Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization pentoxazone CONF2 octanol EM64L-G16RevC.01 10-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 92 92 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C17H17ClFNO4)] C1[X(C17H17ClFNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 336.6376031999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;7;3;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5361,-2.6727,.2536;-1.4386,-2.5891,.9953;3.104,.0568,-.4495;-3.2603,1.4349,.9072;-2.7834,-1.1905,-1.3202;-1.2593,1.6553,1.884;-1.6857,.0389,.2849;3.1143,1.4204,-.8943;4.5273,1.6975,-1.3925;2.9009,2.4068,.2731;5.2818,2.1483,-.147;4.2684,3.0649,.5352;1.9515,-.5253,-.1144;.7074,.0961,-.1197;-.4325,-.602,.2567;2.0093,-1.8763,.2549;-.3381,-1.9305,.6224;.8778,-2.5819,.6148;-2.781,-.3194,-.4886;-3.8307,.6049,-.0481;-1.9841,1.0993,1.114;-5.1122,.7244,-.4039;-6.0036,1.756,.2017;-5.7542,-.1623,-1.4163;2.3723,1.5346,-1.6902;4.4822,2.5206,-2.1108;4.963,.841,-1.9095;2.5411,1.8821,1.1602;2.1388,3.1457,.0227;6.2218,2.6506,-.3782;5.5185,1.2905,.4881;4.4643,3.2047,1.5986;4.3028,4.0534,.0719;.5994,1.1312,-.4132;.9384,-3.6242,.8987;-6.5671,2.2627,-.5836;-6.7393,1.2674,.8452;-5.4834,2.5064,.7911;-6.0193,.4246,-2.2987;-5.142,-.9991,-1.7342;-6.6901,-.5525,-1.0122; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890303/Gau-6811.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890303/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/pentoxazone/gaussian/octanol #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 pentoxazone CONF2 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 35 19 16 16 16 16 14 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 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 1 0 0 0 0 2 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 19 20 22 22 23 23 23 24 24 24 16 17 8 13 20 21 19 21 15 19 21 9 10 25 11 26 27 12 28 29 12 30 31 32 33 14 16 15 34 17 18 18 35 20 22 23 24 36 37 38 39 40 41 1.7221 1.3355 1.4344 1.3339 1.3882 1.3356 1.2044 1.1947 1.4079 1.3879 1.3787 1.5236 1.5432 1.0941 1.5244 1.0934 1.0912 1.5401 1.0916 1.0906 1.5273 1.0906 1.0932 1.0903 1.0922 1.3907 1.4017 1.3886 1.0814 1.3811 1.3812 1.3794 1.082 1.4663 1.3353 1.4919 1.491 1.0914 1.0927 1.0867 1.0924 1.0845 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 8 20 15 15 19 3 3 3 9 9 10 8 8 8 11 11 26 8 8 8 12 12 28 9 9 9 12 12 30 10 10 10 11 11 32 3 3 14 13 13 15 7 7 14 1 1 13 2 2 15 16 16 17 5 5 7 4 4 19 4 4 6 20 20 23 22 22 22 36 36 37 22 22 22 39 39 40 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 21 19 21 21 9 10 25 10 25 25 11 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 14 16 16 15 34 34 14 17 17 13 18 18 15 18 18 17 35 35 7 20 20 19 22 22 6 7 7 23 24 24 36 37 38 37 38 38 39 40 41 40 41 41 119.9317 110.4173 125.0138 123.7015 111.2753 106.3176 111.8449 108.6563 105.0361 111.8459 112.9392 104.218 108.2701 112.4892 109.5462 114.9341 107.2204 106.2023 110.6772 110.8556 111.0826 111.7206 106.3759 102.3592 112.9355 110.4773 112.9644 110.7924 107.331 104.8751 112.3532 110.029 113.1685 109.4351 106.9797 125.2406 116.8153 117.9391 120.5761 121.2044 118.2195 120.4774 119.5641 119.9538 118.8217 119.3613 121.8168 119.4709 119.6675 120.8605 118.8378 120.9663 120.1917 124.9668 131.4455 103.5823 106.825 121.6137 131.5598 124.2221 107.8796 127.8951 121.8126 122.7434 115.4418 109.7211 109.3953 114.3059 106.4791 108.4739 108.1646 109.4799 114.5122 109.2932 108.3439 106.4389 108.4609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 D109 D110 13 13 13 8 8 21 21 20 20 19 19 21 21 15 15 21 21 15 15 19 19 3 3 3 10 10 10 25 25 25 3 3 3 9 9 9 25 25 25 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 3 3 16 16 3 3 14 14 13 13 34 34 7 7 14 14 1 1 13 13 2 2 15 15 5 5 7 7 4 4 19 19 20 20 20 24 24 24 20 20 20 23 23 23 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 13 13 20 20 21 21 15 15 15 15 19 19 19 19 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 10 25 14 16 19 22 6 7 14 17 14 17 5 20 5 20 4 6 4 6 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 10 32 33 10 32 33 10 32 33 15 34 15 34 1 18 1 18 7 17 7 17 2 18 2 18 17 35 17 35 16 35 16 35 4 22 4 22 23 24 23 24 36 37 38 36 37 38 39 40 41 39 40 41 -171.48 74.4039 -50.9442 -1.8826 177.2873 -1.1675 178.4251 179.8024 0.4056 118.3843 -62.4082 -62.8272 116.3803 -3.0809 177.6797 178.0007 -1.2387 -178.3545 2.2775 0.5807 -178.7873 -87.6794 155.7621 37.4613 31.0124 -85.5461 156.1531 153.8655 37.307 -80.9938 106.692 -13.975 -131.767 -8.213 -128.8799 113.328 -130.3589 108.9741 -8.8179 -41.8962 -163.6602 76.1214 73.7705 -47.9935 -168.212 -165.4659 72.7701 -47.4483 -17.5348 -140.8591 100.0633 102.87 -20.4543 -139.5319 -138.5207 98.1551 -20.9225 36.4036 159.2024 -81.5986 158.1478 -79.0534 40.1456 -81.3899 41.4089 160.6079 -179.5898 0.2941 1.2487 -178.8674 0.1427 -179.6932 179.3754 -0.4606 178.298 -0.9065 -1.5893 179.2062 0.1333 -179.4815 179.345 -0.2697 179.4903 0.2345 -0.6746 -179.9303 -178.5696 0.6921 1.0445 -179.6939 -177.7401 2.7235 1.4284 -178.108 0.093 -179.3453 179.5719 0.1336 133.5297 -110.0038 11.4395 -46.9934 69.473 -169.0837 -113.4716 8.4115 130.3057 67.057 -171.06 -49.1657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2237.9676104922 41 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= 638 RedAO= T EigKep= 1.07D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 7.33D-07 NBFU= 635 Berny optimization. local minimum Step number 21 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00032 0.00356 0.00579 0.00881 0.01126 0.01441 0.01490 0.01537 0.02021 0.02075 0.02083 0.02144 0.02148 0.02193 0.02201 0.02223 0.02266 0.02304 0.02341 0.02350 0.02386 0.02835 0.03322 0.03849 0.04127 0.04252 0.04501 0.04894 0.05230 0.05265 0.05585 0.05903 0.05941 0.06455 0.06802 0.06984 0.07025 0.07064 0.07101 0.07202 0.07643 0.07700 0.07767 0.08892 0.09613 0.11156 0.14814 0.15689 0.15992 0.15998 0.16011 0.16014 0.16053 0.16071 0.16148 0.19643 0.20610 0.20995 0.22793 0.23612 0.24634 0.24813 0.24987 0.24998 0.25000 0.25005 0.25028 0.25056 0.25108 0.25250 0.26117 0.26347 0.26901 0.27122 0.28667 0.29320 0.29447 0.30579 0.33067 0.33321 0.33437 0.34382 0.34433 0.34466 0.34504 0.34522 0.34573 0.34627 0.34659 0.34677 0.34712 0.34745 0.34780 0.34781 0.35162 0.35516 0.35729 0.35756 0.36163 0.38681 0.40344 0.43655 0.44458 0.44665 0.46121 0.47496 0.48179 0.48347 0.49375 0.52029 0.54586 0.56208 0.58522 0.62671 1.02529 1.09464 -2.70374728e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D104 D105 D106 D107 D108 D109 D110 3.31323 2.55925 2.75815 2.54841 2.66505 2.55865 2.29410 2.27441 2.68529 2.65455 2.62285 2.88775 2.92659 2.06393 2.89978 2.07012 2.06327 2.93213 2.06365 2.06426 2.90797 2.06474 2.06939 2.06403 2.06862 2.64048 2.66311 2.63261 2.04150 2.62074 2.62126 2.61430 2.04479 2.77626 2.53502 2.82994 2.83007 2.06986 2.07087 2.05769 2.07116 2.05408 2.06999 2.09336 1.91793 2.17842 2.16406 1.94052 1.84335 1.94020 1.88289 1.84108 1.96389 1.98778 1.81291 1.88851 1.94978 1.91866 2.00410 1.88668 1.85088 1.91436 1.93284 1.94570 1.95423 1.86665 1.79258 1.97265 1.91557 1.97244 1.92833 1.88168 1.83279 1.95914 1.91705 1.97094 1.91015 1.87367 2.17858 2.04651 2.05803 2.10549 2.11361 2.06406 2.09917 2.09352 2.09048 2.08262 2.07466 2.12591 2.08598 2.08214 2.11501 2.07138 2.11779 2.09399 2.17705 2.29273 1.81335 1.86736 2.11784 2.29798 2.16130 1.88550 2.23638 2.12000 2.13257 2.03062 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0.00001 0.00004 -0.00003 -0.00008 -0.00031 -0.00035 -0.00018 -0.00021 0.00007 0.00003 0.00020 0.00023 -0.00005 -0.00001 -0.00012 -0.00013 -0.00012 -0.00009 -0.00010 -0.00009 -0.00013 -0.00014 -0.00013 0.00016 0.00018 0.00018 0.00013 0.00015 0.00015 0.00018 0.00020 0.00020 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00012 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00015 -0.00016 -0.00016 0.00007 0.00007 0.00007 0.00006 0.00007 0.00006 0.00006 0.00006 0.00006 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00007 -0.00002 -0.00006 -0.00001 0.00006 0.00006 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00006 -0.00000 -0.00003 -0.00008 -0.00011 -0.00031 -0.00030 -0.00029 -0.00028 -0.00028 -0.00027 -0.00014 -0.00014 -0.00014 -0.00017 -0.00017 -0.00017 3.31323 2.55927 2.75813 2.54843 2.66508 2.55863 2.29411 2.27441 2.68528 2.65452 2.62286 2.88776 2.92661 2.06394 2.89978 2.07011 2.06327 2.93212 2.06365 2.06426 2.90796 2.06475 2.06939 2.06403 2.06862 2.64048 2.66311 2.63261 2.04150 2.62074 2.62127 2.61430 2.04479 2.77625 2.53502 2.82993 2.83007 2.06986 2.07086 2.05769 2.07116 2.05408 2.06999 2.09337 1.91792 2.17843 2.16405 1.94052 1.84337 1.94022 1.88290 1.84108 1.96386 1.98776 1.81292 1.88852 1.94977 1.91865 2.00410 1.88667 1.85089 1.91436 1.93286 1.94568 1.95424 1.86664 1.79257 1.97265 1.91557 1.97244 1.92833 1.88167 1.83278 1.95915 1.91705 1.97095 1.91014 1.87367 2.17857 2.04651 2.05803 2.10549 2.11362 2.06405 2.09917 2.09353 2.09048 2.08263 2.07464 2.12591 2.08596 2.08214 2.11503 2.07136 2.11779 2.09400 2.17705 2.29272 1.81336 1.86735 2.11781 2.29803 2.16131 1.88551 2.23637 2.12000 2.13257 2.03061 1.91062 1.90777 1.97852 1.86204 1.90257 1.89870 1.90617 1.98195 1.90566 1.90045 1.86146 1.90432 -3.01463 1.28020 -0.91087 0.03572 -3.11856 -0.01222 3.12863 -3.13866 0.00506 2.00404 -1.13463 -1.11488 2.02964 -0.00166 -3.13305 3.11977 -0.01162 3.12621 -0.01314 0.00457 -3.13477 -1.49657 2.74810 0.67329 0.55954 -1.47897 2.72940 2.73663 0.69812 -1.37670 1.81124 -0.29192 -2.34817 -0.17854 -2.28171 1.94523 -2.34061 1.83941 -0.21684 -0.72472 -2.85561 1.32650 1.29261 -0.83828 -2.93935 -2.85902 1.29328 -0.80779 -0.26815 -2.41591 1.78416 1.81457 -0.33319 -2.41631 -2.37816 1.75726 -0.32586 0.60921 2.74936 -1.44779 2.74024 -1.40279 0.68324 -1.43295 0.70720 2.79324 3.13763 -0.01219 0.00879 -3.14103 0.00627 -3.13385 3.13608 -0.00404 3.14099 -0.00353 0.00740 -3.13712 -0.02088 3.13174 3.12362 -0.00694 3.13706 0.00413 -0.00600 -3.13892 -3.11903 0.01402 0.01156 -3.13857 -3.11627 0.02618 0.01415 -3.12659 0.00317 -3.13618 -3.13938 0.00446 2.18710 -2.06236 0.05885 -0.95661 1.07711 -3.08486 -2.05764 0.06699 2.19622 1.08609 -3.07247 -0.94324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001153 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.287818e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 19 20 22 22 23 23 23 24 24 24 16 17 8 13 20 21 19 21 15 19 21 9 10 25 11 26 27 12 28 29 12 30 31 32 33 14 16 15 34 17 18 18 35 20 22 23 24 36 37 38 39 40 41 1.7533 1.3543 1.4596 1.3486 1.4103 1.354 1.214 1.2036 1.421 1.4047 1.388 1.5281 1.5487 1.0922 1.5345 1.0955 1.0918 1.5516 1.092 1.0924 1.5388 1.0926 1.0951 1.0922 1.0947 1.3973 1.4093 1.3931 1.0803 1.3868 1.3871 1.3834 1.0821 1.4691 1.3415 1.4975 1.4976 1.0953 1.0959 1.0889 1.096 1.087 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 8 20 15 15 19 3 3 3 9 9 10 8 8 8 11 11 26 8 8 8 12 12 28 9 9 9 12 12 30 10 10 10 11 11 32 3 3 14 13 13 15 7 7 14 1 1 13 2 2 15 16 16 17 5 5 7 4 4 19 4 4 6 20 20 23 22 22 22 36 36 37 22 22 22 39 39 40 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 21 19 21 21 9 10 25 10 25 25 11 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 14 16 16 15 34 34 14 17 17 13 18 18 15 18 18 17 35 35 7 20 20 19 22 22 6 7 7 23 24 24 36 37 38 37 38 38 39 40 41 40 41 41 119.9409 109.889 124.814 123.9915 111.1835 105.6163 111.1651 107.8817 105.4862 112.5227 113.8913 103.8721 108.2036 111.714 109.9309 114.8267 108.0987 106.0477 109.685 110.7434 111.4805 111.9693 106.9511 102.7071 113.0246 109.7538 113.0125 110.4851 107.8121 105.0111 112.2507 109.8387 112.9267 109.4433 107.3536 124.8232 117.2565 117.9165 120.6356 121.1007 118.2621 120.2739 119.95 119.7759 119.3255 118.869 121.8055 119.5179 119.298 121.1812 118.6813 121.3403 119.9765 124.7355 131.3638 103.8974 106.9921 121.3435 131.6644 123.8333 108.0314 128.1352 121.4668 122.1872 116.3459 109.4705 109.307 113.361 106.6868 109.0096 108.7872 109.2157 113.5573 109.186 108.8877 106.654 109.