 92.5287 -16.9941 40.0952 -2440.5007 -2237.9924 -683.8911 -25.4126 -68.0776 -53.1596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 PAULAPLA 2021-09-15T00:00:00.000 0 Wavefunction mefentrifluconazole CONF36 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8239082 RMSD=3.009e-09 Dipole=0.5945751,1.574853,-2.4772082 Quadrupole=-6.8193346,-0.2103063,7.029641,13.5672395,-7.6313959,-4.604838 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.1755105818 -2.1153621885 1.6379296535 0 2.0928980188 -1.0728805794 1.8672939703 0 1.0850761197 -2.6712798759 0.831555947 0 3.0797321766 -2.1355675956 0.2237778877 0 3.9535867565 0.3551276954 0.5983061204 0 -1.9477142848 -0.333885586 -2.0880350295 0 2.6276178469 3.0128927863 0.3492573315 0 2.5359974136 2.5851849145 1.6382952307 0 0.9376191368 4.1126307086 1.2057446208 0 3.4766907231 0.8779784209 -0.6376429076 0 2.0271826191 0.4476442851 -0.9570443174 0 3.6004196539 2.4255617395 -0.5651161722 0 4.4285941999 0.3587343806 -1.7180213294 0 1.3166456786 -0.6231959375 -0.3692989309 0 1.3576986717 1.1716193526 -1.9546332071 0 -0.0131677824 -0.874579201 -0.7271642661 0 0.0429725672 0.9238976348 -2.3203873203 0 -0.6510771142 -0.0915919485 -1.6793326077 0 1.9063931598 -1.6026962279 0.6306596741 0 1.6631236904 3.9164011158 0.1116495285 0 1.508406058 3.2729320618 2.108453941 0 -2.8932013031 -0.7584417831 -1.1653607464 0 -3.7466607296 -1.7847104769 -1.5561534948 0 -3.0376514031 -0.135905561 0.0733095787 0 -4.7616124938 -2.2017841137 -0.6979480475 0 -4.0448609046 -0.5561963447 0.9371569149 0 -4.895639891 -1.5842765191 0.5410497316 0 4.6043855221 2.6552994918 -0.2055771064 0 3.4639140417 2.9024845499 -1.5328972279 0 4.4282154627 -0.7326704753 -1.7074695665 0 4.1205811711 0.6989633962 -2.7082827633 0 5.4442791886 0.7100788553 -1.5179383706 0 1.8750200923 1.9699838739 -2.4696929264 0 -0.5540745665 -1.6913199345 -0.272340077 0 3.5086806126 0.8296189561 1.3213043046 0 -0.4464323552 1.5130128943 -3.0866380815 0 1.5308079892 4.3921305255 -0.847416186 0 1.1681201756 3.1654516493 3.1271188886 0 -3.6138803727 -2.2503947285 -2.5252133135 0 -2.3716939672 0.6676387121 0.3633176659 0 -5.4310008132 -3.0005747972 -0.9914666865 0 -4.1674172695 -0.0808007026 1.9021705451 Gaussian 16 15-Sep-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:-6.1755,-2.1154,1.6379;2.0929,-1.0729,1.8673;1.0851,-2.6713,.8316;3.0797,-2.1356,.2238;3.9536,.3551,.5983;-1.9477,-.3339,-2.088;2.6276,3.0129,.3493;2.536,2.5852,1.6383;.9376,4.1126,1.2057;3.4767,.878,-.6376;2.0272,.4476,-.957;3.6004,2.4256,-.5651;4.4286,.3587,-1.718;1.3166,-.6232,-.3693;1.3577,1.1716,-1.9546;-.0132,-.8746,-.7272;.043,.9239,-2.3204;-.6511,-.0916,-1.6793;1.9064,-1.6027,.6307;1.6631,3.9164,.1116;1.5084,3.2729,2.1085;-2.8932,-.7584,-1.1654;-3.7467,-1.7847,-1.5562;-3.0377,-.1359,.0733;-4.7616,-2.2018,-.6979;-4.0449,-.5562,.9372;-4.8956,-1.5843,.5411;4.6044,2.6553,-.2056;3.4639,2.9025,-1.5329;4.4282,-.7327,-1.7075;4.1206,.699,-2.7083;5.4443,.7101,-1.5179;1.875,1.97,-2.4697;-.5541,-1.6913,-.2723;3.5087,.8296,1.3213;-.4464,1.513,-3.0866;1.5308,4.3921,-.8474;1.1681,3.1655,3.1271;-3.6139,-2.2504,-2.5252;-2.3717,.6676,.3633;-5.431,-3.0006,-.9915;-4.1674,-.0808,1.9022; 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 CONF36 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 2673.0521674039 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 -0.0495713248 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.337023 0.000000 7.326350 2.154841 0.000000 9.362679 2.191869 2.152913 0.000000 10.477726 2.666777 4.176350 2.665981 0.000000 5.910223 5.702393 4.815106 5.819429 6.520469 0.000000 10.269116 4.391344 5.909473 5.169797 2.980593 6.170493 0.000000 9.898763 3.691913 5.512388 4.958025 2.839770 6.519983 1.361230 0.000000 9.464211 5.353676 6.795823 6.677791 4.856323 6.240644 2.190682 2.252777 0.000000 10.358731 3.463444 4.524997 3.159285 1.424210 5.744251 2.500551 2.996557 4.506433 0.000000 8.977030 3.208302 3.716765 3.029057 2.477641 4.205917 2.940654 3.400553 4.392827 1.545406 0.000000 11.001919 4.519772 5.852815 4.658044 2.401036 6.380879 1.458554 2.452243 3.615613 1.554215 2.557507 0.000000 11.394323 4.512148 5.182706 3.436794 2.364533 6.424480 3.815981 4.450153 5.901445 1.530670 2.520668 2.507357 0.000000 7.898603 2.409799 2.385440 2.397391 2.974363 3.700514 3.931426 3.976300 5.005245 2.644112 1.413155 3.814301 3.530929 0.000000 8.969950 4.492819 4.754477 4.318375 3.731326 3.634570 3.211058 4.036792 4.337511 2.512134 1.402688 2.921117 3.185462 2.395064 0.000000 6.716225 3.347544 2.619901 3.472811 4.359380 2.426271 4.821293 4.905467 5.432531 3.906224 2.442161 4.896448 4.715094 1.399880 2.751887 0.000000 7.973387 5.072080 4.893468 5.005498 4.912756 2.366187 4.262780 4.964496 4.837563 3.824155 2.454101 4.241627 4.462727 2.796871 1.386956 2.403337 0.000000 6.754202 4.590304 3.996696 4.660322 5.156561 1.380946 4.950035 5.322521 5.340704 4.366194 2.825872 5.064856 5.099740 2.422958 2.388864 1.388028 1.387038 0.000000 8.160551 1.358217 1.362642 1.351380 2.832865 4.884191 4.680066 4.353169 5.825308 3.198151 2.596014 4.530615 3.965477 1.518927 3.831662 2.461413 4.308676 3.762998 