Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization ethalfluralin CONF5 water EM64L-G16RevC.01 21-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 86 86 590 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C13H14F3N3O4)] C1[X(C13H14F3N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 319.1520095999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0822,-.1535,1.7047;4.3385,1.2275,.078;4.4502,-.8929,-.2775;-1.2113,-2.7707,.4536;-.1113,3.3547,.443;.2451,-3.3404,-.9998;-1.0247,2.5841,-1.329;-1.8594,-.0514,-.3687;-.2759,-2.5306,-.2704;-.3607,2.4586,-.3277;-.5064,-.0326,-.2368;-2.712,.8925,.3493;-2.5167,-.8684,-1.3886;.3019,-1.1938,-.2282;.2394,1.1564,-.0771;2.3303,.0226,.1528;1.6747,-1.1734,-.0821;1.5965,1.1935,.1718;-3.8626,.2098,1.0457;-3.2213,-.033,-2.4457;3.8021,.0503,.4107;-3.5213,-.7322,2.1557;-5.1146,.5074,.7085;-3.1028,1.6694,-.3112;-2.1157,1.3827,1.1228;-1.77,-1.4703,-1.9038;-3.2251,-1.5564,-.922;2.2196,-2.1082,-.0924;2.0821,2.1505,.3076;-4.0588,.538,-2.0466;-2.5305,.6562,-2.9316;-3.6198,-.7026,-3.2085;-2.9635,-1.5961,1.796;-2.8885,-.2406,2.8987;-4.4151,-1.0983,2.659;-5.3383,1.2036,-.0908;-5.9606,.0733,1.2272; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4785747/Gau-37174.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4785747/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/ethalfluralin/gaussian/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ethalfluralin CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 16 16 16 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 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 -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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 19 19 20 20 20 22 22 22 23 23 21 21 21 9 10 9 10 11 12 13 14 15 14 15 19 24 25 20 26 27 17 18 17 18 21 28 29 22 23 30 31 32 33 34 35 36 37 1.3396 1.3358 1.3354 1.207 1.208 1.208 1.2079 1.3595 1.4607 1.4627 1.4569 1.4556 1.4149 1.4126 1.5083 1.0921 1.0928 1.5204 1.0887 1.0923 1.3807 1.3803 1.384 1.382 1.4944 1.0821 1.0816 1.4954 1.3303 1.0893 1.0901 1.0904 1.0894 1.0928 1.0891 1.0834 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 4 4 6 5 5 7 8 8 14 8 8 8 19 19 24 8 8 8 20 20 26 9 9 11 10 10 11 17 17 18 14 14 16 15 15 16 12 12 22 13 13 13 30 30 31 1 1 1 2 2 3 19 19 19 33 33 34 19 19 36 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 12 13 13 6 14 14 7 15 15 14 15 15 19 24 25 24 25 25 20 26 27 26 27 27 11 17 17 11 18 18 18 21 21 16 28 28 16 29 29 22 23 23 30 31 32 31 32 32 2 3 16 3 16 16 33 34 35 34 35 35 36 37 37 121.6217 121.5041 116.1912 124.2621 118.1997 117.491 124.4265 117.9452 117.5331 123.9036 123.2296 112.8627 112.3215 111.7909 108.6167 109.1641 107.0141 107.7154 112.714 109.3035 110.2127 107.013 110.0301 107.3758 121.7563 114.2656 123.8151 121.0577 114.3529 124.2035 118.8795 120.7873 120.3206 120.1181 119.1361 120.6377 119.7877 119.2005 120.8599 116.9851 119.9787 122.9477 112.9274 111.3234 108.565 108.6086 107.2821 107.9401 106.8997 106.7928 111.7091 107.4076 111.6413 112.0814 111.7943 110.6953 111.5609 106.5489 107.8324 108.1954 121.6751 121.6038 116.7178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 4 4 6 6 5 5 7 7 8 8 15 15 8 8 14 14 8 8 24 24 25 25 8 8 8 26 26 26 27 27 27 9 9 11 11 10 10 11 11 18 18 21 21 17 17 21 21 17 17 17 18 18 18 12 12 12 23 23 23 12 12 22 22 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 14 15 14 15 19 24 25 19 24 25 20 26 27 20 26 27 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 