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 D107 D108 D109 13 13 13 8 8 21 21 20 20 19 19 21 21 15 15 21 21 15 15 19 19 3 3 3 10 10 10 25 25 25 3 3 3 9 9 9 25 25 25 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 3 3 16 16 3 3 14 14 13 13 34 34 7 7 14 14 1 1 13 13 2 2 15 15 5 5 7 7 4 4 19 19 20 20 20 24 24 24 20 20 20 23 23 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 8 8 8 13 13 20 20 21 21 15 15 15 15 19 19 19 19 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 9 10 25 14 16 19 22 6 7 14 17 14 17 5 20 5 20 4 6 4 6 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 10 32 33 10 32 33 10 32 33 15 34 15 34 1 18 1 18 7 17 7 17 2 18 2 18 17 35 17 35 16 35 16 35 4 22 4 22 23 24 23 24 36 37 38 36 37 38 39 40 41 39 40 -172.7235 73.3531 -52.1862 2.0439 -178.6835 -0.6986 179.2621 -179.8328 0.2874 114.8248 -65.0049 -63.8603 116.31 -0.0849 -179.4982 178.7459 -0.6674 179.1072 -0.7659 0.2649 -179.6082 -85.7402 157.4622 38.5835 32.0646 -84.7329 156.3884 156.8046 40.0071 -78.8716 103.7674 -16.736 -134.5506 -10.2374 -130.7408 111.4446 -134.1175 105.3791 -12.4355 -41.5243 -163.6153 76.0021 74.0594 -48.0316 -168.4142 -163.8103 74.0988 -46.2838 -15.3569 -138.414 102.232 103.9747 -19.0823 -138.4363 -136.2502 100.6927 -18.6612 34.9015 157.5228 -82.956 157.0006 -80.3781 39.1432 -82.1052 40.5161 160.0374 179.771 -0.7 0.5028 -179.9682 0.3602 -179.5552 179.6845 -0.2309 179.9691 -0.2008 0.427 -179.7429 -1.1999 179.4322 178.9694 -0.3984 179.7406 0.2373 -0.3436 -179.847 -178.7066 0.8036 0.6626 -179.8271 -178.5465 1.4984 0.8112 -179.1439 0.1816 -179.6883 -179.8687 0.2614 125.3294 -118.1473 3.3889 -54.7935 61.7298 -176.734 -117.886 3.8461 125.8422 62.2379 -176.03 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0434416119 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 0 336.6376031999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;7;3;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5361,-2.6727,.2536;-1.4386,-2.5891,.9953;3.104,.0567,-.4495;-3.2602,1.4349,.9072;-2.7834,-1.1905,-1.3202;-1.2594,1.6552,1.884;-1.6857,.0389,.2849;3.1143,1.4204,-.8943;4.5273,1.6975,-1.3925;2.9009,2.4068,.2731;5.2818,2.1483,-.1471;4.2684,3.0649,.5352;1.9515,-.5253,-.1144;.7074,.0961,-.1196;-.4324,-.602,.2567;2.0093,-1.8763,.2549;-.3381,-1.9305,.6224;.8778,-2.5819,.6148;-2.781,-.3194,-.4886;-3.8307,.6049,-.0481;-1.9841,1.0993,1.114;-5.1122,.7244,-.4039;-6.0036,1.756,.2017;-5.7541,-.1623,-1.4163;2.3723,1.5346,-1.6901;4.4822,2.5206,-2.1108;4.963,.841,-1.9095;2.5411,1.8821,1.1602;2.1388,3.1457,.0227;6.2219,2.6506,-.3782;5.5185,1.2905,.4881;4.4643,3.2047,1.5986;4.3028,4.0534,.0719;.5994,1.1312,-.4132;.9384,-3.6242,.8987;-6.5671,2.2627,-.5836;-6.7393,1.2674,.8452;-5.4834,2.5064,.7911;-6.0193,.4246,-2.2987;-5.142,-.9991,-1.7342;-6.6901,-.5525,-1.0122; 0.000000 5.030386 0.000000 2.851478 5.451832 0.000000 7.968115 4.418026 6.651584 0.000000 6.679085 3.020967 6.080707 3.475910 0.000000 6.662310 4.340082 5.199927 2.237469 4.548447 0.000000 5.883998 2.733550 4.845666 2.194398 2.300624 2.313338 0.000000 4.271903 6.354156 1.434421 6.624262 6.463846 5.186835 5.132141 0.000000 4.773933 7.724454 2.367918 8.124227 7.860733 6.649999 6.645670 1.523610 0.000000 5.119147 6.656665 2.467049 6.269444 6.913051 4.524074 5.161718 1.543192 2.433674 0.000000 5.142902 8.301221 3.034577 8.636354 8.807414 6.866936 7.292545 2.405402 1.524365 2.431503 0.000000 5.790984 8.046632 3.372592 7.712041 8.442665 5.861940 6.683556 2.465688 2.377604 1.540087 1.527307 0.000000 2.694011 4.121038 1.333913 5.661158 4.931078 4.365586 3.702281 2.397149 3.634420 3.106301 4.270828 4.322008 0.000000 3.975844 3.613593 2.419533 4.311498 3.909216 3.211513 2.427662 2.854372 4.333166 3.210198 5.013737 4.682276 1.390695 0.000000 4.476310 2.346513 3.665929 3.545272 2.891332 2.903014 1.407924 4.242010 5.710195 4.490497 6.354493 5.968408 2.413874 1.388575 0.000000 1.722054 3.597778 2.330485 6.257636 5.091305 5.080354 4.161973 3.661978 4.671833 4.374974 5.202662 5.440343 1.401732 2.392819 2.754256 0.000000 3.961937 1.335537 4.116603 4.466103 3.209476 3.911272 2.410102 5.044667 6.394875 5.424548 6.986559 6.795721 2.785658 2.398075 1.381124 2.376662 0.000000 2.684362 2.347357 3.612659 5.774375 4.368560 4.912382 3.680876 4.826820 5.971716 5.394176 6.507712 6.587030 2.431904 2.782074 2.400979 1.381242 1.379397 0.000000 6.781975 3.025823 5.897117 2.292484 1.204399 3.441472 1.387912 6.160048 7.635135 6.347893 8.438842 7.886385 4.751723 3.532322 2.480110 5.091549 3.130120 4.441052 0.000000 8.068678 4.124611 6.967854 1.388200 2.436898 3.383528 2.243252 7.043716 8.535573 6.975935 9.242752 8.484494 5.891965 4.567029 3.619048 6.352444 4.367576 5.724015 1.466298 0.000000 6.741001 3.730361 5.424003 1.335650 3.436163 1.194738 1.378668 5.489088 7.002718 5.126356 7.448727 6.579684 4.431384 3.126050 2.457037 5.053638 3.482871 4.689378 2.283775 2.237122 0.000000 9.314825 5.141236 8.243376 2.377729 3.151156 4.576619 3.561621 8.270447 9.738738 8.215703 10.494177 9.713649 7.179216 5.860262 4.908732 7.610078 5.558175 6.917265 2.555584 1.335331 3.497043 0.000000 10.517722 6.352091 9.287586 2.850725 4.622566 5.034666 4.647524 9.189660 10.650980 8.928462 11.297546 10.360377 8.281768 6.920651 6.049870 8.797894 6.772350 8.144987 3.894712 2.471653 4.173681 1.491869 0.000000 9.767302 5.507214 8.913430 3.764201 3.145149 5.865027 4.414385 9.023698 10.448276 9.184957 11.346412 10.708596 7.823273 6.595383 5.595766 8.124171 6.051126 7.345886 3.118487 2.481944 4.712404 1.491023 2.521907 0.000000 4.778504 6.224041 2.063678 6.203347 5.843260 5.096862 4.754423 1.094124 2.181543 2.212398 3.350079 3.299903 2.627419 2.703286 4.027625 3.943261 4.970040 4.948942 5.606869 6.483583 5.199078 7.637258 8.589690 8.306193 0.000000 5.784066 8.414964 3.275657 8.380490 8.196674 7.047911 7.066846 2.135734 1.093378 2.863017 2.152770 2.709914 4.434812 4.908389 6.285647 5.571741 7.107622 6.815880 7.965589 8.776557 7.364251 9.909169 10.764919 10.604828 2.366614 0.000000 4.365899 7.821957 2.490502 8.712520 8.029959 7.332885 7.047203 2.187203 1.091158 3.386439 2.217374 3.377083 3.762746 4.676400 5.990433 4.559905 6.495679 5.897260 7.958294 8.991573 7.580880 10.187687 11.205330 10.775265 2.690893 1.758550 0.000000 4.749596 5.988044 2.498008 5.824066 6.629032 3.875418 4.693541 2.182386 3.239672 1.091644 3.048135 2.184736 2.787167 2.861955 3.978646 3.902331 4.807870 4.794974 5.990816 6.609922 4.592660 7.896817 8.599192 8.923519 2.876460 3.856855 4.046314 0.000000 5.988275 6.828668 3.270486 5.732244 6.695806 4.151290 4.934271 2.183825 3.131293 1.090569 3.301826 2.191886 3.678347 3.371856 4.550980 5.029007 5.680013 5.894563 6.039218 6.488068 4.730410 7.656448 8.262029 8.678226 2.363058 3.230232 4.125642 1.747092 0.000000 5.995797 9.382025 4.056371 9.645741 9.835428 7.878880 8.353999 3.381772 2.192928 3.393024 1.090635 2.195895 5.328413 6.082927 7.433865 6.216027 8.063572 7.544823 9.480713 10.263864 8.483554 11.496569 12.271811 12.345615 4.217348 2.458749 2.684074 4.062651 4.132460 0.000000 4.437530 7.981761 2.868954 8.789889 8.851332 6.929669 7.314865 2.776280 2.164457 2.853802 1.093243 2.171011 4.047659 4.994266 6.248889 4.732563 6.685266 6.045474 8.510371 9.389555 7.531041 10.683003 11.534978 11.524269 3.834443 3.056375 2.501841 3.109076 3.883341 1.759271 0.000000 6.100360 8.293096 3.994322 7.954782 8.964717 5.936527 7.040594 3.349700 3.349993 2.199489 2.198101 1.090274 4.812661 5.170154 6.345875 5.800765 7.098358 6.878643 8.322821 8.847434 6.800694 10.093101 10.659543 11.173283 4.240481 3.772041 4.259392 2.374861 2.809766 2.702539 2.451231 0.000000 6.772086 8.828277 4.205015 8.046994 8.924719 6.322400 7.212709 3.046063 2.783010 2.171898 2.153097 1.092249 5.150549 5.350179 6.643039 6.360415 7.592676 7.486848 8.343582 8.835162 7.024107 9.997536 10.560124 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3.390464 2.204546 3.411563 1.092616 2.208256 5.327757 6.103957 7.453313 6.197264 8.063426 7.530976 9.507297 10.295818 8.550172 11.512235 12.287709 12.326311 4.245232 2.477949 2.702752 4.096811 4.138220 0.000000 4.348955 7.960658 2.824592 8.858308 8.819867 7.052354 7.336046 2.771433 2.165581 2.876926 1.095075 2.178683 4.007496 4.986387 6.238222 4.663481 6.647212 5.985071 8.510905 9.414121 7.599304 10.696555 11.564882 11.492666 3.829738 3.064599 2.493296 3.150334 3.902292 1.767768 0.000000 5.966615 8.233863 3.953577 8.059778 8.993300 6.047345 7.079763 3.348993 3.366613 2.209965 2.206916 1.092237 4.759990 5.168767 6.329424 5.691475 7.027537 6.768551 8.370918 8.929779 6.881888 10.180863 10.765157 11.231400 4.266078 3.804402 4.266854 2.388843 2.839616 2.721060 2.450768 0.000000 6.758105 8.854329 4.220886 8.129057 9.014130 6.408520 7.285982 3.074592 2.819266 2.181434 2.165120 1.094665 5.170578 5.400847 6.685587 6.351218 7.604912 7.479207 8.426995 8.917228 7.099212 10.073624 10.623819 11.069823 3.703334 2.723947 3.869188 3.009166 2.355237 2.428417 3.055527 1.761963 0.000000 4.896660 4.494690 2.731502 4.099384 4.198224 3.061468 2.635490 2.585099 4.098545 2.770312 4.832088 4.313700 2.163083 1.080318 2.129110 3.398374 3.372049 3.874885 3.673239 4.464515 3.020501 5.704960 6.634775 6.522828 2.199857 4.476021 4.599829 2.625781 2.665532 5.861205 5.017482 4.877673 4.826129 0.000000 2.862433 2.598301 4.511833 6.641095 5.003902 5.834362 4.570293 5.831509 6.869576 6.364848 7.276281 7.427250 3.428182 3.877064 3.389865 2.157834 2.140234 1.082057 5.210454 6.507831 5.594754 7.647319 8.902097 7.960054 6.009592 7.782379 6.698230 5.672818 6.962114 8.281583 6.661601 7.582166 8.401680 4.956741 0.000000 11.270200 7.341979 9.795054 3.656744 5.178271 5.826611 5.397230 9.543968 10.936590 9.400612 11.731480 10.846311 8.888575 7.509358 6.790785 9.528136 7.638458 8.985727 4.558739 3.211016 4.970848 2.129752 1.095322 2.767044 8.801554 10.919744 11.450050 9.199947 8.677018 12.662224 12.063160 11.261623 10.958374 7.116702 9.705243 0.000000 11.203587 6.763486 10.095939 3.581430 5.172063 5.730671 5.331914 10.055670 11.530398 9.848699 12.213273 11.317357 9.036041 7.691420 6.727646 9.463691 7.330227 8.712613 4.523819 3.170095 4.887518 2.128076 1.095855 2.815840 9.437314 11.667811 12.021656 9.457809 9.242902 13.206391 12.403405 11.607249 11.565433 7.502972 9.294975 1.757824 0.000000 10.463038 6.537224 9.018288 2.430425 5.038387 4.430777 4.542299 8.806431 10.255576 8.441872 10.855981 9.852796 8.083494 6.698118 5.953408 8.712373 6.812210 8.168222 4.096096 2.634296 3.765680 2.172896 1.088884 3.493931 8.224360 10.336940 10.855144 8.102536 7.748690 11.811292 11.122674 10.127701 10.023201 6.334876 8.900317 1.778306 1.776276 0.000000 10.434490 6.560756 9.301730 4.389639 3.807735 6.518416 5.122243 9.267448 10.610099 9.539190 11.636894 11.061170 8.334215 7.096852 6.294459 8.785361 6.916285 8.162244 3.833545 3.174754 5.384781 2.127090 2.818387 1.096010 8.421629 10.653160 10.887559 9.386016 8.996473 12.591582 11.889714 11.617710 11.293942 6.914025 8.772427 2.596165 3.215782 3.795779 0.000000 9.064545 5.003652 8.324256 4.058968 2.364970 5.944587 4.125399 8.546375 9.923377 8.927181 10.925885 10.475630 7.231680 6.105328 5.122870 7.460392 5.486005 6.692145 2.724636 2.651226 4.743414 2.173830 3.493431 1.086973 7.793882 10.132460 10.099080 8.656300 8.569177 11.932265 11.032316 10.992237 10.868884 6.176793 7.193898 3.788647 3.790415 4.333090 1.775965 0.000000 10.533691 6.055764 9.779492 4.417080 3.919530 6.558338 5.192148 9.945262 11.373562 10.130363 12.280588 11.675236 8.653571 7.443494 6.380088 8.882630 6.732989 8.024971 3.915299 3.217272 5.430720 2.126253 2.757150 1.095393 9.226713 11.561977 11.642034 9.792975 9.681423 13.295880 12.399842 12.107667 12.027460 7.455171 8.479306 3.034680 2.582710 3.778708 1.757631 1.777919 0.000000 C17H17ClFNO4 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 0 336.6376031999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;7;3;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5592,2.7888,-.0538;-1.4297,2.7151,-.9595;3.0871,-.005,.5844;-3.2903,-1.3726,-.9184;-2.8009,1.2225,1.391;-1.2986,-1.511,-1.9722;-1.7075,.0484,-.2872;3.0856,-1.426,.9177;4.4837,-1.7231,1.4583;2.9398,-2.2984,-.3535;5.3115,-2.0116,.1989;4.3529,-2.8678,-.6474;1.9401,.601,.2158;.6909,-.0224,.1585;-.441,.6903,-.231;2.0116,1.9676,-.1211;-.3298,2.0326,-.5614;.8884,2.6857,-.5044;-2.8034,.3637,.533;-3.8493,-.5727,.0998;-2.0106,-.9958,-1.1499;-5.1177,-.7414,.5025;-5.9985,-1.7885,-.1063;-5.7325,.1016,1.5769;2.3046,-1.595,1.6622;4.4258,-2.6223,2.0813;4.8598,-.9057,2.0768;2.5757,-1.6853,-1.1806;2.2045,-3.0908,-.1966;6.2566,-2.5156,.4148;5.5423,-1.0728,-.3155;4.5932,-2.8485,-1.7127;4.4091,-3.9104,-.3188;.5771,-1.0677,.4064;.9524,3.7343,-.7639;-6.4025,-2.4303,.684;-6.8559,-1.3053,-.5882;-5.4873,-2.4091,-.8406;-6.0161,-.5389,2.4199;-5.0774,.8899,1.9387;-6.6574,.5496,1.1979; 0.3680459 0.1185377 0.0989207 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= 654 654 654 654 654 MxSgAt= 41 MxSgA2= 41. 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= 638 RedAO= T EigKep= 1.22D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 7.74D-07 NBFU= 635 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= 654 654 654 654 654 MxSgAt= 41 MxSgA2= 41. 