0.000000 10.007791 5.306593 6.652063 6.216565 4.262127 5.995140 1.342771 2.205605 1.327368 3.616971 3.647865 2.536480 4.863385 4.578133 3.449150 5.144614 4.182675 4.962575 5.548782 0.000000 9.396685 4.391569 6.094533 5.939102 4.095490 6.524141 2.101197 1.322872 1.358593 4.141376 4.201031 3.498933 5.626896 4.621238 4.576779 5.249549 5.223035 5.507333 5.110188 2.103620 0.000000 4.524735 5.844404 4.844927 6.285071 7.157448 1.387632 6.855398 6.965380 6.635109 6.597869 5.070327 7.257085 7.427126 4.286586 4.734790 2.915493 3.575677 2.394990 5.193704 6.651692 6.807642 0.000000 4.026265 6.806404 5.461945 7.063349 8.277343 2.371497 8.202379 8.292906 8.021795 7.753088 6.219293 8.525734 8.453127 5.328678 5.912120 3.931225 4.720374 3.530504 6.064017 8.034302 8.162403 1.390805 0.000000 4.026468 5.515328 4.898974 6.437676 7.028097 2.428697 6.487400 6.396802 5.927499 6.630993 5.201414 7.143717 7.694047 4.403778 5.014108 3.214638 4.042674 2.961327 5.187070 6.206444 6.035613 1.393815 2.424129 0.000000 2.731831 7.405350 6.061648 7.895610 9.174572 3.652316 9.104407 9.034833 8.716486 8.795352 7.292074 9.557905 9.594618 6.288495 7.099653 4.930523 5.957032 4.723614 6.825423 8.908697 8.784164 2.406797 1.393052 2.799060 0.000000 2.731620 6.229302 5.549863 7.332336 8.057326 3.687714 7.589861 7.325815 6.833388 7.817326 6.439364 8.342543 8.926730 5.518792 6.366745 4.373315 5.432555 4.310411 6.050333 7.298402 6.846381 2.405785 2.795490 1.391886 2.428016 0.000000 1.767277 7.131628 6.085633 8.000696 9.059436 4.143167 8.818739 8.591716 8.180677 8.806131 7.368749 9.459674 9.788771 6.351764 7.275138 5.094170 6.234473 5.017421 6.802648 8.570835 8.189080 2.757463 2.399706 2.401808 1.390825 1.392004 0.000000 11.931634 4.950120 6.467892 5.045921 2.522015 7.443715 2.084064 2.771824 4.190563 2.148778 3.475690 1.090869 2.755468 4.645920 3.975107 5.835572 5.317581 6.110422 5.109695 3.215903 3.914243 8.293891 9.553937 8.140598 10.561989 9.296720 10.429858 0.000000 11.320399 5.407820 6.505103 5.349343 3.357206 6.329928 2.062544 3.319363 3.917497 2.213655 2.902076 1.087515 2.726819 4.288956 2.758604 5.196683 4.029614 5.091079 5.234836 2.641100 4.149781 7.345092 8.600159 7.354051 9.716480 8.628171 9.711561 1.767358 0.000000 11.204577 4.283501 4.624007 2.741577 2.593295 6.399714 4.636973 5.077676 6.644398 2.155022 2.778712 3.458995 1.091456 3.388887 3.621530 4.550497 4.727604 5.119667 3.547306 5.706908 6.255510 7.341505 8.243682 7.698472 9.361109 8.877962 9.628881 3.710129 3.764931 0.000000 11.524734 5.309127 5.753546 4.208909 3.328609 6.186735 4.114822 4.996146 6.091304 2.175820 2.740860 2.800870 1.091442 3.883427 2.902570 4.846519 4.102188 4.944941 4.620476 4.933865 6.053902 7.327877 8.330038 7.724931 9.557675 9.029900 9.852085 3.213231 2.582295 1.773652 0.000000 12.367786 5.086305 5.996362 4.089298 2.612785 7.487085 4.089371 4.683582 6.269433 2.162063 3.472754 2.692688 1.093203 4.487132 4.135682 5.737612 5.464774 6.149967 4.741523 5.218543 5.933804 8.473160 9.523592 8.671269 10.644790 9.883052 10.789691 2.492308 2.954439 1.774777 1.780230 0.000000 9.918350 5.302448 5.750094 5.055855 4.042378 4.479595 3.098474 4.206059 4.356432 2.667252 2.151459 2.609975 3.111571 3.383492 1.081801 3.833171 2.114944 3.354986 4.730456 3.239872 4.774045 5.646373 6.821699 5.919119 8.036642 7.282390 8.218222 3.611830 2.066816 3.795278 2.591325 3.902923 0.000000 5.952267 3.459330 2.205838 3.694325 5.026428 2.661129 5.713070 5.611378 6.172174 4.793935 3.421531 5.856130 5.578504 2.156359 3.831633 1.080051 3.374956 2.132643 2.622435 6.042347 5.879269 2.671940 3.442311 2.950753 4.259706 3.864839 4.418399 6.745908 6.231876 5.272743 5.787891 6.580158 4.912637 0.000000 10.127029 2.433526 4.286024 3.190751 0.972528 6.538317 2.547122 2.031898 4.171556 1.959805 2.744379 2.472657 3.210214 3.126312 3.933885 4.416326 5.028115 5.211145 2.993405 3.794413 3.254302 7.049080 8.231310 6.733810 9.036843 7.689216 8.778855 2.620123 3.527781 3.529839 4.077875 3.438333 4.282632 5.039922 0.000000 8.264925 6.138118 5.933470 6.058451 5.854885 2.581102 4.848175 5.689414 5.205589 4.668162 3.433504 4.854671 5.193395 3.880176 2.157052 3.384587 1.083381 2.144095 5.390894 4.522781 5.823031 3.851946 4.910078 4.406656 6.174653 5.781111 6.522942 5.925883 4.431202 5.541425 4.654400 6.148659 2.445115 4.266100 5.961535 0.000000 10.388058 6.127964 7.273884 6.793929 4.925176 5.997873 2.130098 3.233299 2.155333 4.022403 3.977107 2.868864 5.042163 5.042615 3.409925 5.489677 4.051165 5.055341 6.185768 1.078718 3.160740 6.797157 8.155204 6.497820 9.115734 7.665424 8.885072 3.588233 2.534922 5.949643 4.879471 5.415013 2.935483 6.456455 4.615931 4.148845 0.000000 9.166984 4.517282 6.272475 6.339121 4.695917 7.010821 3.141643 2.103424 2.154520 4.973476 4.980447 4.482869 6.479486 5.157601 5.462189 5.707258 5.997153 6.084389 5.432549 3.146746 1.079363 7.093423 8.401917 6.157372 8.865669 6.769178 8.125076 4.814046 5.201497 7.014045 6.989457 6.774286 5.766555 6.173371 3.767666 6.629337 4.175310 0.000000 4.889984 7.297121 5.790098 7.237029 8.591372 2.576867 8.655696 8.862202 8.667427 7.976581 6.446717 8.817748 8.493557 5.621906 6.062371 4.253349 4.846716 