18 22 23 22 23 22 23 30 31 32 30 31 32 30 31 32 16 28 16 28 16 29 16 29 14 28 14 28 15 29 15 29 1 2 3 1 2 3 33 34 35 33 34 35 36 37 36 37 143.5337 -35.6745 -46.2993 134.4924 -131.4558 105.4298 -13.2864 57.8827 -65.2317 176.052 -113.9515 4.9106 122.6954 56.722 175.584 -66.6312 -45.5833 129.9438 136.8096 -47.6633 138.1546 -48.6874 -45.2343 127.9237 -4.3051 -179.3961 174.9762 -0.1148 -13.2918 174.2488 167.4214 -5.038 65.0489 -118.2707 -170.3738 6.3067 -54.0635 122.617 -65.4412 57.0417 175.7214 174.3703 -63.1468 55.5328 58.0135 -179.5037 -60.824 -171.2951 4.949 4.127 -179.6289 -166.7804 8.7787 6.1314 -178.3095 -3.1424 -179.3295 175.5752 -0.6119 -1.7242 -177.2082 179.552 4.068 -85.8473 154.5106 33.9607 92.8519 -26.7902 -147.3402 -64.7768 53.8418 174.3847 118.6499 -122.7316 -2.1886 2.6666 -176.655 179.1413 -0.1804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 613 A 590 A 940 613 2116.8190797998 37 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= 590 RedAO= T EigKep= 2.33D-06 NBF= 590 NBsUse= 586 1.00D-06 EigRej= 5.73D-07 NBFU= 586 Berny optimization. local minimum Step number 20 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00306 0.00521 0.00663 0.00843 0.00887 0.01058 0.01177 0.01425 0.01591 0.01734 0.01779 0.01853 0.02303 0.02317 0.02340 0.02370 0.02628 0.03010 0.03024 0.03195 0.04600 0.05488 0.05627 0.05880 0.06043 0.06481 0.07184 0.07372 0.07691 0.09739 0.10256 0.10619 0.10746 0.11136 0.11611 0.12914 0.13670 0.15858 0.15928 0.15977 0.15987 0.15998 0.16001 0.16002 0.16020 0.16055 0.16130 0.22703 0.22993 0.23502 0.23840 0.24337 0.24559 0.24750 0.24867 0.24965 0.24999 0.25006 0.25035 0.25186 0.25355 0.26285 0.27438 0.27714 0.30566 0.31305 0.32645 0.33006 0.33480 0.34083 0.34494 0.34562 0.34571 0.34595 0.34775 0.34808 0.34884 0.34962 0.35166 0.35578 0.35630 0.35738 0.35786 0.35908 0.36081 0.37242 0.37964 0.40559 0.42932 0.45701 0.46421 0.47658 0.48489 0.51349 0.54905 0.56823 0.57671 0.60230 0.62821 0.84821 0.90167 1.00813 1.01039 1.01792 -2.73253976e-08 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 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 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 2.57431 2.55673 2.55670 2.31609 2.32326 2.32311 2.31934 2.57075 2.78900 2.79042 2.77691 2.77334 2.69722 2.69575 2.86432 2.06243 2.06394 2.88851 2.05662 2.06502 2.61823 2.61953 2.62581 2.62280 2.83002 2.04400 2.04381 2.84010 2.52199 2.06079 2.06494 2.06596 2.06464 2.07100 2.06296 2.05076 2.05133 2.12462 2.12432 2.02988 2.15930 2.06833 2.05444 2.15825 2.05954 2.06382 2.16198 2.15198 1.96922 1.95840 1.93434 1.88412 1.92595 1.87450 1.88349 1.95524 1.89618 1.91291 1.88342 1.93444 1.87948 2.12378 1.99187 2.16085 2.11419 1.99368 2.16558 2.08352 2.09803 2.10122 2.09422 2.07886 2.10829 2.08908 2.08086 2.11053 2.03348 2.09695 2.15184 1.95957 1.93478 1.89245 1.89913 1.88289 1.89324 1.85326 1.85316 1.95990 1.87009 1.96085 1.95908 1.93597 1.92822 1.94328 1.86202 1.89502 1.89695 2.12154 2.11700 2.04463 2.53971 -0.59755 -0.70586 2.44007 -2.27385 1.84754 -0.21169 0.96639 -1.19541 3.02854 -2.05903 0.02000 2.06935 0.98393 3.06297 -1.17086 -0.70498 2.31717 2.48564 -0.77540 2.50711 -0.77810 -0.69254 2.30544 -0.13424 3.13861 3.00342 -0.00691 -0.23057 3.06926 2.91493 -0.06842 1.05564 -2.13045 -3.06108 0.03602 -1.01221 2.08489 -1.14815 0.98001 3.05645 3.04851 -1.10652 0.96992 0.99449 3.12265 -1.08409 -2.95903 0.11843 0.06023 3.13768 -2.90359 0.15960 0.08955 -3.13045 -0.04034 -3.11669 