1 -1.22159343e+00 -1.46535406e+00 9.54848860e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 9 8 8 8 8 7 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 1 1 0.012915695 -0.008274392 0.000419118 -0.011495793 -0.007596845 0.004683626 0.009129789 -0.002083452 -0.000984515 -0.009518828 0.013295369 0.008003415 -0.000975056 -0.012734202 -0.012125418 0.009892537 0.008019318 0.012015515 0.004522697 -0.001141419 0.000899890 -0.001693604 0.008049269 -0.005485454 0.002585952 -0.001145672 -0.005397929 -0.004547236 0.002636245 0.003171978 0.005301859 -0.000060168 0.000941877 0.001197536 0.003554780 0.003717688 -0.006600694 -0.002428569 0.001126323 -0.001132178 0.005840556 -0.001932800 0.003976394 -0.000389718 -0.000658589 -0.005811644 0.001720571 0.000653665 0.008132461 0.002692448 -0.002743191 -0.000521039 -0.005022893 0.001843613 -0.006656451 0.006433221 0.003237017 -0.002771562 -0.006011296 -0.006761063 0.001896055 -0.003004939 -0.003421225 -0.003848433 0.000466434 -0.001136194 -0.001158092 0.003258421 0.001366723 -0.000610768 -0.003260858 -0.002113343 0.000031747 -0.001286085 0.000325861 -0.000470917 0.001466752 -0.000742807 -0.000720196 -0.001525974 0.000459404 0.000006166 -0.002008068 -0.000529058 -0.001164209 0.000799892 -0.000474994 0.001415299 0.000741483 -0.000428448 -0.000517382 -0.001629061 0.000651656 0.000258249 -0.000015315 0.001606174 0.000020962 0.001593904 -0.001086404 0.000116873 -0.000717854 0.000902183 -0.000612551 -0.000202756 0.000111150 -0.001141653 0.000725914 -0.001886929 -0.001603177 -0.001513030 0.001342407 0.002357804 0.000325737 0.001051356 -0.000519926 0.001762032 -0.001872090 0.002622844 -0.000921496 0.000101015 -0.002289531 -0.000408284 0.001148796 0.013295369 0.004337042 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1574.14606430411 -1574.14606559470 -0.000001290587 -1574.14606560316 -0.000000008454 -1574.14606560631 -0.000000003150 -1574.14606560671 -0.000000000408 -1574.14606560704 -0.000000000328 -1574.14606560701 0.000000000034 -1574.14606560692 0.000000000089 -1574.14606561 8 1.568630502934e+03 -8.141720442503e+03 2.776581555132e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731807 LenY= 11323292901 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) PT66002.500S 2023-03-10T16:28:18.000 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 Cl F O O O O N 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 H H 0.281993 -0.164743 0.081410 -0.157159 -0.361299 -0.394519 0.289438 -0.066306 -0.531927 -0.074948 -0.200217 -0.529709 -1.995178 0.552920 -0.464894 0.698692 -0.126203 0.300877 -0.339845 0.573778 0.506995 0.630716 -0.652495 -0.856221 0.204316 0.168349 0.172221 0.187796 0.174312 0.157378 0.156995 0.160025 0.159522 0.200383 0.186864 0.174543 0.192793 0.171736 0.184488 0.176418 0.170704 -0.00000 -101.56485 -24.70817 -19.20658 -19.16340 -19.13730 -19.13338 -14.39850 -10.35907 -10.31733 -10.27821 -10.26224 -10.25385 -10.25341 -10.24713 -10.23038 -10.22260 -10.20374 -10.20109 -10.17317 -10.17121 -10.16389 -10.16314 -10.15948 -10.15829 -9.47936 -7.24406 -7.23428 -7.23366 -1.24674 -1.16486 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0.69965 0.70004 0.70282 0.70955 0.71011 0.71511 0.71897 0.72456 0.72787 0.73413 0.73884 0.74527 0.75189 0.75732 0.75898 0.76406 0.76622 0.77489 0.78047 0.79060 0.79647 0.80630 0.81837 0.82112 0.84213 0.84475 0.85512 0.86832 0.86947 0.87134 0.87944 0.88329 0.89037 0.90883 0.91352 0.92159 0.92904 0.93874 0.94281 0.95940 0.96678 0.97415 0.97868 0.98724 0.99666 1.00342 1.00955 1.02066 1.02339 1.03578 1.04232 1.04871 1.05147 1.05728 1.07499 1.07939 1.09604 1.10747 1.12084 1.12807 1.13335 1.13684 1.14300 1.16309 1.16788 1.17021 1.18743 1.19451 1.20099 1.21158 1.21947 1.22931 1.23816 1.25500 1.26201 1.26315 1.26543 1.27705 1.28459 1.29617 1.29737 1.31339 1.31593 1.33581 1.34730 1.35716 1.36999 1.37644 1.39768 1.40365 1.41832 1.42725 1.43611 1.44231 1.45615 1.46082 1.46511 1.47059 1.47702 1.48702 1.50371 1.51293 1.52261 1.53493 1.53823 1.54438 1.55361 1.55981 1.56446 1.56797 1.57004 1.57568 1.58442 1.59360 1.60000 1.61211 1.61842 1.62121 1.62315 1.63069 1.64553 1.66277 1.66880 1.67844 1.68093 1.68397 1.69090 1.69306 1.70316 1.71772 1.72009 1.72946 1.73206 1.73772 1.74438 1.75004 1.76613 1.77831 1.78650 1.79749 1.80252 1.80798 1.82120 1.83584 1.84623 1.85302 1.85619 1.85830 1.87300 1.88008 1.89397 1.89795 1.90103 1.93168 1.93519 1.94919 1.95425 1.97190 1.98128 1.98421 1.99406 2.00573 2.02451 2.03452 2.04648 2.05493 2.06454 2.08349 2.08760 2.10244 2.10815 2.11911 2.12174 2.13114 2.14718 2.15684 2.16385 2.19263 2.20962 2.21421 2.22129 2.23458 2.24407 2.26792 2.28133 2.29020 2.29541 2.29929 2.30239 2.31561 2.32612 2.33071 2.34419 2.36671 2.38329 2.40216 2.41175 2.44013 2.44687 2.46818 2.48594 2.49796 2.50022 2.51110 2.51260 2.52253 2.52684 2.54273 2.55457 2.56052 2.57239 2.58280 2.59770 2.60288 2.60414 2.61535 2.61787 2.63805 2.64793 2.66076 2.66892 2.67859 2.68541 2.69027 2.71996 2.72400 2.73942 2.74624 2.75345 2.76074 2.76327 2.77405 2.79191 2.80031 2.81124 2.81266 2.83867 2.84295 2.85044 2.85328 2.85617 2.86581 2.87278 2.88658 2.89176 2.90199 2.90639 2.91541 2.93298 2.95046 2.96517 2.98492 2.99353 3.00816 3.03900 3.05005 3.06200 3.07903 3.09274 3.09539 3.09977 3.12315 3.16029 3.16746 3.17298 3.18505 3.19039 3.20442 3.21830 3.23752 3.27849 3.30701 3.31916 3.33811 3.35694 3.36262 3.36918 3.39036 3.40095 3.43403 3.49295 3.50901 3.54049 3.55259 3.58756 3.60350 3.64101 3.74937 3.75416 3.76386 3.78184 3.78413 3.82477 3.82609 3.83228 3.83448 3.84436 3.85853 3.88403 3.94274 3.96359 3.96931 3.97509 4.01962 4.07083 4.09796 4.10472 4.11455 4.12079 4.13313 4.19541 4.25115 4.26454 4.28495 4.33629 4.38760 4.42520 4.85030 4.86041 4.87704 4.99487 5.02694 5.06006 5.08693 5.09400 5.21060 5.28387 5.40566 5.42087 5.72044 5.80580 5.85318 5.93335 6.34847 6.48066 6.76149 9.80015 23.53318 23.62497 23.82184 23.85296 23.88333 23.88716 23.89425 23.91786 23.92887 23.94401 23.95548 23.96709 23.98759 24.00793 24.07566 24.14945 24.19151 25.85413 26.21165 26.63292 35.57021 49.91848 50.00029 50.02206 50.06397 66.80299 215.79591 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 Cl F O O O O N 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 H H 0.317120 -0.174150 0.048381 -0.166254 -0.351690 -0.390046 0.292685 -0.031218 -0.525884 -0.098092 -0.203887 -0.522969 -1.975304 0.503379 -0.484476 0.740764 -0.138126 0.297252 -0.382380 0.593070 0.498724 0.623980 -0.638720 -0.846068 0.204824 0.169484 0.173279 0.186654 0.174693 0.158733 0.159464 0.161620 0.160400 0.203767 0.190981 0.179004 0.185997 0.173621 0.179760 0.178082 0.173547 -0.00000 -1.25233264e+00 -1.59302066e+00 1.06455938e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1831 -4.0491 2.7058 5.8180 -111.4775 -147.2298 -155.7272 0.1408 -3.3226 -13.3350 26.6674 -9.0850 -17.5824 0.1408 -3.3226 -13.3350 -277.8198 12.2378 7.4793 20.0557 -87.1338 30.1475 8.5441 6.4834 8.0630 10.2838 -8936.9579 -2824.7453 -858.6300 152.9288 -115.8044 21.9671 -64.5411 0.5254 -45.9885 -2204.4243 -1882.7441 -649.8514 -86.6230 2.6664 -0.2848 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1574.1460656 3.204E-9 4.394E-6 19.8439391,-7.6207243,-12.2232148,0.2615774,2.4516149,-10.1237892 C01 [X(C17H17Cl1F1N1O4)] -1.2738541 1.5316099 -1.1273 -0.000003084 -0.000001295 -0.000002206 -0.000005311 -0.000001674 -0.000005688 -0.000004093 -0.000006207 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-0.000001854 0.000006837 0.000001005 -0.000002107 0.000004480 -0.000000494 -0.000002399 0.000006919 0.000001334 -0.000001089 0.000007992 -0.000002787 -0.000001100 0.000000149 -0.000001051 -0.000001243 -0.000005810 0.000001200 0.000004183 -0.000001356 -0.000000653 0.000001502 -0.000003657 0.000000139 0.000000994 -0.000000166 0.000002276 0.000004471 -0.000005185 -0.000000358 0.000003269 -0.000005911 0.000000283 0.000003087 -0.000006993 336.6376031999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;7;3;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5919,-2.679,.2316;-1.3941,-2.6208,1.1538;3.0864,.0792,-.5248;-3.3003,1.4406,.9436;-2.7904,-1.2466,-1.2534;-1.3064,1.6463,1.9822;-1.704,.011,.3679;3.068,1.4843,-.9193;4.4607,1.773,-1.478;2.9171,2.4093,.3135;5.2898,2.1249,-.2357;4.3249,3.0063,.5767;1.9477,-.5228,-.1256;.6918,.0888,-.0902;-.4306,-.6187,.3343;2.0356,-1.8726,.2697;-.3033,-1.9442,.7221;.9219,-2.5858,.6883;-2.7994,-.3515,-.4333;-3.854,.5913,-.0367;-2.0156,1.0882,1.1859;-5.1257,.7285,-.4411;-6.0158,1.7912,.1254;-5.7349,-.1669,-1.4755;2.2824,1.6124,-1.6672;4.3905,2.6438,-2.139;4.8436,.9338,-2.0621;2.5628,1.8287,1.1679;2.1724,3.1861,.1256;6.2285,2.6293,-.4771;5.5329,1.2118,.3178;4.5692,3.0359,1.6409;4.3682,4.0343,.2031;.5654,1.121,-.3827;.9984,-3.6213,.9927;-6.4298,2.3938,-.6902;-6.866,1.32,.6314;-5.5089,2.4486,.8301;-6.0287,.4333,-2.3442;-5.0724,-.9629,-1.8056;-6.6534,-.6083,-1.0736; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization pentoxazone CONF2 octanol EM64L-G16RevC.01 117 C1[X(C17H17ClFNO4)] 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 0 336.6376031999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;7;3;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5919,-2.679,.2316;-1.3941,-2.6208,1.1538;3.0864,.0792,-.5248;-3.3003,1.4406,.9436;-2.7904,-1.2466,-1.2534;-1.3064,1.6463,1.9822;-1.704,.011,.3679;3.068,1.4843,-.9193;4.4607,1.773,-1.478;2.9171,2.4093,.3135;5.2898,2.1249,-.2357;4.3249,3.0063,.5767;1.9477,-.5228,-.1257;.6918,.0888,-.0902;-.4306,-.6187,.3343;2.0356,-1.8726,.2697;-.3033,-1.9442,.7221;.9219,-2.5858,.6883;-2.7994,-.3515,-.4333;-3.854,.5913,-.0367;-2.0156,1.0882,1.1859;-5.1257,.7285,-.4411;-6.0158,1.7912,.1254;-5.7349,-.1669,-1.4755;2.2824,1.6124,-1.6672;4.3905,2.6438,-2.139;4.8436,.9338,-2.0621;2.5628,1.8287,1.1679;2.1724,3.1861,.1256;6.2285,2.6293,-.4771;5.5329,1.2118,.3178;4.5692,3.0359,1.6409;4.3682,4.0343,.2031;.5654,1.121,-.3827;.9984,-3.6213,.9927;-6.4298,2.3938,-.6902;-6.866,1.32,.6314;-5.5089,2.4486,.8301;-6.0287,.4333,-2.3442;-5.0724,-.9629,-1.8056;-6.6534,-.6083,-1.0736; Optimization pentoxazone CONF2 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 35 19 16 16 16 16 14 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 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 1 0 0 0 0 2 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 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/pentoxazone/gaussian/octanol/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 19 20 22 22 23 23 23 24 24 24 16 17 8 13 20 21 19 21 15 19 21 9 10 25 11 26 27 12 28 29 12 30 31 32 33 14 16 15 34 17 18 18 35 20 22 23 24 36 37 38 39 40 41 1.7533 1.3543 1.4596 1.3486 1.4103 1.354 1.214 1.2036 1.421 1.4047 1.388 1.5281 1.5487 1.0922 1.5345 1.0955 1.0918 1.5516 1.092 1.0924 1.5388 1.0926 1.0951 1.0922 1.0947 1.3973 1.4093 1.3931 1.0803 1.3868 1.3871 1.3834 1.0821 1.4691 1.3415 1.4975 1.4976 1.0953 1.0959 1.0889 1.096 1.087 1.0954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 8 20 15 15 19 3 3 3 9 9 10 8 8 8 11 11 26 8 8 8 12 12 28 9 9 9 12 12 30 10 10 10 11 11 32 3 3 14 13 13 15 7 7 14 1 1 13 2 2 15 16 16 17 5 5 7 4 4 19 4 4 6 20 20 23 22 22 22 36 36 37 22 22 22 39 39 40 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 21 19 21 21 9 10 25 10 25 25 11 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 14 16 16 15 34 34 14 17 17 13 18 18 15 18 18 17 35 35 7 20 20 19 22 22 6 7 7 23 24 24 36 37 38 37 38 38 39 40 41 40 41 41 119.9409 109.889 124.814 123.9915 111.1835 105.6163 111.1651 107.8817 105.4862 112.5227 113.8913 103.8721 108.2036 111.714 109.9309 114.8267 108.0987 106.0477 109.685 110.7434 111.4805 111.9693 106.9511 102.7071 113.0246 109.7538 113.0125 110.4851 107.8121 105.0111 112.2507 109.8387 112.9267 109.4433 107.3536 124.8232 117.2565 117.9165 120.6356 121.1007 118.2621 120.2739 119.95 119.7759 119.3255 118.869 121.8055 119.5179 119.298 121.1812 118.6813 121.3403 119.9765 124.7355 131.3638 103.8974 106.9921 121.3435 131.6644 123.8333 108.0314 128.1352 121.4668 122.1872 116.3459 109.4705 109.307 113.361 106.6868 109.0096 108.7872 109.2157 113.5573 109.186 108.8877 106.654 109.1099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D104 D105 D106 D107 D108 D109 D110 13 13 13 8 8 21 21 20 20 19 19 21 21 15 15 21 21 15 15 19 19 3 3 3 10 10 10 25 25 25 3 3 3 9 9 9 25 25 25 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 3 3 16 16 3 3 14 14 13 13 34 34 7 7 14 14 1 1 13 13 2 2 15 15 5 5 7 7 4 4 19 19 20 20 20 24 24 24 20 20 20 23 23 23 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 13 13 20 20 21 21 15 15 15 15 19 19 19 19 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 10 25 14 16 19 22 6 7 14 17 14 17 5 20 5 20 4 6 4 6 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 10 32 33 10 32 33 10 32 33 15 34 15 34 1 18 1 18 7 17 7 17 2 18 2 18 17 35 17 35 16 35 16 35 4 22 4 22 23 24 23 24 36 37 38 36 37 38 39 40 41 39 40 41 -172.7235 73.3531 -52.1862 2.0439 -178.6835 -0.6986 179.2621 -179.8328 0.2874 114.8248 -65.0049 -63.8603 116.31 -0.0849 -179.4982 178.7459 -0.6674 179.1072 -0.7659 0.2649 -179.6082 -85.7402 157.4622 38.5835 32.0646 -84.7329 156.3884 156.8046 40.0071 -78.8716 103.7674 -16.736 -134.5506 -10.2374 -130.7408 111.4446 -134.1175 105.3791 -12.4355 -41.5243 -163.6153 76.0021 74.0594 -48.0316 -168.4142 -163.8103 74.0988 -46.2838 -15.3569 -138.414 102.232 103.9747 -19.0823 -138.4363 -136.2502 100.6927 -18.6612 34.9015 157.5228 -82.956 157.0006 -80.3781 39.1432 -82.1052 40.5161 160.0374 179.771 -0.7 0.5028 -179.9682 0.3602 -179.5552 179.6845 -0.2309 179.9691 -0.2008 0.427 -179.7429 -1.1999 179.4322 178.9694 -0.3984 179.7406 0.2373 -0.3436 -179.847 -178.7066 0.8036 0.6626 -179.8271 -178.5465 1.4984 0.8112 -179.1439 0.1816 -179.6883 -179.8687 0.2614 125.3294 -118.1473 3.3889 -54.7935 61.7298 -176.734 -117.886 3.8461 125.8422 62.2379 -176.03 -54.0339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00034 0.00117 0.00390 0.00430 0.00507 0.00747 0.00825 0.01475 0.01533 0.01587 0.01606 0.01633 0.01722 0.01749 0.01888 0.01982 0.02267 0.02707 0.02739 0.02761 0.02905 0.03079 0.03537 0.03598 0.03850 0.03958 0.04026 0.04068 0.04159 0.04490 0.04537 0.05335 0.05400 0.05512 0.05611 0.05826 0.05861 0.05977 0.06208 0.06295 0.06471 0.06901 0.07385 0.09013 0.09168 0.09370 0.11042 0.11649 0.12113 0.12339 0.13454 0.13684 0.14073 0.14513 0.15200 0.15555 0.15631 0.15962 0.17663 0.17791 0.18202 0.19652 0.20133 0.20320 0.20948 0.21248 0.21749 0.21844 0.21993 0.22533 0.22855 0.23527 0.25702 0.25834 0.26525 0.26741 0.26862 0.28182 0.28551 0.28701 0.29971 0.30935 0.32561 0.32667 0.32736 0.32797 0.32895 0.32916 0.33019 0.33078 0.33284 0.33584 0.33678 0.33793 0.33805 0.33884 0.34180 0.34641 0.35042 0.35674 0.36044 0.36326 0.36556 0.37419 0.38214 0.40365 0.41783 0.42312 0.44549 0.46838 0.47729 0.50667 0.53374 0.61111 0.80071 0.85134 Angle between quadratic step and forces= 76.29 degrees. 