3.762200 6.391594 8.534002 8.843971 2.143479 1.083314 3.399327 2.158368 3.878667 3.389482 9.848169 8.810904 8.224810 8.279742 9.582759 6.924067 3.840627 8.661008 4.950875 8.567728 9.173210 0.000000 4.882494 5.022343 4.828756 6.131516 6.337354 2.681779 5.522095 5.421069 4.850691 5.937152 4.598029 6.294317 7.118379 3.975780 4.419871 3.021627 3.619193 2.776576 4.850559 5.186285 4.988811 2.154654 3.404250 1.083184 3.882214 2.150942 3.387184 7.275996 6.530275 7.244846 7.182294 8.039301 5.268456 3.045076 5.960099 4.040233 5.528765 5.138867 4.289704 0.000000 2.872564 8.276326 6.774297 8.640465 10.092502 4.521834 10.143997 10.079158 9.797181 9.721900 8.216806 10.544728 10.441478 7.181209 8.026290 5.826030 6.865268 5.637642 7.643475 9.969354 9.855037 3.390844 2.152719 3.881778 1.082728 3.408219 2.154326 11.546234 10.689189 10.142002 10.385892 11.502949 8.959327 5.100559 9.996859 7.043305 10.155768 9.926280 2.493406 4.964936 0.000000 2.870837 6.338532 5.953611 7.717528 8.236553 4.573060 7.625941 7.218925 6.643137 8.111861 6.843057 8.526937 9.337580 5.960597 6.853495 4.980088 6.047049 5.019156 6.389372 7.292379 6.595836 3.390070 3.878189 2.150381 3.407676 1.082715 2.154854 9.427267 8.884644 9.345552 9.516051 10.232661 7.734983 4.514257 7.751693 6.424499 7.748362 6.364481 4.961378 2.480494 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,.535,-1.3442;-1.4229,-1.4249,-2.2444;.0643,-2.7149,-1.3682;-2.0087,-3.0457,-.8901;-3.7263,-1.0082,-.9667;1.9055,-.01,2.1643;-3.4869,1.8575,-.183;-3.1949,1.7287,-1.5063;-2.2918,3.623,-.687;-3.5236,-.5794,.3762;-2.0309,-.5127,.7708;-4.2076,.8078,.5284;-4.2564,-1.5889,1.2633;-.9532,-1.1351,.1013;-1.7147,.2119,1.9294;.3608,-.954,.5489;-.4163,.3896,2.3838;.6276,-.1784,1.6687;-1.1008,-2.065,-1.0906;-2.9343,2.9881,.2856;-2.4772,2.8106,-1.76;2.9752,.1039,1.2878;4.1321,-.6015,1.6016;2.9262,.9477,.1795;5.261,-.4674,.7966;4.0494,1.077,-.6324;5.2042,.3681,-.3139;-5.211,.7237,.1087;-4.2938,1.1208,1.5663;-3.8523,-2.5873,1.0866;-4.1337,-1.344,2.3198;-5.3216,-1.5943,1.0178;-2.5095,.6667,2.5054;1.1821,-1.4279,.0318;-3.4611,-.2849,-1.5603;-.2087,.9676,3.2763;-3.0236,3.3,1.3144;-2.0829,3.0159,-2.7436;4.1442,-1.2491,2.4699;2.0219,1.4979,-.0503;6.1666,-1.0127,1.0309;4.024,1.7291,-1.4963; 0.2896752 0.0942811 0.0880748 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= 3.79D-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 -1769.82390817258 -1769.82390817269 -0.000000000108 -1769.82390817 2 1.763763764527e+03 -9.506006090456e+03 3.299417920992e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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 4.4757 277.02 0.1027 0.000 100 104 -0.10927 102 103 0.67442 102 104 0.11462 -1769.65943077 2 Singlet-A 4.8088 257.83 0.2886 0.000 102 103 -0.12659 102 104 0.67291 102 105 -0.10548 3 Singlet-A 4.9354 251.21 0.0623 0.000 99 104 -0.14376 100 106 -0.13835 101 103 -0.15021 101 104 -0.10215 102 104 0.12211 102 105 0.61865 4 Singlet-A 5.1998 238.44 0.0365 0.000 98 104 -0.11020 100 104 0.10177 101 103 0.62122 102 105 0.21430 5 Singlet-A 5.3096 233.51 0.0131 0.000 101 104 0.28794 102 106 0.62197 6 Singlet-A 5.4587 227.13 0.0017 0.000 101 107 -0.13053 102 107 0.67959 7 Singlet-A 5.5668 222.72 0.0199 0.000 99 106 0.10639 100 103 -0.23982 100 104 0.24073 100 105 0.10962 101 104 -0.22403 101 105 0.47945 102 105 -0.10157 102 106 0.12757 8 Singlet-A 5.5991 221.43 0.0046 0.000 97 103 0.11916 98 103 0.17914 99 103 0.45741 100 103 0.31047 101 103 0.12819 101 104 -0.30445 9 Singlet-A 5.6714 218.61 0.0034 0.000 101 105 0.10354 101 109 0.13379 102 108 0.58114 102 109 0.31878 10 Singlet-A 5.6994 217.54 0.0887 0.000 98 103 0.28699 99 103 -0.23409 100 103 0.45058 100 104 0.16439 101 103 -0.10602 101 104 0.19307 101 105 0.23863 PT61848.500S 2021-09-15T18:44:50.000 -101.55867 -24.71545 -24.71400 -24.71380 -19.17815 -19.12192 -14.41232 -14.35249 -14.31849 -10.43675 -10.25620 -10.25257 -10.25003 -10.24791 -10.24208 -10.23045 -10.22507 -10.21963 -10.20756 -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 -0.90031 -0.88724 -0.85803 -0.84664 -0.80325 -0.79909 -0.77141 -0.76067 -0.73646 -0.72144 -0.71214 -0.65708 -0.64688 -0.64175 -0.63621 -0.61684 -0.61073 -0.60225 -0.59946 -0.59228 -0.57776 -0.55063 -0.54021 -0.53174 -0.50889 -0.50209 -0.49660 -0.49262 -0.48565 -0.47985 -0.47408 -0.46556 -0.46087 -0.45184 -0.44540 -0.44202 -0.43606 -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 -0.36294 -0.35235 -0.33280 -0.32708 -0.32265 -0.30737 -0.30010 -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 0.04069 0.04253 0.04584 0.05053 0.05183 0.05691 0.05782 0.06278 0.06573 0.06847 0.06963 0.07223 0.07903 0.08303 0.08437 0.08854 0.09106 0.09414 0.09584 0.09882 0.10526 0.10778 0.11192 0.11286 0.11507 0.11627 0.11993 0.12418 0.12926 0.13001 0.13276 0.13737 0.13911 0.14278 0.14703 0.14739 0.15035 0.15069 0.15459 0.15740 0.16067 0.16271 0.16700 0.16966 0.17222 0.17441 0.17939 0.18162 0.18504 0.18520 0.18711 0.19065 0.19077 0.19402 0.19687 0.19880 0.20345 0.20442 0.20618 0.20882 0.21112 0.21384 0.21775 0.21827 0.21932 0.22231 0.22336 0.22909 0.23229 0.23487 0.23593 0.23811 0.24030 0.24208 0.24422 0.24809 0.25189 