3.07056 -0.00579 -0.03101 -3.09284 3.14133 0.07950 -1.54033 2.65507 0.54607 1.57025 -0.51753 -2.62653 -1.13679 0.92433 3.03394 2.05083 -2.17123 -0.06162 0.05338 -3.08101 -3.13585 0.01295 -0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00004 -0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00008 0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00004 0.00003 -0.00004 -0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00012 0.00028 -0.00029 -0.00013 -0.00039 -0.00038 -0.00036 -0.00000 0.00000 0.00003 0.00053 0.00057 0.00052 0.00014 0.00018 0.00014 0.00015 0.00009 0.00009 0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 0.00007 -0.00012 -0.00006 -0.00013 -0.00014 0.00001 -0.00000 -0.00006 -0.00011 -0.00005 -0.00010 -0.00007 -0.00012 0.00012 0.00014 0.00014 0.00006 0.00008 0.00007 0.00010 0.00012 0.00012 0.00013 0.00010 0.00007 0.00004 0.00005 0.00007 0.00006 0.00008 -0.00001 0.00002 -0.00004 -0.00000 -0.00006 -0.00008 -0.00003 -0.00005 -0.00033 -0.00030 -0.00032 -0.00035 -0.00033 -0.00035 0.00032 0.00031 0.00030 0.00037 0.00036 0.00035 0.00002 0.00001 -0.00003 -0.00004 -0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00005 -0.00001 0.00003 -0.00000 -0.00005 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00004 -0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00007 -0.00001 0.00003 -0.00004 0.00004 0.00001 0.00003 0.00007 0.00005 0.00007 -0.00008 -0.00008 -0.00009 -0.00010 -0.00011 -0.00012 -0.00000 -0.00000 0.00002 0.00003 0.00006 0.00003 0.00004 0.00001 -0.00009 -0.00009 -0.00002 -0.00002 0.00005 0.00009 -0.00002 0.00002 -0.00007 -0.00013 -0.00004 -0.00011 -0.00010 -0.00017 -0.00010 -0.00008 -0.00009 -0.00008 -0.00007 -0.00007 -0.00007 -0.00005 -0.00006 0.00000 0.00004 0.00001 0.00005 0.00004 0.00006 0.00000 0.00003 0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 0.00006 0.00006 0.00005 0.00013 0.00013 0.00012 0.00005 0.00002 -0.00002 -0.00005 0.00001 -0.00001 -0.00005 -0.00000 0.00003 0.00000 0.00003 0.00002 -0.00003 0.00003 -0.00002 -0.00007 0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00004 0.00006 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00005 -0.00002 -0.00007 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00011 0.00006 0.00006 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00006 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00004 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00019 0.00027 -0.00025 -0.00018 -0.00035 -0.00037 -0.00032 0.00007 0.00005 0.00010 0.00045 0.00049 0.00043 0.00004 0.00008 0.00002 0.00015 0.00009 0.00012 0.00006 0.00008 0.00005 0.00004 0.00001 -0.00007 -0.00002 -0.00014 -0.00008 -0.00008 -0.00005 -0.00001 0.00001 -0.00013 -0.00024 -0.00009 -0.00020 -0.00017 -0.00028 0.00003 0.00006 0.00005 -0.00003 0.00001 -0.00000 0.00003 0.00007 0.00006 0.00013 0.00014 0.00008 0.00009 0.00009 0.00013 0.00007 0.00011 0.00001 -0.00000 -0.00000 -0.00001 -0.00008 -0.00012 -0.00007 -0.00011 -0.00038 -0.00035 -0.00036 -0.00038 -0.00036 -0.00036 0.00038 0.00037 0.00035 0.00049 0.00049 0.00046 0.00007 0.00004 -0.00005 -0.00008 2.57431 2.55671 2.55664 2.31609 2.32329 2.32311 2.31938 2.57077 2.78897 2.79045 2.77689 2.77328 2.69726 2.69574 2.86434 2.06243 2.06395 2.88849 2.05662 2.06502 2.61822 2.61956 2.62580 2.62276 2.83008 2.04401 2.04382 2.84008 2.52200 2.06080 2.06494 2.06597 2.06463 2.07101 2.06296 2.05076 2.05133 2.12467 2.12430 2.02982 2.15930 2.06832 2.05444 2.15825 2.05955 2.06381 2.16187 2.15203 1.96928 