1 2 0.00052989 0.00000019 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D104 D105 D106 D107 D108 D109 D110 3.31323 2.55925 2.75815 2.54841 2.66505 2.55865 2.29410 2.27441 2.68529 2.65455 2.62285 2.88775 2.92659 2.06393 2.89978 2.07012 2.06327 2.93213 2.06365 2.06426 2.90797 2.06474 2.06939 2.06403 2.06862 2.64048 2.66311 2.63261 2.04150 2.62074 2.62126 2.61430 2.04479 2.77626 2.53502 2.82994 2.83007 2.06986 2.07087 2.05769 2.07116 2.05408 2.06999 2.09336 1.91793 2.17842 2.16406 1.94052 1.84335 1.94020 1.88289 1.84108 1.96389 1.98778 1.81291 1.88851 1.94978 1.91866 2.00410 1.88668 1.85088 1.91436 1.93284 1.94570 1.95423 1.86665 1.79258 1.97265 1.91557 1.97244 1.92833 1.88168 1.83279 1.95914 1.91705 1.97094 1.91015 1.87367 2.17858 2.04651 2.05803 2.10549 2.11361 2.06406 2.09917 2.09352 2.09048 2.08262 2.07466 2.12591 2.08598 2.08214 2.11501 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2.06327 2.93211 2.06366 2.06426 2.90795 2.06475 2.06939 2.06403 2.06862 2.64049 2.66312 2.63260 2.04150 2.62074 2.62127 2.61429 2.04479 2.77627 2.53502 2.82992 2.83008 2.06987 2.07086 2.05769 2.07116 2.05408 2.06999 2.09337 1.91792 2.17844 2.16404 1.94052 1.84336 1.94021 1.88287 1.84110 1.96388 1.98778 1.81293 1.88851 1.94978 1.91864 2.00412 1.88665 1.85088 1.91435 1.93289 1.94566 1.95425 1.86663 1.79256 1.97265 1.91558 1.97245 1.92833 1.88167 1.83276 1.95915 1.91705 1.97097 1.91014 1.87367 2.17858 2.04652 2.05801 2.10549 2.11363 2.06403 2.09917 2.09352 2.09049 2.08262 2.07465 2.12592 2.08596 2.08216 2.11502 2.07137 2.11778 2.09401 2.17706 2.29271 1.81336 1.86735 2.11781 2.29803 2.16132 1.88551 2.23636 2.12001 2.13256 2.03062 1.91061 1.90779 1.97853 1.86203 1.90254 1.89872 1.90617 1.98195 1.90568 1.90043 1.86147 1.90433 -3.01461 1.28021 -0.91086 0.03564 -3.11863 -0.01220 3.12864 -3.13868 0.00508 2.00387 -1.13482 -1.11531 2.02918 -0.00182 -3.13322 3.11984 -0.01155 3.12638 -0.01293 0.00452 -3.13479 -1.49668 2.74800 0.67320 0.55943 -1.47907 2.72931 2.73655 0.69805 -1.37674 1.81142 -0.29170 -2.34795 -0.17836 -2.28149 1.94545 -2.34047 1.83959 -0.21666 -0.72472 -2.85561 1.32650 1.29260 -0.83829 -2.93936 -2.85904 1.29326 -0.80782 -0.26834 -2.41611 1.78396 1.81435 -0.33342 -2.41654 -2.37840 1.75701 -0.32610 0.60933 2.74948 -1.44766 2.74035 -1.40268 0.68336 -1.43283 0.70732 2.79336 3.13766 -0.01217 0.00881 -3.14101 0.00624 -3.13387 3.13607 -0.00405 3.14094 -0.00355 0.00735 -3.13713 -0.02081 3.13178 3.12367 -0.00693 3.13707 0.00413 -0.00599 -3.13894 -3.11907 0.01400 0.01156 -3.13856 -3.11632 0.02614 0.01410 -3.12662 0.00320 -3.13625 -3.13936 0.00437 2.18653 -2.06294 0.05831 -0.95709 1.07663 -3.08530 -2.05724 0.06735 2.19660 1.08639 -3.07220 -0.94295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002846 0.000530 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.418717e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 92 92 2222.4032380426 41 41 41 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 -0.0432308786 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.070934 0.000000 2.904365 5.493931 0.000000 8.061029 4.491391 6.693268 0.000000 6.707526 3.103649 6.068395 3.508192 0.000000 6.765100 4.347693 5.295123 2.257542 4.586923 0.000000 5.941520 2.764131 4.873386 2.218802 2.321718 2.331978 0.000000 4.351116 6.407836 1.459552 6.635313 6.472227 5.251736 5.157455 0.000000 4.847490 7.778916 2.380396 8.136827 7.857919 6.726750 6.672013 1.528130 0.000000 5.133506 6.677920 2.482132 6.323839 6.956701 4.604836 5.206621 1.548686 2.448960 0.000000 5.116498 8.314284 3.020493 8.697617 8.814306 6.975540 7.331162 2.411279 1.534496 2.452009 0.000000 5.742723 8.043889 3.363795 7.792864 8.488979 5.961218 6.735144 2.476789 2.400313 1.551616 1.538830 0.000000 2.735011 4.148008 1.348562 5.704304 4.923869 4.442667 3.723328 2.431808 3.662704 3.119317 4.265281 4.312689 0.000000 4.021769 3.638786 2.433738 4.339724 3.906638 3.273231 2.440483 2.877674 4.355127 3.240312 5.030736 4.706982 1.397280 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0.3680459 0.1185377 0.0989207 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= 638 RedAO= T EigKep= 1.22D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 7.74D-07 NBFU= 635 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= 654 654 654 654 654 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1574.14606560690 -1574.14606560683 0.000000000074 -1574.14606561 2 1.568630502521e+03 -8.141720442158e+03 2.776581555199e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731807 LenY= 11323292901 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12716 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.00D-14 1.00D-09 XBig12= 3.23D+02 9.52D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.00D-14 1.00D-09 XBig12= 5.54D+01 1.92D+00. 123 vectors produced by pass 2 Test12= 5.00D-14 1.00D-09 XBig12= 4.92D-01 1.04D-01. 123 vectors produced by pass 3 Test12= 5.00D-14 1.00D-09 XBig12= 2.04D-03 6.04D-03. 123 vectors produced by pass 4 Test12= 5.00D-14 1.00D-09 XBig12= 6.40D-06 2.13D-04. 110 vectors produced by pass 5 Test12= 5.00D-14 1.00D-09 XBig12= 1.22D-08 7.76D-06. 47 vectors produced by pass 6 Test12= 5.00D-14 1.00D-09 XBig12= 2.21D-11 3.31D-07. 3 vectors produced by pass 7 Test12= 5.00D-14 1.00D-09 XBig12= 3.42D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 775 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.25 Bohr**3. 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2.28133 2.29020 2.29541 2.29929 2.30239 2.31561 2.32612 2.33071 2.34419 2.36671 2.38329 2.40216 2.41175 2.44013 2.44687 2.46818 2.48594 2.49796 2.50022 2.51110 2.51260 2.52253 2.52684 2.54273 2.55457 2.56052 2.57239 2.58280 2.59770 2.60288 2.60414 2.61535 2.61787 2.63805 2.64793 2.66076 2.66892 2.67859 2.68541 2.69027 2.71996 2.72400 2.73942 2.74624 2.75345 2.76074 2.76327 2.77405 2.79191 2.80031 2.81124 2.81266 2.83867 2.84295 2.85044 2.85328 2.85617 2.86581 2.87278 2.88658 2.89176 2.90199 2.90639 2.91541 2.93298 2.95046 2.96517 2.98492 2.99353 3.00816 3.03900 3.05005 3.06200 3.07903 3.09274 3.09539 3.09977 3.12315 3.16029 3.16746 3.17298 3.18505 3.19039 3.20442 3.21830 3.23752 3.27849 3.30701 3.31916 3.33811 3.35694 3.36262 3.36918 3.39036 3.40095 3.43403 3.49295 3.50901 3.54049 3.55259 3.58756 3.60350 3.64101 3.74937 3.75416 3.76386 3.78184 3.78413 3.82477 3.82609 3.83228 3.83448 3.84436 3.85853 3.88403 3.94274 3.96359 3.96931 3.97509 4.01962 4.07083 4.09796 4.10472 4.11455 4.12079 4.13313 4.19541 4.25115 4.26454 4.28495 4.33629 4.38760 4.42520 4.85030 4.86041 4.87704 4.99487 5.02694 5.06006 5.08693 5.09400 5.21060 5.28387 5.40566 5.42087 5.72044 5.80580 5.85318 5.93335 6.34847 6.48066 6.76149 9.80015 23.53318 23.62497 23.82184 23.85296 23.88333 23.88716 23.89425 23.91786 23.92887 23.94401 23.95548 23.96709 23.98759 24.00793 24.07566 24.14945 24.19151 25.85413 26.21165 26.63292 35.57021 49.91848 50.00029 50.02206 50.06397 66.80299 215.79591 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 Cl F O O O O N 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 H H 0.317120 -0.174150 0.048381 -0.166254 -0.351690 -0.390046 0.292685 -0.031218 -0.525884 -0.098092 -0.203887 -0.522969 -1.975304 0.503379 -0.484476 0.740764 -0.138126 0.297251 -0.382380 0.593070 0.498724 0.623980 -0.638720 -0.846068 0.204824 0.169484 0.173279 0.186654 0.174693 0.158733 0.159464 0.161620 0.160400 0.203767 0.190981 0.179004 0.185997 0.173621 0.179760 0.178082 0.173547 -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 Cl F O O O O N C C C C C C C C C C C C C C C C C 0.317120 -0.174150 0.048381 -0.166254 -0.351690 -0.390046 0.292685 0.173606 -0.183121 0.263255 0.114309 -0.200949 -1.975304 0.707146 -0.484476 0.740764 -0.138126 0.488232 -0.382380 0.593070 0.498724 0.623980 -0.100099 -0.314679 -0.00000 -1.25233243e+00 -1.59302075e+00 1.06455946e+00 4.13283752e+02 2.22218887e+01 3.03952929e+02 -1.55129971e+01 8.38411487e+00 2.37503075e+02 -8.1317 -0.0012 0.0009 0.0021 1.6761 7.7621 22.2297 29.2882 31.1535 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8051 29.1124 31.0929 43.3679 48.9545 52.3038 71.3887 84.9563 107.3227 109.7482 126.6942 130.2930 162.8435 185.6826 194.8716 206.5746 213.0898 221.1152 281.4425 311.1694 340.6516 343.3595 348.5540 368.0625 386.3511 412.7119 436.5139 450.2775 475.9666 510.6461 525.9460 544.8719 576.5760 595.6103 613.1821 667.6480 672.4630 693.6536 705.1027 721.4270 752.3633 763.4164 778.2028 793.2489 811.7415 835.9713 860.0194 864.5627 868.6744 888.0308 903.0976 908.8881 932.9973 952.3282 974.8083 976.5993 978.2206 1017.0653 1021.3964 1040.8388 1062.4004 1094.8047 1101.7878 1131.1623 1156.9640 1177.5146 1183.5029 1188.8540 1206.5712 1215.1314 1232.5466 1248.9433 1268.0463 1292.5410 1298.5146 1304.2728 1315.0462 1326.4644 1339.5720 1346.0839 1358.2744 1392.1338 1399.1788 1399.4442 1406.0877 1444.7200 1458.7538 1465.0885 1468.8951 1471.2193 1471.3084 1479.9082 1483.5526 1498.0601 1521.5303 1630.5783 1638.0517 1699.5049 1746.4886 1807.9747 3020.3214 3025.8044 3029.6800 3031.2017 3034.9840 3052.4010 3065.3837 3066.0702 3071.8202 3076.8780 3082.7761 3095.4166 3098.3997 3138.1371 3159.2315 3216.2592 3226.2857 4.6308 4.2808 4.1998 4.0497 1.8986 1.9637 2.6425 4.4421 3.3949 4.5064 1.6949 3.0814 5.3443 6.1591 5.0558 4.6966 6.7124 4.1042 6.1719 9.4003 5.9497 4.2732 3.1891 3.9159 4.2844 7.2921 6.6086 4.3833 3.1903 4.0019 4.0100 5.4351 2.4972 4.0094 5.1920 9.8696 10.7908 2.6784 3.4924 6.5873 11.4948 7.4715 8.6257 4.9307 2.0136 5.0925 2.9962 1.6670 2.2352 1.4442 2.7192 2.4426 3.7228 2.3116 1.3543 1.6827 1.4292 3.1018 1.5800 1.9651 3.6278 1.6960 1.7877 6.9029 3.2660 6.8972 1.4641 1.5426 3.5034 2.6557 1.3807 1.3391 1.3176 7.0838 4.2290 1.2469 1.3506 5.2893 1.3055 1.5170 1.5123 6.2079 1.2713 1.3124 1.2446 7.7564 1.0440 1.0744 1.0855 1.1000 1.1295 1.0435 1.0876 1.1070 3.7500 10.1811 7.0073 7.8572 11.0946 12.8360 1.0409 1.0412 1.0703 1.0635 1.0627 1.0648 1.0870 1.0994 1.0987 1.0947 1.1021 1.1012 1.1052 1.0996 1.0972 1.0936 1.0917 0.0012 0.0021 0.0024 0.0045 0.0027 0.0032 0.0079 0.0189 0.0230 0.0320 0.0160 0.0308 0.0835 0.1251 0.1131 0.1181 0.1796 0.1182 0.2880 0.5363 0.4068 0.2968 0.2283 0.3126 0.3768 0.7318 0.7419 0.5236 0.4258 0.6148 0.6535 0.9507 0.4891 0.8380 1.1502 2.5921 2.8750 0.7593 1.0230 2.0199 3.8336 2.5655 3.0777 1.8280 0.7817 2.0968 1.3057 0.7341 0.9938 0.6710 1.3067 1.1888 1.9093 1.2352 0.7582 0.9456 0.8058 1.8904 0.9712 1.2543 2.4125 1.1977 1.2786 5.2039 2.5757 5.6345 1.2083 1.2846 3.0050 2.3104 1.2358 1.2307 1.2483 6.9728 4.2013 1.2497 1.3761 5.4832 1.3803 1.6195 1.6439 7.0885 1.4664 1.5143 1.4498 9.5385 1.3090 1.3588 1.3799 1.4029 1.4406 1.3466 1.4103 1.4637 5.1150 15.9488 11.0779 13.3710 19.9385 24.7210 5.5943 5.6166 5.7884 5.7574 5.7676 5.8451 6.0182 6.0894 6.1084 6.1062 6.1711 6.2166 6.2511 6.3802 6.4519 6.6650 6.6950 1.2779 0.6319 1.3293 0.6485 0.1601 0.2641 1.5335 3.9988 0.1922 0.3921 0.4353 2.3386 5.9211 0.2956 0.4992 1.0084 3.3154 1.0067 0.5361 1.2462 9.1131 10.2655 4.9222 0.8869 2.1552 1.8937 19.9484 9.6654 7.0345 18.3481 7.3745 13.0828 2.0228 12.7722 24.2406 2.0574 33.5009 5.1959 1.6790 18.2729 8.3896 35.7619 49.0563 135.3828 37.3193 36.0976 89.3960 9.6228 3.4089 57.1395 23.3232 4.6497 14.9429 39.1402 0.1836 77.6644 39.0695 34.6106 1.6355 12.9883 264.1157 6.2878 11.4323 45.7803 452.9479 151.9842 51.3109 21.2564 398.8107 103.4239 4.2031 6.2986 64.2053 336.2657 47.6284 42.3109 1.3408 133.6168 4.9466 11.8530 7.5722 293.3666 14.3457 61.5602 76.8044 237.9960 1.6530 22.9349 14.2123 9.4706 71.7827 31.0054 7.4143 7.0030 635.0311 16.4031 25.0002 693.4681 973.5341 576.1292 2.0454 32.6905 38.1829 40.5132 36.5702 32.2223 74.2290 2.5652 18.1661 19.2987 52.3210 24.1529 97.3800 10.7187 3.5177 6.4506 2.5272 0.00 0.03 -0.05 -0.01 0.04 0.04 0.01 0.02 -0.07 -0.00 0.06 -0.08 0.04 -0.09 0.08 -0.03 0.15 -0.15 0.01 0.03 -0.02 -0.01 0.05 0.03 -0.02 0.05 0.04 -0.05 -0.05 0.10 -0.04 -0.12 0.07 -0.09 -0.17 0.18 0.01 0.03 -0.05 0.01 0.03 -0.05 0.00 0.03 -0.02 0.00 0.03 -0.04 -0.00 0.04 0.00 -0.00 0.04 -0.01 0.03 -0.04 0.03 0.02 -0.02 -0.01 -0.01 0.09 -0.09 0.04 -0.07 0.03 0.03 -0.04 -0.02 0.07 -0.16 0.12 -0.01 0.12 0.06 -0.04 0.12 0.14 0.02 0.11 -0.05 0.01 -0.09 0.05 -0.12 0.02 0.15 -0.06 -0.13 0.11 -0.01 -0.18 -0.04 -0.09 -0.33 0.17 -0.15 -0.13 0.32 0.01 0.02 -0.06 -0.01 0.04 0.00 0.09 -0.12 -0.05 -0.00 -0.02 0.07 0.01 0.04 -0.09 0.11 -0.23 0.08 0.07 -0.18 0.16 0.05 -0.14 0.19 0.00 -0.06 -0.01 0.01 -0.04 -0.06 -0.02 -0.03 0.04 -0.08 0.06 -0.06 0.07 -0.07 0.06 -0.11 0.07 -0.13 -0.02 -0.02 -0.02 -0.01 -0.04 0.02 -0.04 -0.00 0.10 0.10 -0.02 0.00 0.06 0.15 0.13 0.17 0.17 -0.02 -0.01 -0.04 -0.00 -0.01 -0.04 -0.02 -0.01 -0.04 -0.04 -0.00 -0.05 -0.02 0.00 -0.04 -0.05 0.01 -0.05 -0.05 0.02 -0.03 0.02 -0.02 0.02 0.01 -0.07 0.04 -0.07 -0.01 0.03 0.05 -0.06 0.09 0.02 0.05 -0.02 0.12 -0.05 -0.07 -0.03 -0.03 -0.06 0.02 -0.12 -0.04 0.19 -0.01 -0.06 0.02 0.21 -0.12 0.01 0.08 0.19 0.14 0.04 0.21 0.23 0.21 0.34 -0.01 0.27 0.13 -0.16 -0.02 -0.04 -0.01 0.02 -0.05 -0.06 -0.03 0.04 -0.01 -0.08 0.14 0.10 -0.11 0.13 -0.05 0.05 -0.06 0.08 0.09 -0.07 0.16 0.06 0.05 0.18 0.02 -0.01 0.09 0.05 0.06 -0.11 -0.05 -0.02 0.05 0.02 -0.02 0.01 -0.01 0.08 -0.10 0.00 0.01 -0.03 -0.01 0.06 -0.09 -0.08 -0.03 -0.01 -0.10 -0.08 0.02 -0.05 0.03 -0.05 -0.06 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/pentoxazone/gaussian/octa #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 pentoxazone CONF2 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 35 19 16 16 16 16 14 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 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 1 0 0 0 0 2 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 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 662 A 638 A 638 1017 662 92 92 2222.4032380426 41 41 41 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 -0.0432308786 PCM SMD-Coulomb. 