0.25365 0.25681 0.25766 0.25887 0.26243 0.26748 0.27186 0.27475 0.27630 0.27790 0.28180 0.28329 0.28487 0.28827 0.29059 0.29353 0.29602 0.30208 0.30917 0.31246 0.31393 0.31700 0.32069 0.32401 0.32586 0.33084 0.33280 0.33408 0.33815 0.33987 0.34498 0.34887 0.35136 0.35333 0.35999 0.36502 0.36598 0.37120 0.37437 0.37879 0.38361 0.38932 0.39246 0.39513 0.39952 0.40476 0.41617 0.41817 0.41912 0.42235 0.43280 0.43567 0.43912 0.44366 0.44980 0.45546 0.45652 0.46023 0.46231 0.46394 0.47026 0.47849 0.48750 0.49570 0.49754 0.50957 0.51520 0.52223 0.52475 0.52953 0.53496 0.53831 0.55013 0.56250 0.57097 0.57166 0.58005 0.58433 0.58814 0.59132 0.59472 0.60030 0.60855 0.61111 0.61531 0.62178 0.62651 0.62695 0.63402 0.63972 0.64635 0.65134 0.65559 0.65764 0.66715 0.67124 0.67451 0.67549 0.68781 0.69004 0.70062 0.70257 0.70603 0.71024 0.71462 0.72032 0.72104 0.73093 0.73390 0.73482 0.74136 0.74504 0.74832 0.75300 0.76046 0.76162 0.76525 0.77299 0.78175 0.78795 0.79005 0.79740 0.80515 0.80788 0.82723 0.83714 0.84448 0.84514 0.85230 0.85410 0.85934 0.86112 0.86407 0.87154 0.87484 0.87983 0.88439 0.88836 0.90061 0.90550 0.91606 0.92435 0.92878 0.93346 0.93944 0.94363 0.95025 0.95737 0.96467 0.96945 0.97948 0.98380 0.98844 0.99995 1.00418 1.01267 1.02039 1.02591 1.03195 1.03737 1.04681 1.05553 1.05879 1.06765 1.07872 1.09096 1.09125 1.09247 1.10069 1.11061 1.11540 1.12964 1.13293 1.14205 1.14743 1.16023 1.16915 1.18273 1.19865 1.20600 1.20900 1.21506 1.23590 1.26018 1.26847 1.28576 1.28906 1.29508 1.30303 1.30825 1.31120 1.33235 1.33446 1.34503 1.36131 1.36323 1.37315 1.39022 1.40632 1.41601 1.42377 1.43064 1.44702 1.45277 1.46609 1.47078 1.47865 1.48341 1.49068 1.50014 1.50284 1.50726 1.51297 1.51930 1.52779 1.53277 1.53625 1.54137 1.54480 1.55124 1.56024 1.57307 1.57902 1.58491 1.59763 1.59779 1.60974 1.61475 1.61986 1.62857 1.63421 1.63769 1.65655 1.66283 1.66645 1.67104 1.67580 1.68067 1.68583 1.70380 1.71191 1.71830 1.72153 1.73018 1.73469 1.74670 1.75540 1.76535 1.76756 1.77428 1.77712 1.79255 1.79551 1.81880 1.83358 1.84035 1.84715 1.85748 1.85999 1.87115 1.88574 1.88933 1.90673 1.90983 1.92080 1.92578 1.93205 1.93732 1.94140 1.94632 1.95778 1.96024 1.96851 1.97496 1.98567 1.98768 1.99671 2.01807 2.02563 2.02942 2.03667 2.05519 2.05705 2.06663 2.07528 2.08388 2.08728 2.10197 2.11238 2.12078 2.12665 2.14249 2.16235 2.19001 2.19284 2.19362 2.21454 2.23321 2.23712 2.25815 2.26424 2.27364 2.28915 2.31043 2.32274 2.32882 2.32950 2.35625 2.35981 2.38284 2.39909 2.40839 2.41473 2.42236 2.43413 2.44534 2.45120 2.46780 2.47290 2.50333 2.52349 2.52969 2.53342 2.55543 2.57379 2.58395 2.59946 2.60539 2.61280 2.62146 2.62980 2.63543 2.64837 2.66290 2.67488 2.68497 2.69513 2.69716 2.70553 2.71204 2.72381 2.72850 2.74110 2.75563 2.76031 2.76908 2.77668 2.78256 2.79515 2.80800 2.81536 2.81739 2.82959 2.84019 2.84369 2.84552 2.86129 2.86838 2.88389 2.89933 2.90982 2.91431 2.92751 2.93055 2.93637 2.93938 2.95206 2.97098 2.97694 2.98670 3.01499 3.02232 3.03090 3.04268 3.07056 3.08574 3.09364 3.12663 3.13233 3.14016 3.16602 3.17312 3.17976 3.18870 3.19855 3.22314 3.23229 3.23998 3.26541 3.27370 3.33023 3.35608 3.37026 3.40360 3.44204 3.45986 3.49959 3.53638 3.55033 3.55776 3.56411 3.56906 3.61031 3.64631 3.68181 3.68796 3.71585 3.71790 3.74908 3.75668 3.76472 3.77360 3.78607 3.79260 3.80344 3.81192 3.82482 3.83030 3.84147 3.86400 3.90885 3.90978 3.91643 3.93600 3.94580 3.97846 3.98586 4.02693 4.10573 4.10594 4.11791 4.13871 4.14586 4.15187 4.16330 4.18458 4.19179 4.22044 4.23570 4.28599 4.35323 4.46732 4.65767 4.70278 4.81156 4.83277 4.85214 4.92867 4.94414 5.07776 5.14717 5.23677 5.42971 5.43795 5.48800 5.71074 5.88053 6.34773 6.38172 6.40856 6.42254 6.43090 6.47820 6.51167 6.74847 6.75703 9.77490 23.50439 23.54355 23.64091 23.76446 23.88381 23.89943 23.92943 23.94198 23.95271 23.96149 23.97930 23.98512 24.03461 24.04423 24.08875 24.09347 24.17208 24.17742 25.82833 26.12528 26.59552 35.47935 35.53688 35.67325 49.98151 50.00178 66.77067 66.79173 66.84709 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 0.313254 -0.088623 -0.161010 -0.069162 -0.277419 -0.001139 0.180437 -0.282189 -0.227296 0.187989 0.661523 -0.582751 -0.553427 -0.615168 -0.259177 0.812889 -0.523572 -0.969471 0.720346 -0.100857 -0.059144 -0.614541 -0.331247 0.335741 -0.634684 -0.680210 0.949947 0.223422 0.204577 0.185566 0.169932 0.170800 0.160436 0.189374 0.288629 0.166875 0.191988 0.180330 0.170116 0.194718 0.186679 0.185522 -0.00000 -3.1211 2.0029 6.6483 7.6126 -160.3124 -179.5872 -157.4992 -13.9661 -14.7142 -2.7240 5.4872 -13.7876 8.3004 -13.9661 -14.7142 -2.7240 -177.6937 -85.8857 -23.3846 21.8461 -13.5211 108.1487 -25.5174 15.8946 16.9184 -24.2454 -12087.7344 -3025.9257 -1738.4358 -344.2232 20.3916 123.4588 92.5287 -16.9941 40.0952 -2440.5007 -2237.9924 -683.8911 -25.4126 -68.0776 -53.1596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 PAULAPLA 2021-09-15T00:00:00.000 0 Electronic spectrum mefentrifluconazole CONF36 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8239082 RMSD=2.998e-09 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.1755105818 -2.1153621885 1.6379296535 0 