1.95844 1.93436 1.88414 1.92594 1.87449 1.88344 1.95528 1.89620 1.91289 1.88343 1.93444 1.87943 2.12380 1.99190 2.16081 2.11422 1.99370 2.16553 2.08355 2.09804 2.10119 2.09423 2.07886 2.10829 2.08909 2.08084 2.11054 2.03350 2.09693 2.15184 1.95959 1.93480 1.89243 1.89913 1.88287 1.89323 1.85326 1.85320 1.95987 1.87011 1.96083 1.95906 1.93599 1.92820 1.94329 1.86201 1.89503 1.89694 2.12153 2.11701 2.04462 2.53990 -0.59728 -0.70611 2.43989 -2.27420 1.84717 -0.21202 0.96646 -1.19536 3.02864 -2.05858 0.02049 2.06979 0.98397 3.06305 -1.17085 -0.70483 2.31726 2.48576 -0.77534 2.50718 -0.77806 -0.69249 2.30545 -0.13431 3.13860 3.00328 -0.00700 -0.23065 3.06921 2.91492 -0.06841 1.05550 -2.13069 -3.06117 0.03581 -1.01238 2.08460 -1.14812 0.98007 3.05650 3.04848 -1.10651 0.96992 0.99452 3.12271 -1.08404 -2.95889 0.11857 0.06031 3.13777 -2.90350 0.15973 0.08961 -3.13034 -0.04033 -3.11670 3.07056 -0.00580 -0.03109 -3.09296 3.14126 0.07939 -1.54071 2.65472 0.54572 1.56987 -0.51788 -2.62689 -1.13642 0.92470 3.03428 2.05132 -2.17074 -0.06116 0.05345 -3.08097 -3.13590 0.01287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001498 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.357694e-08 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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 19 19 20 20 20 22 22 22 23 23 21 21 21 9 10 9 10 11 12 13 14 15 14 15 19 24 25 20 26 27 17 18 17 18 21 28 29 22 23 30 31 32 33 34 35 36 37 1.3623 1.353 1.3529 1.2256 1.2294 1.2293 1.2273 1.3604 1.4759 1.4766 1.4695 1.4676 1.4273 1.4265 1.5157 1.0914 1.0922 1.5285 1.0883 1.0928 1.3855 1.3862 1.3895 1.3879 1.4976 1.0816 1.0815 1.5029 1.3346 1.0905 1.0927 1.0933 1.0926 1.0959 1.0917 1.0852 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 4 4 6 5 5 7 8 8 14 8 8 8 19 19 24 8 8 8 20 20 26 9 9 11 10 10 11 17 17 18 14 14 16 15 15 16 12 12 22 13 13 13 30 30 31 1 1 1 2 2 3 19 19 19 33 33 34 19 19 36 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 12 13 13 6 14 14 7 15 15 14 15 15 19 24 25 24 25 25 20 26 27 26 27 27 11 17 17 11 18 18 18 21 21 16 28 28 16 29 29 22 23 23 30 31 32 31 32 32 2 3 16 3 16 16 33 34 35 34 35 35 36 37 37 121.7318 121.7145 116.3037 123.7185 118.5063 117.7108 123.6588 118.0028 118.2482 123.8724 123.2992 112.828 112.2079 110.8298 107.9521 110.349 107.4011 107.9161 112.0268 108.6429 109.6016 107.9123 110.8353 107.6864 121.6839 114.126 123.8077 121.1343 114.2292 124.0788 119.3771 120.2081 120.3912 119.9901 119.1097 120.7964 119.6953 119.2247 120.9243 116.5098 120.1464 123.2913 112.2751 110.8547 108.4297 108.8119 107.8815 108.4745 106.1837 106.1783 112.2938 107.1481 112.3486 112.2468 110.9227 110.4788 111.3418 106.6859 108.5769 108.6873 121.5552 121.2949 117.1486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 4 4 6 6 5 5 7 7 8 8 15 15 8 8 14 14 8 8 24 24 25 25 8 8 8 26 26 26 27 27 27 9 9 11 11 10 10 11 11 18 18 21 21 17 17 21 21 17 17 17 18 18 18 12 12 12 23 23 23 12 12 22 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 14 15 14 15 19 24 25 19 24 25 20 26 27 20 26 27 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 18 22 23 22 23 22 23 30 31 32 30 31 32 30 31 32 16 28 16 28 16 29 16 29 14 28 14 28 15 29 15 29 1 2 3 1 2 3 33 34 35 33 34 35 36 37 36 145.5146 -34.237 -40.4425 139.8059 -130.282 105.8563 -12.1291 55.3699 -68.4918 173.5228 -117.974 1.146 118.5653 56.3752 175.4952 -67.0855 -40.3925 132.7638 142.4167 -44.4269 143.6466 -44.5821 -39.6794 132.092 -7.6913 179.8293 172.0834 -0.396 -13.2105 175.8558 167.0133 -3.9204 60.4835 -122.0659 -175.387 2.0636 -57.9953 119.4553 -65.784 56.1503 175.1219 174.6666 -63.3991 55.5725 56.9801 178.9144 -62.114 -169.5397 6.7854 3.4507 179.7758 -166.3635 9.1444 5.1307 -179.3613 -2.3112 -178.5733 175.9303 -0.3318 -1.7769 -177.2068 179.9849 4.555 -88.2547 152.1243 31.2876 89.9688 -29.6521 -150.4889 -65.1335 52.96 173.8318 117.504 -124.4026 -3.5308 3.0584 -176.5286 -179.671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0460414275 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0822,-.1535,1.7048;4.3385,1.2275,.078;4.4502,-.8929,-.2775;-1.2113,-2.7707,.4536;-.1113,3.3547,.443;.2451,-3.3404,-.9998;-1.0247,2.5841,-1.329;-1.8594,-.0514,-.3687;-.2759,-2.5306,-.2704;-.3607,2.4586,-.3277;-.5064,-.0326,-.2368;-2.712,.8925,.3493;-2.5167,-.8684,-1.3886;.3019,-1.1938,-.2282;.2394,1.1564,-.0771;2.3303,.0226,.1528;1.6747,-1.1734,-.0821;1.5965,1.1935,.1718;-3.8626,.2098,1.0457;-3.2213,-.033,-2.4457;3.8021,.0503,.4107;-3.5213,-.7322,2.1558;-5.1146,.5074,.7085;-3.1028,1.6694,-.3112;-2.1157,1.3827,1.1228;-1.77,-1.4703,-1.9038;-3.2251,-1.5564,-.922;2.2196,-2.1082,-.0924;2.0821,2.1504,.3076;-4.0588,.538,-2.0466;-2.5305,.6562,-2.9316;-3.6198,-.7026,-3.2085;-2.9635,-1.5961,1.796;-2.8885,-.2406,2.8987;-4.4151,-1.0983,2.659;-5.3383,1.2036,-.0908;-5.9606,.0733,1.2273; 0.000000 2.149216 0.000000 2.147431 2.152868 0.000000 6.036296 6.850302 6.009423 0.000000 5.611158 4.945581 6.274416 6.223392 0.000000 5.674074 6.227621 4.918858 2.134927 6.858056 0.000000 6.540535 5.708186 6.570339 5.646816 2.137278 6.067987 0.000000 6.293857 6.344169 6.366102 2.913939 3.913549 3.955345 2.926534 0.000000 5.342729 5.961234 5.001765 1.206994 5.930582 1.208030 5.276449 2.943371 0.000000 5.540254 4.874736 5.863485 5.355386 1.207955 5.869215 1.207898 2.923660 4.990234 0.000000 4.983951 5.015933 5.030849 2.910465 3.477342 3.476844 2.882474 1.359544 2.508773 2.497157 0.000000 7.006674 7.063682 7.407983 3.960100 3.582573 5.336889 2.919843 1.460675 4.246914 2.905135 2.462586 0.000000 7.322932 7.316852 7.054950 2.952381 5.193684 3.726853 3.761518 1.462722 3.005725 4.103926 2.462981 2.481763 0.000000 4.371428 4.717027 4.159488 2.289354 4.616273 2.281792 4.152629 2.448689 1.456859 3.713417 1.414854 3.710809 3.065429 0.000000 4.433784 4.102632 4.687285 4.220013 2.286026 4.590508 2.281078 2.438983 3.727794 1.455604 1.412599 2.993741 3.662703 2.355901 0.000000 2.347100 2.343074 2.348841 4.520641 4.141093 4.121473 4.473591 4.222693 3.672852 3.661576 2.863874 5.120637 5.163615 2.395678 2.389649 0.000000 3.166900 3.589651 2.796496 3.341737 4.895786 2.753558 4.791662 3.718956 2.383692 4.170717 2.466239 4.867985 4.400842 1.380677 2.736416 1.383970 0.000000 3.216116 2.743772 3.563508 4.866078 2.767794 4.873999 3.325137 3.712847 4.191687 2.383450 2.468319 4.322710 4.858437 2.745088 1.380259 1.382030 2.381789 0.000000 7.980434 8.320475 8.489408 4.032860 4.932114 5.801872 4.396635 2.466150 4.701774 4.382554 3.601119 1.508261 2.983265 4.575623 4.356999 6.259813 5.817812 5.615499 0.000000 8.401295 8.068909 8.018209 4.465511 5.430707 5.004491 3.594606 2.483704 4.432256 4.344700 3.499951 2.987979 1.520438 4.321759 4.358991 6.129858 5.554942 5.618400 3.558115 0.000000 1.339597 1.335764 1.335395 5.752714 5.121983 5.112599 5.722276 5.715768 4.873827 4.865662 4.357638 6.568625 6.633846 3.769237 3.762214 1.494437 2.503198 2.495734 7.692622 7.582431 0.000000 7.638881 8.362657 8.336166 3.519819 5.591467 5.562916 5.419844 