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0.000000 5.969246 9.398276 4.046947 9.707131 9.847065 7.986793 8.396027 3.390464 2.204546 3.411563 1.092616 2.208256 5.327757 6.103957 7.453313 6.197264 8.063426 7.530976 9.507297 10.295818 8.550172 11.512235 12.287709 12.326311 4.245232 2.477949 2.702752 4.096811 4.138220 0.000000 4.348955 7.960658 2.824592 8.858308 8.819867 7.052354 7.336046 2.771433 2.165581 2.876926 1.095075 2.178683 4.007496 4.986387 6.238222 4.663481 6.647212 5.985071 8.510905 9.414121 7.599304 10.696555 11.564882 11.492666 3.829738 3.064599 2.493296 3.150334 3.902292 1.767768 0.000000 5.966615 8.233863 3.953577 8.059778 8.993300 6.047345 7.079763 3.348993 3.366613 2.209965 2.206916 1.092237 4.759990 5.168767 6.329424 5.691475 7.027537 6.768551 8.370918 8.929779 6.881888 10.180863 10.765157 11.231400 4.266078 3.804402 4.266854 2.388843 2.839616 2.721060 2.450768 0.000000 6.758105 8.854329 4.220886 8.129057 9.014130 6.408520 7.285982 3.074592 2.819266 2.181434 2.165120 1.094665 5.170578 5.400847 6.685587 6.351218 7.604912 7.479207 8.426995 8.917228 7.099212 10.073624 10.623819 11.069823 3.703334 2.723947 3.869188 3.009166 2.355237 2.428417 3.055527 1.761963 0.000000 4.896660 4.494690 2.731502 4.099384 4.198224 3.061468 2.635490 2.585099 4.098545 2.770312 4.832088 4.313700 2.163083 1.080318 2.129110 3.398374 3.372049 3.874885 3.673239 4.464515 3.020501 5.704960 6.634775 6.522828 2.199857 4.476021 4.599829 2.625781 2.665532 5.861205 5.017482 4.877673 4.826129 0.000000 2.862433 2.598301 4.511833 6.641095 5.003902 5.834362 4.570293 5.831509 6.869576 6.364848 7.276281 7.427250 3.428182 3.877064 3.389865 2.157834 2.140234 1.082057 5.210454 6.507831 5.594754 7.647319 8.902097 7.960054 6.009592 7.782379 6.698230 5.672818 6.962114 8.281583 6.661601 7.582166 8.401680 4.956741 0.000000 11.270200 7.341979 9.795054 3.656744 5.178271 5.826611 5.397230 9.543968 10.936590 9.400612 11.731480 10.846311 8.888575 7.509358 6.790785 9.528136 7.638458 8.985727 4.558739 3.211016 4.970848 2.129752 1.095322 2.767044 8.801554 10.919744 11.450050 9.199947 8.677018 12.662224 12.063160 11.261623 10.958374 7.116702 9.705243 0.000000 11.203587 6.763486 10.095939 3.581430 5.172063 5.730671 5.331914 10.055670 11.530398 9.848699 12.213273 11.317357 9.036041 7.691420 6.727646 9.463691 7.330227 8.712613 4.523819 3.170095 4.887518 2.128076 1.095855 2.815840 9.437314 11.667811 12.021656 9.457809 9.242902 13.206391 12.403405 11.607249 11.565433 7.502972 9.294975 1.757824 0.000000 10.463038 6.537224 9.018288 2.430425 5.038387 4.430777 4.542299 8.806431 10.255576 8.441872 10.855981 9.852796 8.083494 6.698118 5.953408 8.712373 6.812210 8.168222 4.096096 2.634296 3.765680 2.172896 1.088884 3.493931 8.224360 10.336940 10.855144 8.102536 7.748690 11.811292 11.122674 10.127701 10.023201 6.334876 8.900317 1.778306 1.776276 0.000000 10.434490 6.560756 9.301730 4.389639 3.807735 6.518416 5.122243 9.267448 10.610099 9.539190 11.636894 11.061170 8.334215 7.096852 6.294459 8.785361 6.916285 8.162244 3.833545 3.174754 5.384781 2.127090 2.818387 1.096010 8.421629 10.653160 10.887559 9.386016 8.996473 12.591582 11.889714 11.617710 11.293942 6.914025 8.772427 2.596165 3.215782 3.795779 0.000000 9.064545 5.003652 8.324256 4.058968 2.364970 5.944587 4.125399 8.546375 9.923377 8.927181 10.925885 10.475630 7.231680 6.105328 5.122870 7.460392 5.486005 6.692145 2.724636 2.651226 4.743414 2.173830 3.493431 1.086973 7.793882 10.132460 10.099080 8.656300 8.569177 11.932265 11.032316 10.992237 10.868884 6.176793 7.193898 3.788647 3.790415 4.333090 1.775965 0.000000 10.533691 6.055764 9.779492 4.417080 3.919530 6.558338 5.192148 9.945262 11.373562 10.130363 12.280588 11.675236 8.653571 7.443494 6.380088 8.882630 6.732989 8.024971 3.915299 3.217272 5.430720 2.126253 2.757150 1.095393 9.226713 11.561977 11.642034 9.792975 9.681423 13.295880 12.399842 12.107667 12.027460 7.455171 8.479306 3.034680 2.582710 3.778708 1.757631 1.777919 0.000000 C17H17ClFNO4 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 0 336.6376031999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;7;3;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5592,2.7888,-.0538;-1.4297,2.7151,-.9595;3.0871,-.005,.5844;-3.2903,-1.3726,-.9184;-2.8009,1.2225,1.391;-1.2986,-1.511,-1.9722;-1.7075,.0484,-.2872;3.0856,-1.426,.9177;4.4837,-1.7231,1.4583;2.9398,-2.2984,-.3535;5.3115,-2.0116,.1989;4.3529,-2.8678,-.6474;1.9401,.601,.2158;.6909,-.0224,.1585;-.441,.6903,-.231;2.0116,1.9676,-.1211;-.3298,2.0326,-.5614;.8884,2.6857,-.5044;-2.8034,.3637,.533;-3.8493,-.5727,.0998;-2.0106,-.9958,-1.1499;-5.1177,-.7414,.5025;-5.9985,-1.7885,-.1063;-5.7325,.1016,1.5769;2.3046,-1.595,1.6622;4.4258,-2.6223,2.0813;4.8598,-.9057,2.0768;2.5757,-1.6853,-1.1806;2.2045,-3.0908,-.1966;6.2566,-2.5156,.4148;5.5423,-1.0728,-.3155;4.5932,-2.8485,-1.7127;4.4091,-3.9104,-.3188;.5771,-1.0677,.4064;.9524,3.7343,-.7639;-6.4025,-2.4303,.684;-6.8559,-1.3053,-.5882;-5.4873,-2.4091,-.8406;-6.0161,-.5389,2.4199;-5.0774,.8899,1.9387;-6.6574,.5496,1.1979; 0.3680459 0.1185377 0.0989207 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= 638 RedAO= T EigKep= 1.22D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 7.74D-07 NBFU= 635 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= 654 654 654 654 654 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1574.14606560697 -1574.14606560703 -0.000000000066 -1574.14606561 2 1.568630502574e+03 -8.141720442543e+03 2.776581555531e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731807 LenY= 11323292901 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. PT553S 2023-03-10T17:57:53.000 -101.56485 -24.70817 -19.20658 -19.16340 -19.13730 -19.13338 -14.39850 -10.35907 -10.31733 -10.27821 -10.26224 -10.25385 -10.25341 -10.24713 -10.23038 -10.22260 -10.20374 -10.20109 -10.17317 -10.17121 -10.16389 -10.16314 -10.15948 -10.15829 -9.47936 -7.24406 -7.23428 -7.23366 -1.24674 -1.16486 -1.08129 -1.08092 -1.06767 -0.98692 -0.90720 -0.85844 -0.84366 -0.83758 -0.78086 -0.76985 -0.74354 -0.71700 -0.71202 -0.70822 -0.67486 -0.66583 -0.64577 -0.61654 -0.60222 -0.58253 -0.57242 -0.56175 -0.54812 -0.53459 -0.52098 -0.51038 -0.49257 -0.49079 -0.48984 -0.48050 -0.47146 -0.46234 -0.46089 -0.45327 -0.44796 -0.44333 -0.44172 -0.43519 -0.42707 -0.41551 -0.41439 -0.39804 -0.39407 -0.39171 -0.38690 -0.38389 -0.37792 -0.37443 -0.35284 -0.35206 -0.34110 -0.33746 -0.33421 -0.33153 -0.33125 -0.32250 -0.31874 -0.31249 -0.29870 -0.27179 -0.26311 -0.23767 -0.07392 -0.04502 -0.01754 -0.00334 0.00076 0.01031 0.01651 0.01792 0.02264 0.02502 0.02866 0.03372 0.03878 0.04165 0.04480 0.04906 0.05150 0.05623 0.05756 0.06131 0.06487 0.06894 0.07176 0.07350 0.08011 0.08169 0.08575 0.08846 0.09117 0.09638 0.09871 0.10047 0.10451 0.10497 0.10860 0.11204 0.11507 0.11871 0.11945 0.12274 0.12717 0.13151 0.13232 0.13485 0.13759 0.13977 0.14367 0.14642 0.14819 0.15027 0.15294 0.15752 0.15928 0.16596 0.16845 0.17076 0.17290 0.17585 0.18037 0.18267 0.18635 0.18844 0.19208 0.19290 0.19565 0.19946 0.20138 0.20429 0.20682 0.21268 0.21750 0.21906 0.22075 0.22224 0.22550 0.22905 0.23017 0.23504 0.23674 0.24252 0.24369 0.24528 0.24697 0.24963 0.25212 0.25493 0.25651 0.26107 0.26464 0.26720 0.27478 0.27763 0.27878 0.28043 0.28304 0.28537 0.29205 0.29341 0.29547 0.30070 0.30397 0.30596 0.31159 0.31221 0.31415 0.31808 0.32115 0.32478 0.32575 0.32981 0.33746 0.34361 0.34569 0.34709 0.34991 0.35116 0.35690 0.35804 0.36239 0.37148 0.37681 0.38002 0.38649 0.39259 0.39707 0.40121 0.40567 0.40974 0.41317 0.41778 0.42474 0.43130 0.43793 0.44192 0.44390 0.44831 0.45358 0.45707 0.46554 0.46929 0.47061 0.47640 0.47953 0.49283 0.49828 0.49965 0.50388 0.51898 0.52104 0.53194 0.53967 0.54605 0.55243 0.56265 0.56838 0.57358 0.57771 0.58598 0.58893 0.59749 0.59885 0.60077 0.60465 0.62019 0.62618 0.62984 0.63381 0.63820 0.64169 0.64453 0.65149 0.66146 0.66399 0.66996 0.67556 0.67805 0.68179 0.68791 0.69488 0.69965 0.70004 0.70282 0.70955 0.71011 0.71511 0.71897 0.72456 0.72787 0.73413 0.73884 0.74527 0.75189 0.75732 0.75898 0.76406 0.76622 0.77489 0.78047 0.79060 0.79647 0.80630 0.81837 0.82112 0.84213 0.84475 0.85512 0.86832 0.86947 0.87134 0.87944 0.88329 0.89037 0.90883 0.91352 0.92159 0.92904 0.93874 0.94281 0.95940 0.96678 0.97415 0.97868 0.98724 0.99666 1.00342 1.00955 1.02066 1.02339 1.03578 1.04232 1.04871 1.05147 1.05728 1.07499 1.07939 1.09604 1.10747 1.12084 1.12807 1.13335 1.13684 1.14300 1.16309 1.16788 1.17021 1.18743 1.19451 1.20099 1.21158 1.21947 1.22931 1.23816 1.25500 1.26201 1.26315 1.26543 1.27705 1.28459 1.29617 1.29737 1.31339 1.31593 1.33581 1.34730 1.35716 1.36999 1.37644 1.39768 1.40365 1.41832 1.42725 1.43611 1.44231 1.45615 1.46082 1.46511 1.47059 1.47702 1.48702 1.50371 1.51293 1.52261 1.53493 1.53823 1.54438 1.55361 1.55981 1.56446 1.56797 1.57004 1.57568 1.58442 1.59360 1.60000 1.61211 1.61842 1.62121 1.62315 1.63069 1.64553 1.66277 1.66880 1.67844 1.68093 1.68397 1.69090 1.69306 1.70316 1.71772 1.72009 1.72946 1.73206 1.73772 1.74438 1.75004 1.76613 1.77831 1.78650 1.79749 1.80252 1.80798 1.82120 1.83584 1.84623 1.85302 1.85619 1.85830 1.87300 1.88008 1.89397 1.89795 1.90103 1.93168 1.93519 1.94919 1.95425 1.97190 1.98128 1.98421 1.99406 2.00573 2.02451 2.03452 2.04648 2.05493 2.06454 2.08349 2.08760 2.10244 2.10815 2.11911 2.12174 2.13114 2.14718 2.15684 2.16385 2.19263 2.20962 2.21421 2.22129 2.23458 2.24407 2.26792 2.28133 2.29020 2.29541 2.29929 2.30239 2.31561 2.32612 2.33071 2.34419 2.36671 2.38329 2.40216 2.41175 2.44013 2.44687 2.46818 2.48594 2.49796 2.50022 2.51110 2.51260 2.52253 2.52684 2.54273 2.55457 2.56052 2.57239 2.58280 2.59770 2.60288 2.60414 2.61535 2.61787 2.63805 2.64793 2.66076 2.66892 2.67859 2.68541 2.69027 2.71996 2.72400 2.73942 2.74624 2.75345 2.76074 2.76327 2.77405 2.79191 2.80031 2.81124 2.81266 2.83867 2.84295 2.85044 2.85328 2.85617 2.86581 2.87278 2.88658 2.89176 2.90199 2.90639 2.91541 2.93298 2.95046 2.96517 2.98492 2.99353 3.00816 3.03900 3.05005 3.06200 3.07903 3.09274 3.09539 3.09977 3.12315 3.16029 3.16746 3.17298 3.18505 3.19039 3.20442 3.21830 3.23752 3.27849 3.30701 3.31916 3.33811 3.35694 3.36262 3.36918 3.39036 3.40095 3.43403 3.49295 3.50901 3.54049 3.55259 3.58756 3.60350 3.64101 3.74937 3.75416 3.76386 3.78184 3.78413 3.82477 3.82609 3.83228 3.83448 3.84436 3.85853 3.88403 3.94274 3.96359 3.96931 3.97509 4.01962 4.07083 4.09796 4.10472 4.11455 4.12079 4.13313 4.19541 4.25115 4.26454 4.28495 4.33629 4.38760 4.42520 4.85030 4.86041 4.87704 4.99487 5.02694 5.06006 5.08693 5.09400 5.21060 5.28387 5.40566 5.42087 5.72044 5.80580 5.85318 5.93335 6.34847 6.48066 6.76149 9.80015 23.53318 23.62497 23.82184 23.85296 23.88333 23.88716 23.89425 23.91786 23.92887 23.94401 23.95548 23.96709 23.98759 24.00793 24.07566 24.14945 24.19151 25.85413 26.21165 26.63292 35.57021 49.91848 50.00029 50.02206 50.06397 66.80299 215.79591 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 Cl F O O O O N 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 H H 0.317120 -0.174150 0.048381 -0.166254 -0.351690 -0.390046 0.292685 -0.031218 -0.525884 -0.098092 -0.203887 -0.522969 -1.975304 0.503379 -0.484476 0.740764 -0.138126 0.297251 -0.382380 0.593070 0.498724 0.623980 -0.638720 -0.846068 0.204824 0.169484 0.173279 0.186654 0.174693 0.158733 0.159464 0.161620 0.160400 0.203767 0.190981 0.179004 0.185997 0.173621 0.179760 0.178082 0.173547 -0.00000 -3.1831 -4.0491 2.7058 5.8180 -111.4774 -147.2298 -155.7272 0.1408 -3.3226 -13.3350 26.6674 -9.0850 -17.5824 0.1408 -3.3226 -13.3350 -277.8197 12.2378 7.4793 20.0557 -87.1338 30.1475 8.5441 6.4834 8.0630 10.2838 -8936.9580 -2824.7453 -858.6300 152.9289 -115.8044 21.9671 -64.5411 0.5254 -45.9885 -2204.4243 -1882.7441 -649.8514 -86.6230 2.6664 -0.2848 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-PIMPOLLAR APULGAR 2023-03-10T00:00:00.000 0 Wavefunction pentoxazone CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1574.1460656 RMSD=2.994e-10 Dipole=-1.273854,1.53161,-1.1273001 Quadrupole=19.8439414,-7.6207251,-12.2232163,0.2615759,2.4516143,-10.1237895 