2.0928980188 -1.0728805794 1.8672939703 0 1.0850761197 -2.6712798759 0.831555947 0 3.0797321766 -2.1355675956 0.2237778877 0 3.9535867565 0.3551276954 0.5983061204 0 -1.9477142848 -0.333885586 -2.0880350295 0 2.6276178469 3.0128927863 0.3492573315 0 2.5359974136 2.5851849145 1.6382952307 0 0.9376191368 4.1126307086 1.2057446208 0 3.4766907231 0.8779784209 -0.6376429076 0 2.0271826191 0.4476442851 -0.9570443174 0 3.6004196539 2.4255617395 -0.5651161722 0 4.4285941999 0.3587343806 -1.7180213294 0 1.3166456786 -0.6231959375 -0.3692989309 0 1.3576986717 1.1716193526 -1.9546332071 0 -0.0131677824 -0.874579201 -0.7271642661 0 0.0429725672 0.9238976348 -2.3203873203 0 -0.6510771142 -0.0915919485 -1.6793326077 0 1.9063931598 -1.6026962279 0.6306596741 0 1.6631236904 3.9164011158 0.1116495285 0 1.508406058 3.2729320618 2.108453941 0 -2.8932013031 -0.7584417831 -1.1653607464 0 -3.7466607296 -1.7847104769 -1.5561534948 0 -3.0376514031 -0.135905561 0.0733095787 0 -4.7616124938 -2.2017841137 -0.6979480475 0 -4.0448609046 -0.5561963447 0.9371569149 0 -4.895639891 -1.5842765191 0.5410497316 0 4.6043855221 2.6552994918 -0.2055771064 0 3.4639140417 2.9024845499 -1.5328972279 0 4.4282154627 -0.7326704753 -1.7074695665 0 4.1205811711 0.6989633962 -2.7082827633 0 5.4442791886 0.7100788553 -1.5179383706 0 1.8750200923 1.9699838739 -2.4696929264 0 -0.5540745665 -1.6913199345 -0.272340077 0 3.5086806126 0.8296189561 1.3213043046 0 -0.4464323552 1.5130128943 -3.0866380815 0 1.5308079892 4.3921305255 -0.847416186 0 1.1681201756 3.1654516493 3.1271188886 0 -3.6138803727 -2.2503947285 -2.5252133135 0 -2.3716939672 0.6676387121 0.3633176659 0 -5.4310008132 -3.0005747972 -0.9914666865 0 -4.1674172695 -0.0808007026 1.9021705451 Gaussian 16 15-Sep-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:-6.1755,-2.1154,1.6379;2.0929,-1.0729,1.8673;1.0851,-2.6713,.8316;3.0797,-2.1356,.2238;3.9536,.3551,.5983;-1.9477,-.3339,-2.088;2.6276,3.0129,.3493;2.536,2.5852,1.6383;.9376,4.1126,1.2057;3.4767,.878,-.6376;2.0272,.4476,-.957;3.6004,2.4256,-.5651;4.4286,.3587,-1.718;1.3166,-.6232,-.3693;1.3577,1.1716,-1.9546;-.0132,-.8746,-.7272;.043,.9239,-2.3204;-.6511,-.0916,-1.6793;1.9064,-1.6027,.6307;1.6631,3.9164,.1116;1.5084,3.2729,2.1085;-2.8932,-.7584,-1.1654;-3.7467,-1.7847,-1.5562;-3.0377,-.1359,.0733;-4.7616,-2.2018,-.6979;-4.0449,-.5562,.9372;-4.8956,-1.5843,.5411;4.6044,2.6553,-.2056;3.4639,2.9025,-1.5329;4.4282,-.7327,-1.7075;4.1206,.699,-2.7083;5.4443,.7101,-1.5179;1.875,1.97,-2.4697;-.5541,-1.6913,-.2723;3.5087,.8296,1.3213;-.4464,1.513,-3.0866;1.5308,4.3921,-.8474;1.1681,3.1655,3.1271;-3.6139,-2.2504,-2.5252;-2.3717,.6676,.3633;-5.431,-3.0006,-.9915;-4.1674,-.0808,1.9022; 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 CONF36 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 2673.0521674039 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 -0.0495713248 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.337023 0.000000 7.326350 2.154841 0.000000 9.362679 2.191869 2.152913 0.000000 10.477726 2.666777 4.176350 2.665981 0.000000 5.910223 5.702393 4.815106 5.819429 6.520469 0.000000 10.269116 4.391344 5.909473 5.169797 2.980593 6.170493 0.000000 9.898763 3.691913 5.512388 4.958025 2.839770 6.519983 1.361230 0.000000 9.464211 5.353676 6.795823 6.677791 4.856323 6.240644 2.190682 2.252777 0.000000 10.358731 3.463444 4.524997 3.159285 1.424210 5.744251 2.500551 2.996557 4.506433 0.000000 8.977030 3.208302 3.716765 3.029057 2.477641 4.205917 2.940654 3.400553 4.392827 1.545406 0.000000 11.001919 4.519772 5.852815 4.658044 2.401036 6.380879 1.458554 2.452243 3.615613 1.554215 2.557507 0.000000 11.394323 4.512148 5.182706 3.436794 2.364533 6.424480 3.815981 4.450153 5.901445 1.530670 2.520668 2.507357 0.000000 7.898603 2.409799 2.385440 2.397391 2.974363 3.700514 3.931426 3.976300 5.005245 2.644112 1.413155 3.814301 3.530929 0.000000 8.969950 4.492819 4.754477 4.318375 3.731326 3.634570 3.211058 4.036792 4.337511 2.512134 1.402688 2.921117 3.185462 2.395064 0.000000 6.716225 3.347544 2.619901 3.472811 4.359380 2.426271 4.821293 4.905467 5.432531 3.906224 2.442161 4.896448 4.715094 1.399880 2.751887 0.000000 7.973387 5.072080 4.893468 5.005498 4.912756 2.366187 4.262780 4.964496 4.837563 3.824155 2.454101 4.241627 4.462727 2.796871 1.386956 2.403337 0.000000 6.754202 4.590304 3.996696 4.660322 5.156561 1.380946 4.950035 5.322521 5.340704 4.366194 2.825872 5.064856 5.099740 2.422958 2.388864 1.388028 1.387038 0.000000 8.160551 1.358217 1.362642 1.351380 2.832865 4.884191 4.680066 4.353169 5.825308 3.198151 2.596014 4.530615 3.965477 1.518927 3.831662 2.461413 4.308676 3.762998 0.000000 10.007791 5.306593 6.652063 6.216565 4.262127 5.995140 1.342771 2.205605 1.327368 3.616971 3.647865 2.536480 4.863385 4.578133 3.449150 5.144614 4.182675 4.962575 5.548782 0.000000 9.396685 4.391569 6.094533 5.939102 4.095490 6.524141 2.101197 1.322872 1.358593 4.141376 4.201031 3.498933 5.626896 4.621238 4.576779 5.249549 5.223035 5.507333 5.110188 2.103620 0.000000 4.524735 5.844404 4.844927 6.285071 7.157448 1.387632 6.855398 6.965380 6.635109 6.597869 5.070327 7.257085 7.427126 