3.098159 4.433182 5.132124 3.911991 2.560825 3.686475 4.529141 4.764004 6.230860 5.674575 5.816970 1.495373 4.663918 7.568989 0.000000 9.274227 9.501419 9.716921 5.103617 5.762863 6.815439 5.019141 3.474075 5.796611 5.242185 4.735082 2.459610 3.611061 5.754135 5.450125 7.481383 7.038778 6.767435 1.330296 3.718305 8.933361 2.483882 0.000000 7.681970 7.464589 7.975898 4.886470 3.515448 6.064722 2.488230 2.123810 5.062898 2.853474 3.105475 1.092092 2.818576 4.449406 3.389476 5.696203 5.564048 4.748027 2.132828 2.732754 7.128870 3.468285 2.537201 0.000000 6.411911 6.539990 7.088693 4.303115 2.892763 5.690902 2.940166 2.084903 4.543052 2.518190 2.537975 1.092766 3.396304 3.782604 2.652776 4.749492 4.727774 3.836717 2.105594 3.995035 6.107534 2.741533 3.151431 1.764393 0.000000 7.000304 6.965555 6.455160 2.749600 5.615962 2.893949 4.162226 2.092293 2.454472 4.461665 2.538201 3.398062 1.088706 2.678980 3.778080 4.823985 3.908021 4.768382 3.987656 2.113211 6.222312 4.482359 4.682061 3.764344 4.173613 0.000000 7.890862 8.121460 7.730852 2.724384 5.973117 3.902664 4.706549 2.106318 3.173568 4.967758 3.191093 2.806599 1.092251 3.612865 4.480646 5.874648 4.986002 5.657470 2.719965 2.154616 7.330699 3.199977 3.238566 3.285423 3.748428 1.757423 0.000000 3.243495 3.955455 2.546934 3.536663 5.963477 2.498084 5.837152 4.576573 2.537199 5.250694 3.429285 5.789695 5.064537 2.128876 3.818279 2.147729 1.082117 3.370424 6.607739 6.280712 2.723326 6.317100 7.827738 6.530443 5.697170 4.427739 5.535122 0.000000 3.355702 2.448650 3.900294 5.923324 2.505888 5.935804 3.538160 4.565172 5.273131 2.542861 3.429639 4.956602 5.756644 3.826272 2.128787 2.147894 3.371317 1.081627 6.296873 6.361899 2.716573 6.566868 7.392765 5.243860 4.344533 5.730525 6.589357 4.279644 0.000000 8.990380 8.689246 8.807925 5.030565 5.451097 5.887327 3.729254 2.828422 5.184693 4.507642 4.027456 2.771293 2.188337 5.032031 4.768176 6.776685 6.297664 6.110093 3.115894 1.089332 8.250407 4.422929 2.950706 2.281545 3.812382 3.048274 2.519174 7.087953 6.771467 0.000000 8.116616 7.521059 7.627167 4.994375 4.951970 5.235314 2.924473 2.742174 4.724489 3.838817 3.439973 3.294478 2.169225 4.330554 4.008787 5.791565 5.399135 5.191501 4.218206 1.090131 7.186063 5.365731 4.466624 2.867147 4.139788 2.481315 3.068694 6.185978 5.831050 1.770002 0.000000 9.152230 8.823869 8.587916 4.846536 6.488777 5.174345 4.590156 3.404025 4.812054 5.377124 4.355825 4.003298 2.134591 4.950117 5.306101 6.872283 6.166685 6.498588 4.357696 1.090430 8.291574 5.365204 4.363616 3.779862 5.036908 2.390303 2.472379 6.766437 7.281124 1.755404 1.763441 0.000000 7.192526 8.015209 7.730278 2.500411 5.871642 4.599364 5.567663 2.879464 3.516608 5.265535 3.551672 2.889516 3.297071 3.862899 4.619928 5.774548 5.021819 5.586988 2.152384 4.527847 7.099506 1.089449 3.199133 3.888885 3.169491 3.889522 2.730855 5.540130 6.458364 4.529849 5.254604 5.125776 0.000000 7.072802 7.895635 8.023135 3.897919 5.164204 5.884506 5.415356 3.430916 4.702495 4.907683 3.943273 2.795410 4.348958 4.567814 4.537736 5.903046 5.529738 5.441365 2.141356 5.358783 7.144138 1.092814 3.211217 3.741357 2.527128 5.082068 4.055024 6.207092 6.094063 5.141229 5.909782 6.168163 1.749105 0.000000 8.602774 9.417846 9.341228 4.233830 6.577409 6.334932 6.399948 4.098171 5.269341 6.165259 4.979914 3.492619 4.476609 5.531266 5.851026 7.282747 6.678647 6.897712 2.149240 5.349604 8.596263 1.089086 2.621471 4.266701 3.715242 5.287153 3.801321 7.253227 7.635239 