PG=C01 [X(C17H17Cl1F1N1O4)] 0 3.591943102 -2.678979234 0.2316384819 0 -1.3940938931 -2.6208239271 1.1538233195 0 3.0864481445 0.0792018093 -0.5248320499 0 -3.3002702668 1.4405673912 0.9436185352 0 -2.790370482 -1.2465755099 -1.2533515312 0 -1.3064091997 1.6463195752 1.9822134313 0 -1.7039840511 0.0110474265 0.3679212939 0 3.0679968659 1.4843030875 -0.9193472533 0 4.4607248095 1.7730326526 -1.4780293916 0 2.9170821289 2.4093150605 0.3135383287 0 5.289811134 2.1249173568 -0.2356642472 0 4.3248555668 3.006319283 0.576732492 0 1.947663735 -0.5228311923 -0.1256495385 0 0.6918464641 0.0887737553 -0.0902407034 0 -0.4306193939 -0.6187400878 0.3343333339 0 2.0355507847 -1.8726302823 0.2697261383 0 -0.3032889117 -1.944165904 0.722076628 0 0.9218884661 -2.5857820374 0.6883491317 0 -2.7993626578 -0.3514507477 -0.4333312498 0 -3.8540077519 0.5912835668 -0.0366796794 0 -2.0156018903 1.0881735995 1.1859132033 0 -5.1256992318 0.7284854247 -0.4410712239 0 -6.015812221 1.791209747 0.1254474981 0 -5.7349058471 -0.1669100577 -1.4754603752 0 2.2824094728 1.6123569912 -1.6672275452 0 4.3905368363 2.6437557432 -2.1390462177 0 4.8436439325 0.9337771757 -2.0620906691 0 2.5628414923 1.828679265 1.1678935834 0 2.1723953575 3.1860801623 0.1255880221 0 6.2284618558 2.6293489932 -0.477103564 0 5.5329460882 1.2118415312 0.3178394982 0 4.5692199358 3.0358687448 1.6408732371 0 4.3682090665 4.0343346273 0.2031063428 0 0.5654402672 1.1210389901 -0.3827058789 0 0.9984261718 -3.6213440584 0.9926518332 0 -6.4297763546 2.3937658372 -0.690206025 0 -6.8660236354 1.3199587813 0.6313738814 0 -5.5088793532 2.4485976913 0.8300952319 0 -6.0287453456 0.4332599618 -2.3441905612 0 -5.0724094796 -0.9629295064 -1.8055538902 0 -6.6533997682 -0.6082746383 -1.0736481719 Gaussian 16 10-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H17ClFNO4)] 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 0 336.6376031999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;7;3;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5919,-2.679,.2316;-1.3941,-2.6208,1.1538;3.0864,.0792,-.5248;-3.3003,1.4406,.9436;-2.7904,-1.2466,-1.2534;-1.3064,1.6463,1.9822;-1.704,.011,.3679;3.068,1.4843,-.9193;4.4607,1.773,-1.478;2.9171,2.4093,.3135;5.2898,2.1249,-.2357;4.3249,3.0063,.5767;1.9477,-.5228,-.1257;.6918,.0888,-.0902;-.4306,-.6187,.3343;2.0356,-1.8726,.2697;-.3033,-1.9442,.7221;.9219,-2.5858,.6883;-2.7994,-.3515,-.4333;-3.854,.5913,-.0367;-2.0156,1.0882,1.1859;-5.1257,.7285,-.4411;-6.0158,1.7912,.1254;-5.7349,-.1669,-1.4755;2.2824,1.6124,-1.6672;4.3905,2.6438,-2.139;4.8436,.9338,-2.0621;2.5628,1.8287,1.1679;2.1724,3.1861,.1256;6.2285,2.6293,-.4771;5.5329,1.2118,.3178;4.5692,3.0359,1.6409;4.3682,4.0343,.2031;.5654,1.121,-.3827;.9984,-3.6213,.9927;-6.4298,2.3938,-.6902;-6.866,1.32,.6314;-5.5089,2.4486,.8301;-6.0287,.4333,-2.3442;-5.0724,-.9629,-1.8056;-6.6534,-.6083,-1.0736; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/pentoxazone/gaussian/octa #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 pentoxazone CONF2 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 35 19 16 16 16 16 14 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 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 1 0 0 0 0 2 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 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 662 A 638 A 638 1017 662 92 92 2222.4032380426 41 41 41 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 -0.0432308786 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.070934 0.000000 2.904365 5.493931 0.000000 8.061029 4.491391 6.693268 0.000000 6.707526 3.103649 6.068395 3.508192 0.000000 6.765100 4.347693 5.295123 2.257542 4.586923 0.000000 5.941520 2.764131 4.873386 2.218802 2.321718 2.331978 0.000000 4.351116 6.407836 1.459552 6.635313 6.472227 5.251736 5.157455 0.000000 4.847490 7.778916 2.380396 8.136827 7.857919 6.726750 6.672013 1.528130 0.000000 5.133506 6.677920 2.482132 6.323839 6.956701 4.604836 5.206621 1.548686 2.448960 0.000000 5.116498 8.314284 3.020493 8.697617 8.814306 6.975540 7.331162 2.411279 1.534496 2.452009 0.000000 5.742723 8.043889 3.363795 7.792864 8.488979 5.961218 6.735144 2.476789 2.400313 1.551616 1.538830 0.000000 2.735011 4.148008 1.348562 5.704304 4.923869 4.442667 3.723328 2.431808 3.662704 3.119317 4.265281 4.312689 0.000000 4.021769 3.638786 2.433738 4.339724 3.906638 3.273231 2.440483 2.877674 4.355127 3.240312 5.030736 4.706982 1.397280 0.000000 4.520635 2.368161 3.687147 3.584253 2.912618 2.934793 1.420992 4.270225 5.738509 4.514051 6.369920 5.984510 2.424255 1.393115 0.000000 1.753284 3.619929 2.354858 6.316834 5.099140 5.146292 4.188318 3.707943 4.714549 4.371964 5.179384 5.398085 1.409256 2.404625 2.767383 0.000000 3.994160 1.354299 4.139941 4.526301 3.251849 3.935198 2.431097 5.080772 6.430697 5.430515 6.982655 6.778506 2.793854 2.404786 1.386835 2.383256 0.000000 2.710436 2.362555 3.641328 5.839801 4.398243 4.954804 3.706940 4.874019 6.017958 5.391871 6.490242 6.547079 2.443476 2.795062 2.413267 1.387110 1.383426 0.000000 6.834352 3.105462 5.902254 2.314785 1.213986 3.472010 1.404729 6.167018 7.636340 6.391978 8.462045 7.940361 4.760073 3.535541 2.504336 5.117095 3.178379 4.483092 0.000000 8.136879 4.217358 6.976421 1.410281 2.447313 3.417497 2.263400 7.034965 8.521080 7.019655 9.273675 8.549999 5.908347 4.573858 3.649849 6.391530 4.428523 5.781747 1.469135 0.000000 6.822510 3.760846 5.474997 1.353980 3.464294 1.203568 1.387954 5.516522 7.036223 5.180524 7.514305 6.652201 4.474708 3.155574 2.480103 5.100745 3.513153 4.730155 2.304073 2.263044 0.000000 9.384063 5.261791 8.238201 2.399295 3.164558 4.615377 3.588498 8.242370 9.698757 8.251118 10.510712 9.774325 7.190115 5.863118 4.945710 7.652094 5.634858 6.988081 2.564793 1.341475 3.528337 0.000000 10.597303 6.471776 9.284664 2.857713 4.640334 5.064292 4.671149 9.148846 10.598552 8.956229 11.316310 10.421591 8.296673 6.923691 6.086532 8.846976 6.851417 8.222324 3.904968 2.477803 4.197682 1.497541 0.000000 9.808914 5.637151 8.875841 3.789905 3.144089 5.903803 4.435995 8.973676 10.378548 9.202953 11.328458 10.746147 7.808364 6.579313 5.622718 8.144640 6.122930 7.405803 3.120497 2.486509 4.742506 1.497607 2.544808 0.000000 4.871975 6.276530 2.074153 6.165415 5.837627 5.118515 4.753668 1.092186 2.192412 2.227417 3.369949 3.339173 2.654721 2.708890 4.042841 3.994730 5.004345 5.002412 5.586005 6.430933 5.185372 7.560738 8.491534 8.214616 0.000000 5.881276 8.486503 3.298980 8.372514 8.214899 7.101750 7.096423 2.140352 1.095458 2.870749 2.168121 2.740661 4.477574 4.940227 6.324953 5.634349 7.160101 6.882859 7.973417 8.752434 7.383346 9.854447 10.683954 10.529234 2.393867 0.000000 4.458695 7.866808 2.486202 8.695658 7.980362 7.395084 7.044702 2.182170 1.091835 3.395948 2.225694 3.395285 3.776005 4.673291 5.997584 4.604202 6.521124 5.944105 7.919610 8.936931 7.590957 10.102359 11.110729 10.651824 2.678863 1.770665 0.000000 4.717479 5.954462 2.490011 5.880222 6.631478 3.958216 4.706330 2.174937 3.256680 1.092038 3.081249 2.200227 2.753416 2.847946 3.955438 3.845053 4.758972 4.733937 6.005841 6.645156 4.637976 7.931762 8.641840 8.934333 2.857158 3.865316 4.054098 0.000000 6.035336 6.891825 3.303215 5.802246 6.795510 4.233202 5.016560 2.188615 3.131253 1.092359 3.312831 2.206565 3.724198 3.439755 4.614750 5.062613 5.727498 5.932526 6.127389 6.563294 4.802585 7.721597 8.306167 8.736779 2.388074 3.216028 4.122424 1.755388 0.000000 5.969246 9.398276 4.046947 9.707131 9.847065 7.986793 8.396027 3.390464 2.204546 3.411563 1.092616 2.208256 5.327757 6.103957 7.453313 6.197264 8.063426 7.530976 9.507297 10.295818 8.550172 11.512235 12.287709 12.326311 4.245232 2.477949 2.702752 4.096811 4.138220 0.000000 4.348955 7.960658 2.824592 8.858308 8.819867 7.052354 7.336046 2.771433 2.165581 2.876926 1.095075 2.178683 4.007496 4.986387 6.238222 4.663481 6.647212 5.985071 8.510905 9.414121 7.599304 10.696555 11.564882 11.492666 3.829738 3.064599 2.493296 3.150334 3.902292 1.767768 0.000000 5.966615 8.233863 3.953577 8.059778 8.993300 6.047345 7.079763 3.348993 3.366613 2.209965 2.206916 1.092237 4.759990 5.168767 6.329424 5.691475 7.027537 6.768551 8.370918 8.929779 6.881888 10.180863 10.765157 11.231400 4.266078 3.804402 4.266854 2.388843 2.839616 2.721060 2.450768 0.000000 6.758105 8.854329 4.220886 8.129057 9.014130 6.408520 7.285982 3.074592 2.819266 2.181434 2.165120 1.094665 5.170578 5.400847 6.685587 6.351218 7.604912 7.479207 8.426995 8.917228 7.099212 10.073624 10.623819 11.069823 3.703334 2.723947 3.869188 3.009166 2.355237 2.428417 3.055527 1.761963 0.000000 4.896660 4.494690 2.731502 4.099384 4.198224 3.061468 2.635490 2.585099 4.098545 2.770312 4.832088 4.313700 2.163083 1.080318 2.129110 3.398374 3.372049 3.874885 3.673239 4.464515 3.020501 5.704960 6.634775 6.522828 2.199857 4.476021 4.599829 2.625781 2.665532 5.861205 5.017482 4.877673 4.826129 0.000000 2.862433 2.598301 4.511833 6.641095 5.003902 5.834362 4.570293 5.831509 6.869576 6.364848 7.276281 7.427250 3.428182 3.877064 3.389865 2.157834 2.140234 1.082057 5.210454 6.507831 5.594754 7.647319 8.902097 7.960054 6.009592 7.782379 6.698230 5.672818 6.962114 8.281583 6.661601 7.582166 8.401680 4.956741 0.000000 11.270200 7.341979 9.795054 3.656744 5.178271 5.826611 5.397230 9.543968 10.936590 9.400612 11.731480 10.846311 8.888575 7.509358 6.790785 9.528136 7.638458 8.985727 4.558739 3.211016 4.970848 2.129752 1.095322 2.767044 8.801554 10.919744 11.450050 9.199947 8.677018 12.662224 12.063160 11.261623 10.958374 7.116702 9.705243 0.000000 11.203587 6.763486 10.095939 3.581430 5.172063 5.730671 5.331914 10.055670 11.530398 9.848699 12.213273 11.317357 9.036041 7.691420 6.727646 9.463691 7.330227 8.712613 4.523819 3.170095 4.887518 2.128076 1.095855 2.815840 9.437314 11.667811 12.021656 9.457809 9.242902 13.206391 12.403405 11.607249 11.565433 7.502972 9.294975 1.757824 0.000000 10.463038 6.537224 9.018288 2.430425 5.038387 4.430777 4.542299 8.806431 10.255576 8.441872 10.855981 9.852796 8.083494 6.698118 5.953408 8.712373 6.812210 8.168222 4.096096 2.634296 3.765680 2.172896 1.088884 3.493931 8.224360 10.336940 10.855144 8.102536 7.748690 11.811292 11.122674 10.127701 10.023201 6.334876 8.900317 1.778306 1.776276 0.000000 10.434490 6.560756 9.301730 4.389639 3.807735 6.518416 5.122243 9.267448 10.610099 9.539190 11.636894 11.061170 8.334215 7.096852 6.294459 8.785361 6.916285 8.162244 3.833545 3.174754 5.384781 2.127090 2.818387 1.096010 8.421629 10.653160 10.887559 9.386016 8.996473 12.591582 11.889714 11.617710 11.293942 6.914025 8.772427 2.596165 3.215782 3.795779 0.000000 9.064545 5.003652 8.324256 4.058968 2.364970 5.944587 4.125399 8.546375 9.923377 8.927181 10.925885 10.475630 7.231680 6.105328 5.122870 7.460392 5.486005 6.692145 2.724636 2.651226 4.743414 2.173830 3.493431 1.086973 7.793882 10.132460 10.099080 8.656300 8.569177 11.932265 11.032316 10.992237 10.868884 6.176793 7.193898 3.788647 3.790415 4.333090 1.775965 0.000000 10.533691 6.055764 9.779492 4.417080 3.919530 6.558338 5.192148 9.945262 11.373562 10.130363 12.280588 11.675236 8.653571 7.443494 6.380088 8.882630 6.732989 8.024971 3.915299 3.217272 5.430720 2.126253 2.757150 1.095393 9.226713 11.561977 11.642034 9.792975 9.681423 13.295880 12.399842 12.107667 12.027460 7.455171 8.479306 3.034680 2.582710 3.778708 1.757631 1.777919 0.000000 C17H17ClFNO4 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 0 336.6376031999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;7;3;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5592,2.7888,-.0538;-1.4297,2.7151,-.9595;3.0871,-.005,.5844;-3.2903,-1.3726,-.9184;-2.8009,1.2225,1.391;-1.2986,-1.511,-1.9722;-1.7075,.0484,-.2872;3.0856,-1.426,.9177;4.4837,-1.7231,1.4583;2.9398,-2.2984,-.3535;5.3115,-2.0116,.1989;4.3529,-2.8678,-.6474;1.9401,.601,.2158;.6909,-.0224,.1585;-.441,.6903,-.231;2.0116,1.9676,-.1211;-.3298,2.0326,-.5614;.8884,2.6857,-.5044;-2.8034,.3637,.533;-3.8493,-.5727,.0998;-2.0106,-.9958,-1.1499;-5.1177,-.7414,.5025;-5.9985,-1.7885,-.1063;-5.7325,.1016,1.5769;2.3046,-1.595,1.6622;4.4258,-2.6223,2.0813;4.8598,-.9057,2.0768;2.5757,-1.6853,-1.1806;2.2045,-3.0908,-.1966;6.2566,-2.5156,.4148;5.5423,-1.0728,-.3155;4.5932,-2.8485,-1.7127;4.4091,-3.9104,-.3188;.5771,-1.0677,.4064;.9524,3.7343,-.7639;-6.4025,-2.4303,.684;-6.8559,-1.3053,-.5882;-5.4873,-2.4091,-.8406;-6.0161,-.5389,2.4199;-5.0774,.8899,1.9387;-6.6574,.5496,1.1979; 0.3680459 0.1185377 0.0989207 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= 638 RedAO= T EigKep= 1.22D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 7.74D-07 NBFU= 635 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= 654 654 654 654 654 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1574.14606560696 -1574.14606561 1 1.568630502689e+03 -8.141720442892e+03 2.776581555765e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731807 LenY= 11323292901 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8875 318.93 0.0218 0.000 92 93 0.70525 -1574.00320240 2 Singlet-A 4.5776 270.85 0.1994 0.000 90 95 0.18029 92 94 0.66393 3 Singlet-A 4.6341 267.55 0.0741 0.000 89 93 0.49483 90 