4.286586 4.734790 2.915493 3.575677 2.394990 5.193704 6.651692 6.807642 0.000000 4.026265 6.806404 5.461945 7.063349 8.277343 2.371497 8.202379 8.292906 8.021795 7.753088 6.219293 8.525734 8.453127 5.328678 5.912120 3.931225 4.720374 3.530504 6.064017 8.034302 8.162403 1.390805 0.000000 4.026468 5.515328 4.898974 6.437676 7.028097 2.428697 6.487400 6.396802 5.927499 6.630993 5.201414 7.143717 7.694047 4.403778 5.014108 3.214638 4.042674 2.961327 5.187070 6.206444 6.035613 1.393815 2.424129 0.000000 2.731831 7.405350 6.061648 7.895610 9.174572 3.652316 9.104407 9.034833 8.716486 8.795352 7.292074 9.557905 9.594618 6.288495 7.099653 4.930523 5.957032 4.723614 6.825423 8.908697 8.784164 2.406797 1.393052 2.799060 0.000000 2.731620 6.229302 5.549863 7.332336 8.057326 3.687714 7.589861 7.325815 6.833388 7.817326 6.439364 8.342543 8.926730 5.518792 6.366745 4.373315 5.432555 4.310411 6.050333 7.298402 6.846381 2.405785 2.795490 1.391886 2.428016 0.000000 1.767277 7.131628 6.085633 8.000696 9.059436 4.143167 8.818739 8.591716 8.180677 8.806131 7.368749 9.459674 9.788771 6.351764 7.275138 5.094170 6.234473 5.017421 6.802648 8.570835 8.189080 2.757463 2.399706 2.401808 1.390825 1.392004 0.000000 11.931634 4.950120 6.467892 5.045921 2.522015 7.443715 2.084064 2.771824 4.190563 2.148778 3.475690 1.090869 2.755468 4.645920 3.975107 5.835572 5.317581 6.110422 5.109695 3.215903 3.914243 8.293891 9.553937 8.140598 10.561989 9.296720 10.429858 0.000000 11.320399 5.407820 6.505103 5.349343 3.357206 6.329928 2.062544 3.319363 3.917497 2.213655 2.902076 1.087515 2.726819 4.288956 2.758604 5.196683 4.029614 5.091079 5.234836 2.641100 4.149781 7.345092 8.600159 7.354051 9.716480 8.628171 9.711561 1.767358 0.000000 11.204577 4.283501 4.624007 2.741577 2.593295 6.399714 4.636973 5.077676 6.644398 2.155022 2.778712 3.458995 1.091456 3.388887 3.621530 4.550497 4.727604 5.119667 3.547306 5.706908 6.255510 7.341505 8.243682 7.698472 9.361109 8.877962 9.628881 3.710129 3.764931 0.000000 11.524734 5.309127 5.753546 4.208909 3.328609 6.186735 4.114822 4.996146 6.091304 2.175820 2.740860 2.800870 1.091442 3.883427 2.902570 4.846519 4.102188 4.944941 4.620476 4.933865 6.053902 7.327877 8.330038 7.724931 9.557675 9.029900 9.852085 3.213231 2.582295 1.773652 0.000000 12.367786 5.086305 5.996362 4.089298 2.612785 7.487085 4.089371 4.683582 6.269433 2.162063 3.472754 2.692688 1.093203 4.487132 4.135682 5.737612 5.464774 6.149967 4.741523 5.218543 5.933804 8.473160 9.523592 8.671269 10.644790 9.883052 10.789691 2.492308 2.954439 1.774777 1.780230 0.000000 9.918350 5.302448 5.750094 5.055855 4.042378 4.479595 3.098474 4.206059 4.356432 2.667252 2.151459 2.609975 3.111571 3.383492 1.081801 3.833171 2.114944 3.354986 4.730456 3.239872 4.774045 5.646373 6.821699 5.919119 8.036642 7.282390 8.218222 3.611830 2.066816 3.795278 2.591325 3.902923 0.000000 5.952267 3.459330 2.205838 3.694325 5.026428 2.661129 5.713070 5.611378 6.172174 4.793935 3.421531 5.856130 5.578504 2.156359 3.831633 1.080051 3.374956 2.132643 2.622435 6.042347 5.879269 2.671940 3.442311 2.950753 4.259706 3.864839 4.418399 6.745908 6.231876 5.272743 5.787891 6.580158 4.912637 0.000000 10.127029 2.433526 4.286024 3.190751 0.972528 6.538317 2.547122 2.031898 4.171556 1.959805 2.744379 2.472657 3.210214 3.126312 3.933885 4.416326 5.028115 5.211145 2.993405 3.794413 3.254302 7.049080 8.231310 6.733810 9.036843 7.689216 8.778855 2.620123 3.527781 3.529839 4.077875 3.438333 4.282632 5.039922 0.000000 8.264925 6.138118 5.933470 6.058451 5.854885 2.581102 4.848175 5.689414 5.205589 4.668162 3.433504 4.854671 5.193395 3.880176 2.157052 3.384587 1.083381 2.144095 5.390894 4.522781 5.823031 3.851946 4.910078 4.406656 6.174653 5.781111 6.522942 5.925883 4.431202 5.541425 4.654400 6.148659 2.445115 4.266100 5.961535 0.000000 10.388058 6.127964 7.273884 6.793929 4.925176 5.997873 2.130098 3.233299 2.155333 4.022403 3.977107 2.868864 5.042163 5.042615 3.409925 5.489677 4.051165 5.055341 6.185768 1.078718 3.160740 6.797157 8.155204 6.497820 9.115734 7.665424 8.885072 3.588233 2.534922 5.949643 4.879471 5.415013 2.935483 6.456455 4.615931 4.148845 0.000000 9.166984 4.517282 6.272475 6.339121 4.695917 7.010821 3.141643 2.103424 2.154520 4.973476 4.980447 4.482869 6.479486 5.157601 5.462189 5.707258 5.997153 6.084389 5.432549 3.146746 1.079363 7.093423 8.401917 6.157372 8.865669 6.769178 8.125076 4.814046 5.201497 7.014045 6.989457 6.774286 5.766555 6.173371 3.767666 6.629337 4.175310 0.000000 4.889984 7.297121 5.790098 7.237029 8.591372 2.576867 8.655696 8.862202 8.667427 7.976581 6.446717 8.817748 8.493557 5.621906 6.062371 4.253349 4.846716 3.762200 6.391594 8.534002 8.843971 2.143479 1.083314 3.399327 2.158368 3.878667 3.389482 9.848169 8.810904 8.224810 8.279742 9.582759 6.924067 3.840627 8.661008 4.950875 8.567728 9.173210 0.000000 4.882494 5.022343 4.828756 6.131516 6.337354 2.681779 5.522095 5.421069 4.850691 5.937152 4.598029 6.294317 7.118379 3.975780 4.419871 3.021627 3.619193 2.776576 4.850559 5.186285 4.988811 2.154654 3.404250 1.083184 3.882214 2.150942 3.387184 7.275996 6.530275 7.244846 7.182294 8.039301 5.268456 