4.994774 6.155143 5.934363 1.760597 1.767380 0.000000 9.685698 9.678302 10.012262 5.755356 5.677471 7.255955 4.695367 3.708815 6.293223 5.138828 4.989713 2.681022 3.733503 6.130149 5.577936 7.762890 7.404889 6.939818 2.111140 3.399518 9.226520 3.477917 1.083364 2.294104 3.448235 4.813488 3.574152 8.251694 7.491187 2.430172 4.031648 4.038154 4.127719 4.126059 3.703076 0.000000 10.056737 10.427067 10.563257 5.589549 6.752515 7.424537 6.099316 4.402569 6.429552 6.282203 5.648282 3.463364 4.426046 6.553068 6.427624 8.360417 7.846393 7.712256 2.110220 4.583192 9.796783 2.731496 1.083131 3.616784 4.063125 5.454086 3.841669 8.568322 8.357335 3.814602 5.422350 5.075106 3.477484 3.511419 2.410679 1.844447 0.000000 C13H14F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.298,.0996,1.5443;-4.4827,-1.2431,-.1236;-4.5832,.8849,-.4339;1.0389,2.7499,.5798;-.0485,-3.3745,.3795;-.3558,3.3522,-.9202;.9376,-2.5619,-1.3337;1.7261,.0511,-.2777;.1353,2.5259,-.1885;.2317,-2.4605,-.3588;.3688,.0281,-.2036;2.5494,-.9087,.4536;2.4245,.8923,-1.2494;-.4412,1.1881,-.202;-.3809,-1.165,-.1035;-2.4817,-.0386,.0642;-1.8189,1.1631,-.1147;-1.7472,-1.2091,.0868;3.6683,-.2415,1.2138;3.1746,.0825,-2.295;-3.963,-.0736,.2589;3.2786,.674,2.3301;4.9339,-.5301,.923;2.9692,-1.6695,-.2079;1.9217,-1.4174,1.1894;1.6992,1.5055,-1.7815;3.1113,1.5698,-.7374;-2.3646,2.0975,-.1262;-2.2364,-2.1693,.1796;3.9956,-.497,-1.8743;2.5063,-.5957,-2.8257;3.6039,.7701,-3.0244;2.7349,1.5456,1.9673;2.6158,.1645,3.0339;4.1496,1.0289,2.8792;5.1925,-1.2072,.1178;5.7564,-.1076,1.4871; 0.4013405 0.1746999 0.1448647 -24.72717 -24.72716 -24.72385 -19.18398 -19.18379 -19.18378 -19.18354 -14.57943 -14.57873 -14.35498 -10.44228 -10.27438 -10.25538 -10.25386 -10.22463 -10.22399 -10.22003 -10.20853 -10.20627 -10.18335 -10.15733 -10.15534 -10.15498 -1.34248 -1.27928 -1.27859 -1.25117 -1.24737 -1.09989 -1.09961 -0.98721 -0.91876 -0.86201 -0.83943 -0.81186 -0.77123 -0.74793 -0.73315 -0.72659 -0.69424 -0.68390 -0.65953 -0.62806 -0.62212 -0.61664 -0.60935 -0.60496 -0.58344 -0.57825 -0.55657 -0.55416 -0.55124 -0.54894 -0.53732 -0.52443 -0.50957 -0.49996 -0.49405 -0.48964 -0.47729 -0.46240 -0.45495 -0.45106 -0.44790 -0.43249 -0.42980 -0.42242 -0.41902 -0.41063 -0.40586 -0.39773 -0.38229 -0.37257 -0.36894 -0.35668 -0.35253 -0.35094 -0.34645 -0.34494 -0.34326 -0.33918 -0.33149 -0.31043 -0.29561 -0.26129 -0.23460 -0.11005 -0.10511 -0.04551 -0.03926 -0.00349 0.00546 0.01670 0.02525 0.02707 0.03299 0.04054 0.04167 0.04469 0.04966 0.05369 0.05898 0.06466 0.06574 0.07841 0.07956 0.08124 0.08515 0.08834 0.09077 0.09658 0.09881 0.10231 0.10689 0.10925 0.11398 0.11891 0.12334 0.12748 0.12814 0.13135 0.13471 0.13976 0.14419 0.14945 0.15303 0.15378 0.15997 0.16317 0.16707 0.16987 0.17173 0.17242 0.17574 0.18122 0.18232 0.18933 0.19073 0.19350 0.19578 0.19891 0.20286 0.20356 0.20515 0.20787 0.21505 0.21716 0.21774 0.22604 0.22777 0.23159 0.23523 0.23638 0.23890 0.24021 0.24239 0.24781 0.24824 0.25327 0.25820 0.26210 0.26305 0.26820 0.27268 0.27443 0.28116 0.28367 0.28657 0.29060 0.29819 0.30155 0.30417 0.30543 0.31501 0.31697 0.32237 0.32611 0.32979 0.33165 0.33798 0.34241 0.34395 0.34882 0.35020 0.35414 0.35883 0.35910 0.36529 0.36707 0.37092 0.37391 0.37748 0.38256 0.38877 0.38994 0.39348 0.39488 0.40124 0.40332 0.41245 0.41603 0.42261 0.42564 0.43190 0.43858 0.44604 0.44886 0.45307 0.45590 0.46264 0.47008 0.47362 0.47969 0.48730 0.48885 0.49587 0.49896 0.50838 0.51676 0.52135 0.52998 0.53840 