93 0.44838 91 93 0.20614 4 Singlet-A 4.8169 257.39 0.5208 0.000 89 93 -0.30560 91 93 0.61814 5 Singlet-A 4.8840 253.86 0.0372 0.000 89 93 -0.38105 90 93 0.53501 91 93 -0.23629 6 Singlet-A 5.3633 231.17 0.0268 0.000 91 94 0.69748 7 Singlet-A 5.4449 227.71 0.0670 0.000 90 94 -0.39559 92 95 0.49751 92 96 -0.23934 92 97 -0.12311 8 Singlet-A 5.4563 227.23 0.0126 0.000 90 94 -0.18095 92 95 0.19655 92 96 0.55876 92 97 0.30015 9 Singlet-A 5.7896 214.15 0.0106 0.000 92 96 -0.33363 92 97 0.55547 92 98 0.15284 92 100 0.18882 10 Singlet-A 5.8907 210.47 0.4049 0.000 87 93 -0.19402 88 93 0.47017 88 94 -0.12170 90 94 0.33972 92 95 0.26850 PT19879.500S 2023-03-10T18:39:23.000 -101.56485 -24.70817 -19.20658 -19.16340 -19.13730 -19.13338 -14.39850 -10.35907 -10.31733 -10.27821 -10.26224 -10.25385 -10.25341 -10.24713 -10.23038 -10.22260 -10.20374 -10.20109 -10.17317 -10.17121 -10.16389 -10.16314 -10.15948 -10.15829 -9.47936 -7.24406 -7.23428 -7.23366 -1.24674 -1.16486 -1.08129 -1.08092 -1.06767 -0.98692 -0.90720 -0.85844 -0.84366 -0.83758 -0.78086 -0.76985 -0.74354 -0.71700 -0.71202 -0.70822 -0.67486 -0.66583 -0.64577 -0.61654 -0.60222 -0.58253 -0.57242 -0.56175 -0.54812 -0.53459 -0.52098 -0.51038 -0.49257 -0.49079 -0.48984 -0.48050 -0.47146 -0.46234 -0.46089 -0.45327 -0.44796 -0.44333 -0.44172 -0.43519 -0.42707 -0.41551 -0.41439 -0.39804 -0.39407 -0.39171 -0.38690 -0.38389 -0.37792 -0.37443 -0.35284 -0.35206 -0.34110 -0.33746 -0.33421 -0.33153 -0.33125 -0.32250 -0.31874 -0.31249 -0.29870 -0.27179 -0.26311 -0.23767 -0.07392 -0.04502 -0.01754 -0.00334 0.00076 0.01031 0.01651 0.01792 0.02264 0.02502 0.02866 0.03372 0.03878 0.04165 0.04480 0.04906 0.05150 0.05623 0.05756 0.06131 0.06487 0.06894 0.07176 0.07350 0.08011 0.08169 0.08575 0.08846 0.09117 0.09638 0.09871 0.10047 0.10451 0.10497 0.10860 0.11204 0.11507 0.11871 0.11945 0.12274 0.12717 0.13151 0.13232 0.13485 0.13759 0.13977 0.14367 0.14642 0.14819 0.15027 0.15294 0.15752 0.15928 0.16596 0.16845 0.17076 0.17290 0.17585 0.18037 0.18267 0.18635 0.18844 0.19208 0.19290 0.19565 0.19946 0.20138 0.20429 0.20682 0.21268 0.21750 0.21906 0.22075 0.22224 0.22550 0.22905 0.23017 0.23504 0.23674 0.24252 0.24369 0.24528 0.24697 0.24963 0.25212 0.25493 0.25651 0.26107 0.26464 0.26720 0.27478 0.27763 0.27878 0.28043 0.28304 0.28537 0.29205 0.29341 0.29547 0.30070 0.30397 0.30596 0.31159 0.31221 0.31415 0.31808 0.32115 0.32478 0.32575 0.32981 0.33746 0.34361 0.34569 0.34709 0.34991 0.35116 0.35690 0.35804 0.36239 0.37148 0.37681 0.38002 0.38649 0.39259 0.39707 0.40121 0.40567 0.40974 0.41317 0.41778 0.42474 0.43130 0.43793 0.44192 0.44390 0.44831 0.45358 0.45707 0.46554 0.46929 0.47061 0.47640 0.47953 0.49283 0.49828 0.49965 0.50388 0.51898 0.52104 0.53194 0.53967 0.54605 0.55243 0.56265 0.56838 0.57358 0.57771 0.58598 0.58893 0.59749 0.59885 0.60077 0.60465 0.62019 0.62618 0.62984 0.63381 0.63820 0.64169 0.64453 0.65149 0.66146 0.66399 0.66996 0.67556 0.67805 0.68179 0.68791 0.69488 0.69965 0.70004 0.70282 0.70955 0.71011 0.71511 0.71897 0.72456 0.72787 0.73413 0.73884 0.74527 0.75189 0.75732 0.75898 0.76406 0.76622 0.77489 0.78047 0.79060 0.79647 0.80630 0.81837 0.82112 0.84213 0.84475 0.85512 0.86832 0.86947 0.87134 0.87944 0.88329 0.89037 0.90883 0.91352 0.92159 0.92904 0.93874 0.94281 0.95940 0.96678 0.97415 0.97868 0.98724 0.99666 1.00342 1.00955 1.02066 1.02339 1.03578 1.04232 1.04871 1.05147 1.05728 1.07499 1.07939 1.09604 1.10747 1.12084 1.12807 1.13335 1.13684 1.14300 1.16309 1.16788 1.17021 1.18743 1.19451 1.20099 1.21158 1.21947 1.22931 1.23816 1.25500 1.26201 1.26315 1.26543 1.27705 1.28459 1.29617 1.29737 1.31339 1.31593 1.33581 1.34730 1.35716 1.36999 1.37644 1.39768 1.40365 1.41832 1.42725 1.43611 1.44231 1.45615 1.46082 1.46511 1.47059 1.47702 1.48702 1.50371 1.51293 1.52261 1.53493 1.53823 1.54438 1.55361 1.55981 1.56446 1.56797 1.57004 1.57568 1.58442 1.59360 1.60000 1.61211 1.61842 1.62121 1.62315 1.63069 1.64553 1.66277 1.66880 1.67844 1.68093 1.68397 1.69090 1.69306 1.70316 1.71772 1.72009 1.72946 1.73206 1.73772 1.74438 1.75004 1.76613 1.77831 1.78650 1.79749 1.80252 1.80798 1.82120 1.83584 1.84623 1.85302 1.85619 1.85830 1.87300 1.88008 1.89397 1.89795 1.90103 1.93168 1.93519 1.94919 1.95425 1.97190 1.98128 1.98421 1.99406 2.00573 2.02451 2.03452 2.04648 2.05493 2.06454 2.08349 2.08760 2.10244 2.10815 2.11911 2.12174 2.13114 2.14718 2.15684 2.16385 2.19263 2.20962 2.21421 2.22129 2.23458 2.24407 2.26792 2.28133 2.29020 2.29541 2.29929 2.30239 2.31561 2.32612 2.33071 2.34419 2.36671 2.38329 2.40216 2.41175 2.44013 2.44687 2.46818 2.48594 2.49796 2.50022 2.51110 2.51260 2.52253 2.52684 2.54273 2.55457 2.56052 2.57239 2.58280 2.59770 2.60288 2.60414 2.61535 2.61787 2.63805 2.64793 2.66076 2.66892 2.67859 2.68541 2.69027 2.71996 2.72400 2.73942 2.74624 2.75345 2.76074 2.76327 2.77405 2.79191 2.80031 2.81124 2.81266 2.83867 2.84295 2.85044 2.85328 2.85617 2.86581 2.87278 2.88658 2.89176 2.90199 2.90639 2.91541 2.93298 2.95046 2.96517 2.98492 2.99353 3.00816 3.03900 3.05005 3.06200 3.07903 3.09274 3.09539 3.09977 3.12315 3.16029 3.16746 3.17298 3.18505 3.19039 3.20442 3.21830 3.23752 3.27849 3.30701 3.31916 3.33811 3.35694 3.36262 3.36918 3.39036 3.40095 3.43403 3.49295 3.50901 3.54049 3.55259 3.58756 3.60350 3.64101 3.74937 3.75416 3.76386 3.78184 3.78413 3.82477 3.82609 3.83228 3.83448 3.84436 3.85853 3.88403 3.94274 3.96359 3.96931 3.97509 4.01962 4.07083 4.09796 4.10472 4.11455 4.12079 4.13313 4.19541 4.25115 4.26454 4.28495 4.33629 4.38760 4.42520 4.85030 4.86041 4.87704 4.99487 5.02694 5.06006 5.08693 5.09400 5.21060 5.28387 5.40566 5.42087 5.72044 5.80580 5.85319 5.93335 6.34847 6.48066 6.76149 9.80015 23.53318 23.62497 23.82184 23.85296 23.88333 23.88716 23.89425 23.91786 23.92887 23.94401 23.95548 23.96709 23.98759 24.00793 24.07566 24.14945 24.19151 25.85413 26.21165 26.63292 35.57021 49.91848 50.00029 50.02206 50.06397 66.80299 215.79591 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 Cl F O O O O N 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 H H 0.317120 -0.174150 0.048381 -0.166254 -0.351690 -0.390046 0.292685 -0.031218 -0.525884 -0.098092 -0.203887 -0.522969 -1.975304 0.503379 -0.484476 0.740764 -0.138126 0.297251 -0.382380 0.593070 0.498724 0.623980 -0.638720 -0.846068 0.204824 0.169484 0.173279 0.186654 0.174693 0.158733 0.159464 0.161620 0.160400 0.203767 0.190981 0.179004 0.185997 0.173621 0.179760 0.178082 0.173547 -0.00000 -3.1831 -4.0491 2.7058 5.8180 -111.4775 -147.2298 -155.7272 0.1408 -3.3226 -13.3350 26.6674 -9.0850 -17.5824 0.1408 -3.3226 -13.3350 -277.8197 12.2378 7.4793 20.0557 -87.1338 30.1475 8.5441 6.4834 8.0630 10.2838 -8936.9580 -2824.7453 -858.6300 152.9289 -115.8044 21.9671 -64.5411 0.5254 -45.9885 -2204.4243 -1882.7441 -649.8514 -86.6230 2.6664 -0.2848 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-PIMPOLLAR APULGAR 2023-03-10T00:00:00.000 0 Electronic spectrum pentoxazone CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1574.1460656 RMSD=5.074e-09 PG=C01 [X(C17H17Cl1F1N1O4)] 0 3.591943102 -2.678979234 0.2316384819 0 -1.3940938931 -2.6208239271 1.1538233195 0 3.0864481445 0.0792018093 -0.5248320499 0 -3.3002702668 1.4405673912 0.9436185352 0 -2.790370482 -1.2465755099 -1.2533515312 0 -1.3064091997 1.6463195752 1.9822134313 0 -1.7039840511 0.0110474265 0.3679212939 0 3.0679968659 1.4843030875 -0.9193472533 0 4.4607248095 1.7730326526 -1.4780293916 0 2.9170821289 2.4093150605 0.3135383287 0 5.289811134 2.1249173568 -0.2356642472 0 4.3248555668 3.006319283 0.576732492 0 1.947663735 -0.5228311923 -0.1256495385 0 0.6918464641 0.0887737553 -0.0902407034 0 -0.4306193939 -0.6187400878 0.3343333339 0 2.0355507847 -1.8726302823 0.2697261383 0 -0.3032889117 -1.944165904 0.722076628 0 0.9218884661 -2.5857820374 0.6883491317 0 -2.7993626578 -0.3514507477 -0.4333312498 0 -3.8540077519 0.5912835668 -0.0366796794 0 -2.0156018903 1.0881735995 1.1859132033 0 -5.1256992318 0.7284854247 -0.4410712239 0 -6.015812221 1.791209747 0.1254474981 0 -5.7349058471 -0.1669100577 -1.4754603752 0 2.2824094728 1.6123569912 -1.6672275452 0 4.3905368363 2.6437557432 -2.1390462177 0 4.8436439325 0.9337771757 -2.0620906691 0 2.5628414923 1.828679265 1.1678935834 0 2.1723953575 3.1860801623 0.1255880221 0 6.2284618558 2.6293489932 -0.477103564 0 5.5329460882 1.2118415312 0.3178394982 0 4.5692199358 3.0358687448 1.6408732371 0 4.3682090665 4.0343346273 0.2031063428 0 0.5654402672 1.1210389901 -0.3827058789 0 0.9984261718 -3.6213440584 0.9926518332 0 -6.4297763546 2.3937658372 -0.690206025 0 -6.8660236354 1.3199587813 0.6313738814 0 -5.5088793532 2.4485976913 0.8300952319 0 -6.0287453456 0.4332599618 -2.3441905612 0 -5.0724094796 -0.9629295064 -1.8055538902 0 -6.6533997682 -0.6082746383 -1.0736481719 Gaussian 16 10-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H17ClFNO4)] 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 0 336.6376031999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;7;3;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5919,-2.679,.2316;-1.3941,-2.6208,1.1538;3.0864,.0792,-.5248;-3.3003,1.4406,.9436;-2.7904,-1.2466,-1.2534;-1.3064,1.6463,1.9822;-1.704,.011,.3679;3.068,1.4843,-.9193;4.4607,1.773,-1.478;2.9171,2.4093,.3135;5.2898,2.1249,-.2357;4.3249,3.0063,.5767;1.9477,-.5228,-.1257;.6918,.0888,-.0902;-.4306,-.6187,.3343;2.0356,-1.8726,.2697;-.3033,-1.9442,.7221;.9219,-2.5858,.6883;-2.7994,-.3515,-.4333;-3.854,.5913,-.0367;-2.0156,1.0882,1.1859;-5.1257,.7285,-.4411;-6.0158,1.7912,.1254;-5.7349,-.1669,-1.4755;2.2824,1.6124,-1.6672;4.3905,2.6438,-2.139;4.8436,.9338,-2.0621;2.5628,1.8287,1.1679;2.1724,3.1861,.1256;6.2285,2.6293,-.4771;5.5329,1.2118,.3178;4.5692,3.0359,1.6409;4.3682,4.0343,.2031;.5654,1.121,-.3827;.9984,-3.6213,.9927;-6.4298,2.3938,-.6902;-6.866,1.32,.6314;-5.5089,2.4486,.8301;-6.0287,.4333,-2.3442;-5.0724,-.9629,-1.8056;-6.6534,-.6083,-1.0736; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/pentoxazone/gaussian/octa #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 pentoxazone CONF2 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 35 19 16 16 16 16 14 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 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 1 0 0 0 0 2 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 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 1241 A 1097 A 1097 1596 1241 92 92 2222.4032380426 41 41 41 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 -0.0432308786 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.070934 0.000000 2.904365 5.493931 0.000000 8.061029 4.491391 6.693268 0.000000 6.707526 3.103649 6.068395 3.508192 0.000000 6.765100 4.347693 5.295123 2.257542 4.586923 0.000000 5.941520 2.764131 4.873386 2.218802 2.321718 2.331978 0.000000 4.351116 6.407836 1.459552 6.635313 6.472227 5.251736 5.157455 0.000000 4.847490 7.778916 2.380396 8.136827 7.857919 6.726750 6.672013 1.528130 0.000000 5.133506 6.677920 2.482132 6.323839 6.956701 4.604836 5.206621 1.548686 2.448960 0.000000 5.116498 8.314284 3.020493 8.697617 8.814306 6.975540 7.331162 2.411279 1.534496 2.452009 0.000000 5.742723 8.043889 3.363795 7.792864 8.488979 5.961218 6.735144 2.476789 2.400313 1.551616 1.538830 0.000000 2.735011 4.148008 1.348562 5.704304 4.923869 4.442667 3.723328 2.431808 3.662704 3.119317 4.265281 4.312689 0.000000 4.021769 3.638786 2.433738 4.339724 3.906638 3.273231 2.440483 2.877674 4.355127 3.240312 5.030736 4.706982 1.397280 0.000000 4.520635 2.368161 3.687147 3.584253 2.912618 2.934793 1.420992 4.270225 5.738509 4.514051 6.369920 5.984510 2.424255 1.393115 0.000000 1.753284 3.619929 2.354858 6.316834 5.099140 5.146292 4.188318 3.707943 4.714549 4.371964 5.179384 5.398085 1.409256 2.404625 2.767383 0.000000 3.994160 1.354299 4.139941 4.526301 3.251849 3.935198 2.431097 5.080772 6.430697 5.430515 6.982655 6.778506 2.793854 2.404786 1.386835 2.383256 0.000000 2.710436 2.362555 3.641328 5.839801 4.398243 4.954804 3.706940 4.874019 6.017958 5.391871 6.490242 6.547079 2.443476 2.795062 2.413267 1.387110 1.383426 0.000000 6.834352 3.105462 5.902254 2.314785 1.213986 3.472010 1.404729 6.167018 7.636340 6.391978 8.462045 7.940361 4.760073 3.535541 2.504336 5.117095 3.178379 4.483092 0.000000 8.136879 4.217358 6.976421 1.410281 2.447313 3.417497 2.263400 7.034965 8.521080 7.019655 9.273675 8.549999 5.908347 4.573858 3.649849 6.391530 4.428523 5.781747 1.469135 0.000000 6.822510 3.760846 5.474997 1.353980 3.464294 1.203568 1.387954 5.516522 7.036223 5.180524 7.514305 6.652201 4.474708 3.155574 2.480103 5.100745 3.513153 4.730155 2.304073 2.263044 0.000000 9.384063 5.261791 8.238201 2.399295 3.164558 4.615377 3.588498 8.242370 9.698757 8.251118 10.510712 9.774325 7.190115 5.863118 4.945710 7.652094 5.634858 6.988081 2.564793 1.341475 3.528337 0.000000 10.597303 6.471776 9.284664 2.857713 4.640334 5.064292 4.671149 9.148846 10.598552 8.956229 11.316310 10.421591 8.296673 6.923691 6.086532 8.846976 6.851417 8.222324 3.904968 2.477803 4.197682 1.497541 0.000000 9.808914 5.637151 8.875841 3.789905 3.144089 5.903803 4.435995 8.973676 10.378548 9.202953 11.328458 10.746147 7.808364 6.579313 5.622718 8.144640 6.122930 7.405803 