3.045076 5.960099 4.040233 5.528765 5.138867 4.289704 0.000000 2.872564 8.276326 6.774297 8.640465 10.092502 4.521834 10.143997 10.079158 9.797181 9.721900 8.216806 10.544728 10.441478 7.181209 8.026290 5.826030 6.865268 5.637642 7.643475 9.969354 9.855037 3.390844 2.152719 3.881778 1.082728 3.408219 2.154326 11.546234 10.689189 10.142002 10.385892 11.502949 8.959327 5.100559 9.996859 7.043305 10.155768 9.926280 2.493406 4.964936 0.000000 2.870837 6.338532 5.953611 7.717528 8.236553 4.573060 7.625941 7.218925 6.643137 8.111861 6.843057 8.526937 9.337580 5.960597 6.853495 4.980088 6.047049 5.019156 6.389372 7.292379 6.595836 3.390070 3.878189 2.150381 3.407676 1.082715 2.154854 9.427267 8.884644 9.345552 9.516051 10.232661 7.734983 4.514257 7.751693 6.424499 7.748362 6.364481 4.961378 2.480494 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,.535,-1.3442;-1.4229,-1.4249,-2.2444;.0643,-2.7149,-1.3682;-2.0087,-3.0457,-.8901;-3.7263,-1.0082,-.9667;1.9055,-.01,2.1643;-3.4869,1.8575,-.183;-3.1949,1.7287,-1.5063;-2.2918,3.623,-.687;-3.5236,-.5794,.3762;-2.0309,-.5127,.7708;-4.2076,.8078,.5284;-4.2564,-1.5889,1.2633;-.9532,-1.1351,.1013;-1.7147,.2119,1.9294;.3608,-.954,.5489;-.4163,.3896,2.3838;.6276,-.1784,1.6687;-1.1008,-2.065,-1.0906;-2.9343,2.9881,.2856;-2.4772,2.8106,-1.76;2.9752,.1039,1.2878;4.1321,-.6015,1.6016;2.9262,.9477,.1795;5.261,-.4674,.7966;4.0494,1.077,-.6324;5.2042,.3681,-.3139;-5.211,.7237,.1087;-4.2938,1.1208,1.5663;-3.8523,-2.5873,1.0866;-4.1337,-1.344,2.3198;-5.3216,-1.5943,1.0178;-2.5095,.6667,2.5054;1.1821,-1.4279,.0318;-3.4611,-.2849,-1.5603;-.2087,.9676,3.2763;-3.0236,3.3,1.3144;-2.0829,3.0159,-2.7436;4.1442,-1.2491,2.4699;2.0219,1.4979,-.0503;6.1666,-1.0127,1.0309;4.024,1.7291,-1.4963; 0.2896752 0.0942811 0.0880748 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= 1329 1324 1324 1324 1329 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82848809683 -1769.91606958785 -0.087581491024 -1769.91598236958 0.000087218267 -1769.91673244112 -0.000750071536 -1769.91678601376 -0.000053572640 -1769.91679158409 -0.000005570333 -1769.91679284745 -0.000001263362 -1769.91679288649 -0.000000039036 -1769.91679289748 -0.000000010987 -1769.91679289775 -0.000000000275 -1769.91679289783 -0.000000000073 -1769.91679289804 -0.000000000214 -1769.91679290 12 1.763302481829e+03 -9.506211343748e+03 3.299991572257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5304674829 LenY= 5302829307 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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2.10985 2.11721 2.13016 2.13300 2.14033 2.15504 2.16827 2.16884 2.17865 2.18661 2.19381 2.20291 2.20791 2.21957 2.22784 2.23055 2.24239 2.25623 2.26824 2.27177 2.27296 2.28172 2.30046 2.31170 2.31444 2.32731 2.34255 2.35562 2.36419 2.36799 2.37408 2.38122 2.39340 2.39864 2.40530 2.41192 2.41559 2.42100 2.42529 2.43662 2.44913 2.47365 2.48091 2.48599 2.49414 2.50302 2.51656 2.52447 2.52553 2.53142 2.54166 2.55144 2.56388 2.56807 2.60449 2.61930 2.62557 2.62615 2.63705 2.65053 2.67166 2.67633 2.68775 2.70200 2.71229 2.71668 2.72397 2.74553 2.75565 2.76282 2.78840 2.79570 2.80395 2.81164 2.81575 2.82520 2.82655 2.83091 2.84312 2.85297 2.85536 2.85873 2.86495 2.86783 2.87333 2.88442 2.88488 2.89628 2.89689 2.90435 2.90880 2.91370 2.91750 2.92775 2.93599 2.94095 2.94720 2.95325 2.96104 2.96885 2.97047 2.97959 2.99019 2.99386 2.99773 3.00639 3.01908 3.02786 3.03054 3.03411 3.04459 3.05016 3.05813 3.06600 3.07738 3.08499 3.09656 3.10366 3.11644 3.12666 3.13311 3.14050 3.15044 3.15630 3.16277 3.16792 3.17586 3.18339 3.18942 3.19800 3.20709 3.21469 3.22379 3.22623 3.23383 3.24111 3.24687 3.25180 3.25702 3.26061 3.26594 3.27520 3.27842 3.28452 3.28552 3.30545 3.31129 3.31580 3.32705 3.33582 3.33995 3.34376 3.35425 3.36494 3.36888 3.37796 3.38404 3.38657 3.39012 3.40110 3.40874 3.41135 3.41280 3.41935 3.42608 3.43308 3.44062 3.45306 3.46029 3.46994 3.47387 3.48178 3.49045 3.50517 3.51215 3.51871 3.52254 3.53664 3.54467 3.55275 3.55677 3.56880 3.57414 3.57610 3.58736 3.58882 3.60695 3.61409 3.61960 3.62567 3.63901 3.65142 3.65415 3.65868 3.66528 3.67655 3.67854 3.69271 3.69685 3.70477 3.71380 3.72418 3.73775 3.74758 3.75232 3.77105 3.79098 3.80008 3.80413 3.82084 3.82712 3.83951 3.84314 3.85889 3.85937 3.87018 3.88456 3.89176 3.90089 3.90274 3.92221 3.93481 3.94079 3.95063 3.97449 3.98501 3.99377 4.00159 4.00914 4.01880 4.04171 4.04777 4.05633 4.05746 4.06892 4.09268 4.09655 4.09968 4.11518 4.12783 4.14527 4.16399 4.17540 4.18441 4.19045 4.20468 4.21389 4.22696 4.23017 4.23909 4.25148 4.25968 4.26393 4.28341 4.29097 4.29375 4.30887 4.31691 4.32143 4.32260 4.32855 4.33471 4.34808 4.36085 4.36828 4.38269 4.38827 4.39247 4.39493 4.40275 4.41076 4.41965 4.42958 4.44767 4.45184 4.46164 4.46898 4.47995 4.50047 4.50427 4.51013 4.52125 4.52623 4.53671 4.54456 4.55447 4.55942 4.56563 4.57438 4.59717 4.60294 4.61323 4.61942 4.62976 4.64415 4.64570 4.67095 4.67514 4.68198 4.70073 4.70962 4.71531 4.71983 4.72711 4.74115 4.74464 4.75099 4.76215 4.77659 4.78131 4.78603 4.80078 4.81106 4.82125 4.82606 4.84775 4.85479 4.87233 4.87977 4.89538 4.91272 4.91523 4.93129 4.94689 