3.120497 2.486509 4.742506 1.497607 2.544808 0.000000 4.871975 6.276530 2.074153 6.165415 5.837627 5.118515 4.753668 1.092186 2.192412 2.227417 3.369949 3.339173 2.654721 2.708890 4.042841 3.994730 5.004345 5.002412 5.586005 6.430933 5.185372 7.560738 8.491534 8.214616 0.000000 5.881276 8.486503 3.298980 8.372514 8.214899 7.101750 7.096423 2.140352 1.095458 2.870749 2.168121 2.740661 4.477574 4.940227 6.324953 5.634349 7.160101 6.882859 7.973417 8.752434 7.383346 9.854447 10.683954 10.529234 2.393867 0.000000 4.458695 7.866808 2.486202 8.695658 7.980362 7.395084 7.044702 2.182170 1.091835 3.395948 2.225694 3.395285 3.776005 4.673291 5.997584 4.604202 6.521124 5.944105 7.919610 8.936931 7.590957 10.102359 11.110729 10.651824 2.678863 1.770665 0.000000 4.717479 5.954462 2.490011 5.880222 6.631478 3.958216 4.706330 2.174937 3.256680 1.092038 3.081249 2.200227 2.753416 2.847946 3.955438 3.845053 4.758972 4.733937 6.005841 6.645156 4.637976 7.931762 8.641840 8.934333 2.857158 3.865316 4.054098 0.000000 6.035336 6.891825 3.303215 5.802246 6.795510 4.233202 5.016560 2.188615 3.131253 1.092359 3.312831 2.206565 3.724198 3.439755 4.614750 5.062613 5.727498 5.932526 6.127389 6.563294 4.802585 7.721597 8.306167 8.736779 2.388074 3.216028 4.122424 1.755388 0.000000 5.969246 9.398276 4.046947 9.707131 9.847065 7.986793 8.396027 3.390464 2.204546 3.411563 1.092616 2.208256 5.327757 6.103957 7.453313 6.197264 8.063426 7.530976 9.507297 10.295818 8.550172 11.512235 12.287709 12.326311 4.245232 2.477949 2.702752 4.096811 4.138220 0.000000 4.348955 7.960658 2.824592 8.858308 8.819867 7.052354 7.336046 2.771433 2.165581 2.876926 1.095075 2.178683 4.007496 4.986387 6.238222 4.663481 6.647212 5.985071 8.510905 9.414121 7.599304 10.696555 11.564882 11.492666 3.829738 3.064599 2.493296 3.150334 3.902292 1.767768 0.000000 5.966615 8.233863 3.953577 8.059778 8.993300 6.047345 7.079763 3.348993 3.366613 2.209965 2.206916 1.092237 4.759990 5.168767 6.329424 5.691475 7.027537 6.768551 8.370918 8.929779 6.881888 10.180863 10.765157 11.231400 4.266078 3.804402 4.266854 2.388843 2.839616 2.721060 2.450768 0.000000 6.758105 8.854329 4.220886 8.129057 9.014130 6.408520 7.285982 3.074592 2.819266 2.181434 2.165120 1.094665 5.170578 5.400847 6.685587 6.351218 7.604912 7.479207 8.426995 8.917228 7.099212 10.073624 10.623819 11.069823 3.703334 2.723947 3.869188 3.009166 2.355237 2.428417 3.055527 1.761963 0.000000 4.896660 4.494690 2.731502 4.099384 4.198224 3.061468 2.635490 2.585099 4.098545 2.770312 4.832088 4.313700 2.163083 1.080318 2.129110 3.398374 3.372049 3.874885 3.673239 4.464515 3.020501 5.704960 6.634775 6.522828 2.199857 4.476021 4.599829 2.625781 2.665532 5.861205 5.017482 4.877673 4.826129 0.000000 2.862433 2.598301 4.511833 6.641095 5.003902 5.834362 4.570293 5.831509 6.869576 6.364848 7.276281 7.427250 3.428182 3.877064 3.389865 2.157834 2.140234 1.082057 5.210454 6.507831 5.594754 7.647319 8.902097 7.960054 6.009592 7.782379 6.698230 5.672818 6.962114 8.281583 6.661601 7.582166 8.401680 4.956741 0.000000 11.270200 7.341979 9.795054 3.656744 5.178271 5.826611 5.397230 9.543968 10.936590 9.400612 11.731480 10.846311 8.888575 7.509358 6.790785 9.528136 7.638458 8.985727 4.558739 3.211016 4.970848 2.129752 1.095322 2.767044 8.801554 10.919744 11.450050 9.199947 8.677018 12.662224 12.063160 11.261623 10.958374 7.116702 9.705243 0.000000 11.203587 6.763486 10.095939 3.581430 5.172063 5.730671 5.331914 10.055670 11.530398 9.848699 12.213273 11.317357 9.036041 7.691420 6.727646 9.463691 7.330227 8.712613 4.523819 3.170095 4.887518 2.128076 1.095855 2.815840 9.437314 11.667811 12.021656 9.457809 9.242902 13.206391 12.403405 11.607249 11.565433 7.502972 9.294975 1.757824 0.000000 10.463038 6.537224 9.018288 2.430425 5.038387 4.430777 4.542299 8.806431 10.255576 8.441872 10.855981 9.852796 8.083494 6.698118 5.953408 8.712373 6.812210 8.168222 4.096096 2.634296 3.765680 2.172896 1.088884 3.493931 8.224360 10.336940 10.855144 8.102536 7.748690 11.811292 11.122674 10.127701 10.023201 6.334876 8.900317 1.778306 1.776276 0.000000 10.434490 6.560756 9.301730 4.389639 3.807735 6.518416 5.122243 9.267448 10.610099 9.539190 11.636894 11.061170 8.334215 7.096852 6.294459 8.785361 6.916285 8.162244 3.833545 3.174754 5.384781 2.127090 2.818387 1.096010 8.421629 10.653160 10.887559 9.386016 8.996473 12.591582 11.889714 11.617710 11.293942 6.914025 8.772427 2.596165 3.215782 3.795779 0.000000 9.064545 5.003652 8.324256 4.058968 2.364970 5.944587 4.125399 8.546375 9.923377 8.927181 10.925885 10.475630 7.231680 6.105328 5.122870 7.460392 5.486005 6.692145 2.724636 2.651226 4.743414 2.173830 3.493431 1.086973 7.793882 10.132460 10.099080 8.656300 8.569177 11.932265 11.032316 10.992237 10.868884 6.176793 7.193898 3.788647 3.790415 4.333090 1.775965 0.000000 10.533691 6.055764 9.779492 4.417080 3.919530 6.558338 5.192148 9.945262 11.373562 10.130363 12.280588 11.675236 8.653571 7.443494 6.380088 8.882630 6.732989 8.024971 3.915299 3.217272 5.430720 2.126253 2.757150 1.095393 9.226713 11.561977 11.642034 9.792975 9.681423 13.295880 12.399842 12.107667 12.027460 7.455171 8.479306 3.034680 2.582710 3.778708 1.757631 1.777919 0.000000 C17H17ClFNO4 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 0 336.6376031999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;7;3;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5592,2.7888,-.0538;-1.4297,2.7151,-.9595;3.0871,-.005,.5844;-3.2903,-1.3726,-.9184;-2.8009,1.2225,1.391;-1.2986,-1.511,-1.9722;-1.7075,.0484,-.2872;3.0856,-1.426,.9177;4.4837,-1.7231,1.4583;2.9398,-2.2984,-.3535;5.3115,-2.0116,.1989;4.3529,-2.8678,-.6474;1.9401,.601,.2158;.6909,-.0224,.1585;-.441,.6903,-.231;2.0116,1.9676,-.1211;-.3298,2.0326,-.5614;.8884,2.6857,-.5044;-2.8034,.3637,.533;-3.8493,-.5727,.0998;-2.0106,-.9958,-1.1499;-5.1177,-.7414,.5025;-5.9985,-1.7885,-.1063;-5.7325,.1016,1.5769;2.3046,-1.595,1.6622;4.4258,-2.6223,2.0813;4.8598,-.9057,2.0768;2.5757,-1.6853,-1.1806;2.2045,-3.0908,-.1966;6.2566,-2.5156,.4148;5.5423,-1.0728,-.3155;4.5932,-2.8485,-1.7127;4.4091,-3.9104,-.3188;.5771,-1.0677,.4064;.9524,3.7343,-.7639;-6.4025,-2.4303,.684;-6.8559,-1.3053,-.5882;-5.4873,-2.4091,-.8406;-6.0161,-.5389,2.4199;-5.0774,.8899,1.9387;-6.6574,.5496,1.1979; 0.3680459 0.1185377 0.0989207 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= 1097 RedAO= T EigKep= 1.02D-06 NBF= 1097 NBsUse= 1092 1.00D-06 EigRej= 7.69D-07 NBFU= 1092 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= 1218 1218 1218 1218 1218 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1574.15048728515 -1574.22734746768 -0.076860182527 -1574.22731181261 0.000035655065 -1574.22777260271 -0.000460790102 -1574.22784686802 -0.000074265309 -1574.22785127664 -0.000004408622 -1574.22785221934 -0.000000942692 -1574.22785226436 -0.000000045027 -1574.22785227424 -0.000000009875 -1574.22785227451 -0.000000000273 -1574.22785227469 -0.000000000183 -1574.22785227470 -0.000000000001 -1574.22785227473 -0.000000000032 -1574.22785227 13 1.568269578701e+03 -8.141887018477e+03 2.777027268670e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321519479 LenY= 11319978157 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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3.58863 3.59838 3.60085 3.61706 3.62484 3.64190 3.66207 3.66403 3.67303 3.69111 3.69278 3.69436 3.71353 3.72432 3.72818 3.74973 3.75303 3.76066 3.76764 3.78515 3.78890 3.80045 3.80758 3.81758 3.82815 3.84042 3.86321 3.87074 3.88728 3.90805 3.90945 3.91911 3.93755 3.95188 3.96064 3.96534 3.97879 4.00087 4.02278 4.04141 4.04407 4.05466 4.06158 4.07286 4.08472 4.10074 4.10404 4.11270 4.11878 4.12218 4.12651 4.12969 4.13501 4.14526 4.17276 4.18450 4.18877 4.19831 4.20757 4.21509 4.24051 4.25243 4.26359 4.27606 4.27978 4.29200 4.30032 4.31313 4.32618 4.32760 4.33724 4.34483 4.35948 4.36289 4.36383 4.37916 4.39384 4.40148 4.41004 4.41491 4.42178 4.42536 4.43398 4.44056 4.45125 4.46190 4.46415 4.46931 4.48319 4.49406 4.50382 4.52004 4.53115 4.53670 4.54259 4.56354 4.57719 4.58264 4.58620 4.60964 4.61298 4.62069 4.64046 4.66174 4.66933 4.67514 4.67981 4.68925 4.69902 4.70447 4.70993 4.72166 4.73527 4.74817 4.76810 4.77269 4.77685 4.78960 4.80144 4.80242 4.80938 4.82185 4.83288 4.84530 4.85819 4.87138 4.88743 4.89015 4.94552 4.96654 4.98474 5.00659 5.04016 5.05094 5.07392 5.08631 5.10980 5.11829 5.12805 5.16437 5.16560 5.19548 5.23063 5.23960 5.25934 5.26658 5.29152 5.32310 5.32743 5.34445 5.37452 5.39209 5.40241 5.41143 5.43206 5.45560 5.47196 5.49427 5.52110 5.52951 5.54381 5.54928 5.56634 5.57814 5.58177 5.59438 5.60394 5.62411 5.63511 5.65956 5.69353 5.70379 5.72431 5.73337 5.74700 5.75312 5.75426 5.76677 5.78182 5.80173 5.81044 5.82913 5.83310 5.85125 5.87440 5.87896 5.90264 5.91089 5.96887 5.99478 5.99986 6.03775 6.06628 6.08211 6.19826 6.20923 6.25592 6.33425 6.36676 6.38254 6.49160 6.50956 6.57847 6.60592 6.63017 6.63679 6.66845 6.74325 6.75300 6.82627 6.88021 6.90230 6.92100 6.93548 6.96348 7.00928 7.11499 7.11683 7.13286 7.16182 7.17041 7.18197 7.18910 7.21701 7.22038 7.24063 7.26205 7.27678 7.28534 7.29095 7.30926 7.31314 7.32614 7.33420 7.34857 7.36524 7.36894 7.39384 7.40039 7.41971 7.42867 7.44603 7.45281 7.48000 7.49372 7.49937 7.51336 7.53480 7.54265 7.55315 7.56412 7.56923 7.57594 7.62404 7.63411 7.64763 7.66104 7.67802 7.69869 7.70033 7.72639 7.73597 7.74319 7.75964 7.79964 7.82221 7.84446 7.85322 7.85842 7.88419 7.93075 7.95220 7.96531 7.98224 8.00591 8.02656 8.04073 8.08642 8.10008 8.10799 8.11583 8.12959 8.16205 8.22840 8.25452 8.29264 8.30159 8.34151 8.35441 8.35857 8.41302 8.43400 8.48296 8.50664 8.51746 8.52992 8.57551 8.60730 8.61879 8.67393 8.71863 8.94004 9.15253 9.36299 10.07028 10.52832 10.63479 10.85268 11.38246 11.43706 14.37015 14.39761 14.40292 14.41025 14.46626 14.47355 14.50697 14.51092 14.52602 14.62403 14.67697 14.69381 14.74310 14.84613 14.99726 15.05760 15.07911 15.13394 15.15126 15.26379 19.35126 19.38008 19.39717 19.50268 19.75564 24.11178 24.18902 24.29661 24.44591 24.45567 24.46072 24.50252 24.52695 24.57902 24.94529 24.98588 25.13856 25.18215 25.35002 25.42102 25.71422 25.78787 26.09356 27.10579 28.40471 36.16198 50.21668 50.31912 50.46399 50.51376 67.04725 216.07847 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 Cl F O O O O N 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 H H -0.455964 -0.586595 -0.581075 -0.785172 -0.822091 -0.830142 -0.641776 0.433449 -0.257897 -0.257474 -0.304768 -0.507831 -0.152245 -0.544342 0.372809 1.022703 0.485210 -0.362562 0.495469 0.127353 1.420672 0.844277 -0.448530 -0.525649 0.161597 0.154387 0.147697 0.199804 0.158460 0.140702 0.167948 0.149375 0.169078 0.188270 0.174333 0.176025 0.182822 0.164727 0.176838 0.180095 0.170017 -0.00000 -3.1440 -4.0204 2.6102 5.7325 -111.4270 -146.8469 -155.1392 0.1681 -2.8644 -13.1395 26.3773 -9.0425 -17.3348 0.1681 -2.8644 -13.1395 -272.4533 12.4381 6.8919 18.0144 -86.5030 28.3266 8.3734 6.8162 7.6919 10.3413 -8953.7768 -2820.8565 -856.4077 152.0818 -105.3384 20.7296 -63.5190 2.2886 -45.5710 -2202.2735 -1880.0560 -647.6823 -85.1411 4.0081 0.5952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-PIMPOLLAR APULGAR 2023-03-10T00:00:00.000 0 Single Point pentoxazoneCONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1574.2278523 RMSD=1.628e-09 Dipole=-1.2582113,1.5221255,-1.0892973 Quadrupole=19.6262889,-7.5770762,-12.0492127,0.2243497,2.1120678,-9.9759811 PG=C01 [X(C17H17Cl1F1N1O4)] 0 3.591943102 -2.678979234 0.2316384819 0 -1.3940938931 -2.6208239271 1.1538233195 0 3.0864481445 0.0792018093 -0.5248320499 0 -3.3002702668 1.4405673912 0.9436185352 0 -2.790370482 -1.2465755099 -1.2533515312 0 -1.3064091997 1.6463195752 1.9822134313 0 -1.7039840511 0.0110474265 0.3679212939 0 3.0679968659 1.4843030875 -0.9193472533 0 4.4607248095 1.7730326526 -1.4780293916 0 2.9170821289 2.4093150605 0.3135383287 0 5.289811134 2.1249173568 -0.2356642472 0 4.3248555668 3.006319283 0.576732492 0 1.947663735 -0.5228311923 -0.1256495385 0 0.6918464641 0.0887737553 -0.0902407034 0 -0.4306193939 -0.6187400878 0.3343333339 0 2.0355507847 -1.8726302823 0.2697261383 0 -0.3032889117 -1.944165904 0.722076628 0 0.9218884661 -2.5857820374 0.6883491317 0 -2.7993626578 -0.3514507477 -0.4333312498 0 -3.8540077519 0.5912835668 -0.0366796794 0 -2.0156018903 1.0881735995 1.1859132033 0 -5.1256992318 0.7284854247 -0.4410712239 0 -6.015812221 1.791209747 0.1254474981 0 -5.7349058471 -0.1669100577 -1.4754603752 0 2.2824094728 1.6123569912 -1.6672275452 0 4.3905368363 2.6437557432 -2.1390462177 0 4.8436439325 0.9337771757 -2.0620906691 0 2.5628414923 1.828679265 1.1678935834 0 2.1723953575 3.1860801623 0.1255880221 0 6.2284618558 2.6293489932 -0.477103564 0 5.5329460882 1.2118415312 0.3178394982 0 4.5692199358 3.0358687448 1.6408732371 0 4.3682090665 4.0343346273 0.2031063428 0 0.5654402672 1.1210389901 -0.3827058789 0 0.9984261718 -3.6213440584 0.9926518332 0 -6.4297763546 2.3937658372 -0.690206025 0 -6.8660236354 1.3199587813 0.6313738814 0 -5.5088793532 2.4485976913 0.8300952319 0 -6.0287453456 0.4332599618 -2.3441905612 0 -5.0724094796 -0.9629295064 -1.8055538902 0 -6.6533997682 -0.6082746383 -1.0736481719