4.95650 4.96197 4.96525 4.98446 4.99142 5.00819 5.03120 5.05606 5.06098 5.08592 5.10771 5.13391 5.13816 5.15479 5.17789 5.18994 5.20786 5.22783 5.24130 5.25258 5.25847 5.26469 5.30292 5.33228 5.35452 5.37228 5.38393 5.39076 5.40742 5.46116 5.47210 5.48102 5.49059 5.50203 5.53230 5.56197 5.58625 5.60904 5.64236 5.65058 5.70409 5.71276 5.76826 5.77932 5.80004 5.82267 5.83364 5.84025 5.86347 5.88011 5.89052 5.90982 5.93952 5.94199 5.96623 5.98291 6.01879 6.02279 6.09564 6.10290 6.17330 6.18904 6.22311 6.23787 6.39237 6.42787 6.47157 6.49396 6.50739 6.55520 6.55736 6.58024 6.58804 6.60179 6.60974 6.61569 6.61875 6.63239 6.63994 6.64555 6.66378 6.67434 6.68786 6.72844 6.74350 6.75827 6.76988 6.80333 6.82186 6.83780 6.84487 6.85191 6.90344 6.92126 6.99195 7.04717 7.08358 7.10817 7.13587 7.14342 7.16654 7.16962 7.18900 7.19843 7.20848 7.22554 7.24834 7.25935 7.26956 7.27921 7.28054 7.29097 7.29602 7.29941 7.31765 7.32269 7.33104 7.33996 7.35434 7.36079 7.37961 7.38334 7.40183 7.40482 7.40858 7.41666 7.42306 7.44358 7.45084 7.46217 7.47495 7.49901 7.50476 7.51976 7.54872 7.56185 7.56825 7.57594 7.60236 7.60809 7.61739 7.63214 7.65713 7.66814 7.67831 7.68908 7.70608 7.73676 7.74874 7.79776 7.82728 7.84208 7.85024 7.87429 7.87626 7.88903 7.92619 7.93612 7.94092 7.94848 7.95746 7.98758 8.01027 8.02143 8.03328 8.04669 8.06913 8.09127 8.11413 8.13487 8.14634 8.17506 8.21561 8.26457 8.27784 8.28455 8.28906 8.34976 8.37618 8.41067 8.42087 8.45377 8.48455 8.57218 8.66446 8.70503 8.74320 8.82903 9.05057 9.07220 9.20672 9.37318 9.39404 10.02140 10.17973 10.44710 10.50464 10.53774 10.55568 10.57688 10.66768 10.71404 10.78284 10.91353 10.98332 11.09138 11.28084 11.48162 12.30174 14.47653 14.48464 14.52295 14.58309 14.59617 14.62865 14.92303 15.07292 15.10945 15.15325 19.31481 19.32838 19.34820 19.36587 19.37206 19.37711 19.39612 19.40911 19.42641 19.46328 19.47363 19.47760 19.64257 19.85017 19.88841 23.90409 24.14507 24.35787 24.40406 24.45965 24.48484 24.94708 24.96150 24.96681 24.96996 24.99216 25.15329 25.33058 25.37363 25.40225 25.42339 25.78681 25.79964 26.03344 27.07444 28.08489 36.18098 36.21226 36.32640 50.29002 50.31516 67.02121 67.06142 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 -0.335545 -0.491077 -0.579840 -0.479461 -0.791916 -0.800748 -0.244869 -0.669967 -0.911371 0.613341 0.406537 0.029885 -0.466694 -0.311886 -0.201670 -0.331907 -0.405084 0.326248 1.903419 0.410323 0.470434 0.356447 -0.065083 0.144721 -0.735735 -0.942090 1.346670 0.158056 0.195841 0.166916 0.174770 0.163172 0.153320 0.172527 0.288472 0.167171 0.235688 0.201833 0.162617 0.183134 0.166672 0.166728 -0.00000 -3.1630 1.8858 6.5547 7.5183 -160.2528 -178.5280 -156.8071 -13.4848 -13.8536 -2.5532 4.9431 -13.3320 8.3889 -13.4848 -13.8536 -2.5532 -180.9434 -86.0941 -23.7796 20.6444 -14.5199 106.5525 -25.1713 15.1428 16.1123 -23.6937 -12089.9596 -3006.8347 -1732.9602 -334.9190 35.5815 123.7973 93.7084 -11.5190 40.7433 -2429.8235 -2233.9109 -682.5842 -20.3726 -65.8265 -51.5804 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 PAULAPLA 2021-09-15T00:00:00.000 0 Single Point mefentrifluconazole CONF36 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.9167929 RMSD=4.979e-09 Dipole=0.630062,1.5331097,-2.4498812 Quadrupole=-6.7575279,-0.2585046,7.0160325,12.9738343,-7.072643,-4.4395024 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.1755105818 -2.1153621885 1.6379296535 0 2.0928980188 -1.0728805794 1.8672939703 0 1.0850761197 -2.6712798759 0.831555947 0 3.0797321766 -2.1355675956 0.2237778877 0 3.9535867565 0.3551276954 0.5983061204 0 -1.9477142848 -0.333885586 -2.0880350295 0 2.6276178469 3.0128927863 0.3492573315 0 2.5359974136 2.5851849145 1.6382952307 0 0.9376191368 4.1126307086 1.2057446208 0 3.4766907231 0.8779784209 -0.6376429076 0 2.0271826191 0.4476442851 -0.9570443174 0 3.6004196539 2.4255617395 -0.5651161722 0 4.4285941999 0.3587343806 -1.7180213294 0 1.3166456786 -0.6231959375 -0.3692989309 0 1.3576986717 1.1716193526 -1.9546332071 0 -0.0131677824 -0.874579201 -0.7271642661 0 0.0429725672 0.9238976348 -2.3203873203 0 -0.6510771142 -0.0915919485 -1.6793326077 0 1.9063931598 -1.6026962279 0.6306596741 0 1.6631236904 3.9164011158 0.1116495285 0 1.508406058 3.2729320618 2.108453941 0 -2.8932013031 -0.7584417831 -1.1653607464 0 -3.7466607296 -1.7847104769 -1.5561534948 0 -3.0376514031 -0.135905561 0.0733095787 0 -4.7616124938 -2.2017841137 -0.6979480475 0 -4.0448609046 -0.5561963447 0.9371569149 0 -4.895639891 -1.5842765191 0.5410497316 0 4.6043855221 2.6552994918 -0.2055771064 0 3.4639140417 2.9024845499 -1.5328972279 0 4.4282154627 -0.7326704753 -1.7074695665 0 4.1205811711 0.6989633962 -2.7082827633 0 5.4442791886 0.7100788553 -1.5179383706 0 1.8750200923 1.9699838739 -2.4696929264 0 -0.5540745665 -1.6913199345 -0.272340077 0 3.5086806126 0.8296189561 1.3213043046 0 -0.4464323552 1.5130128943 -3.0866380815 0 1.5308079892 4.3921305255 -0.847416186 0 1.1681201756 3.1654516493 3.1271188886 0 -3.6138803727 -2.2503947285 -2.5252133135 0 -2.3716939672 0.6676387121 0.3633176659 0 -5.4310008132 -3.0005747972 -0.9914666865 0 -4.1674172695 -0.0808007026 1.9021705451