0.55273 0.57066 0.58253 0.58481 0.58997 0.59277 0.60721 0.60959 0.61371 0.62131 0.63001 0.63504 0.64365 0.64623 0.65773 0.66277 0.66591 0.67702 0.68096 0.68426 0.68959 0.69406 0.69980 0.70258 0.71025 0.71972 0.72213 0.72791 0.73156 0.73487 0.74648 0.75465 0.75717 0.76182 0.77449 0.77759 0.78285 0.79363 0.79703 0.80805 0.82551 0.83663 0.84545 0.85624 0.86122 0.87258 0.88328 0.89687 0.89804 0.90563 0.91586 0.92928 0.93379 0.93910 0.94895 0.95510 0.96799 0.97799 0.98448 0.99243 1.00227 1.01249 1.02830 1.03564 1.03814 1.05305 1.06625 1.07317 1.07865 1.09261 1.09515 1.11172 1.11932 1.14313 1.15582 1.16057 1.17549 1.18159 1.18800 1.19253 1.20541 1.20803 1.20947 1.22028 1.23410 1.24664 1.25590 1.27769 1.28029 1.28725 1.30592 1.33584 1.35036 1.36027 1.37386 1.37617 1.40043 1.40876 1.41616 1.41854 1.42575 1.43394 1.43837 1.44413 1.44919 1.45590 1.47100 1.47611 1.48431 1.49320 1.49932 1.50219 1.51497 1.52030 1.52531 1.53905 1.54207 1.55730 1.56044 1.56101 1.57030 1.58010 1.58486 1.58759 1.60231 1.61365 1.61885 1.63495 1.63974 1.64744 1.65871 1.66848 1.67437 1.68179 1.69429 1.70671 1.70954 1.71694 1.72553 1.73273 1.73996 1.74684 1.75282 1.76520 1.76885 1.78947 1.79553 1.80513 1.80947 1.81872 1.82805 1.83406 1.84943 1.85438 1.86542 1.88023 1.89748 1.91062 1.91223 1.91892 1.94164 1.95716 1.96801 1.97877 1.99656 1.99812 2.02574 2.04615 2.04845 2.05519 2.06513 2.07623 2.08568 2.11264 2.12680 2.13102 2.14032 2.15691 2.16399 2.17621 2.18712 2.20187 2.22034 2.22157 2.23165 2.26817 2.27528 2.28313 2.31458 2.32123 2.32705 2.34303 2.37393 2.38086 2.39005 2.42061 2.43528 2.44509 2.44879 2.46600 2.48013 2.48797 2.51204 2.52895 2.53519 2.54675 2.55411 2.56879 2.57916 2.59651 2.60868 2.61993 2.63109 2.64470 2.65255 2.67052 2.67652 2.68591 2.70103 2.71263 2.72671 2.73002 2.73915 2.75890 2.76573 2.77552 2.78288 2.79615 2.80668 2.82124 2.82337 2.82880 2.83689 2.85307 2.85665 2.86032 2.88056 2.88382 2.88960 2.89513 2.90584 2.92322 2.94465 2.94686 2.96820 2.99143 3.00008 3.00792 3.01869 3.03502 3.04205 3.06741 3.07231 3.11158 3.13507 3.16044 3.18483 3.20810 3.25310 3.26726 3.29544 3.31301 3.32290 3.35692 3.36778 3.39000 3.40289 3.42173 3.45957 3.47752 3.55286 3.56392 3.57713 3.58822 3.62825 3.64212 3.70266 3.70734 3.71544 3.73498 3.74406 3.75307 3.76221 3.76501 3.77378 3.77566 3.78385 3.79272 3.80999 3.81553 3.83581 3.84275 3.85009 3.88396 3.88726 3.92196 3.92698 3.93375 3.94308 3.96596 3.97776 4.10681 4.12618 4.13923 4.16925 4.19579 4.22735 4.24959 4.29105 4.35974 4.53987 4.54600 4.67563 4.74467 4.76415 4.82857 4.88039 4.92136 4.95022 5.05506 5.07215 5.08130 5.08704 5.08935 5.11413 5.11567 5.21668 5.22712 5.70730 5.73892 6.26649 6.27013 6.32677 6.34855 6.36585 6.37914 6.38642 6.40222 6.47465 6.75505 6.76801 23.50512 23.61351 23.76257 23.89267 23.89354 23.93761 23.95786 24.00322 24.00762 24.03677 24.07854 24.16510 24.28953 35.41077 35.44278 35.63711 49.88409 49.88873 49.99346 49.99495 66.74760 66.75730 66.81068 1-A. 2.1947 0.1620 0.1125 2.2035 -133.6599 -160.9967 -134.2652 0.8973 -0.1419 -0.4589 9.3140 -18.0227 8.7087 0.8973 -0.1419 -0.4589 28.1053 -1.1444 0.2938 -48.2521 1.7043 -7.6238 -10.4041 6.5356 9.5166 -8.9993 -6144.6999 -2651.7904 -1002.6013 5.5754 -4.5903 16.9474 37.1190 -23.4170 -7.2892 -1367.5728 -1168.1090 -568.7119 18.2172 -28.8649 36.9123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1154,-.1367,1.7316;4.3958,1.2148,.0558;4.464,-.939,-.2554;-1.2612,-2.7495,.4135;-.0236,3.4241,.4893;.2907,-3.3851,-.9554;-1.0939,2.6482,-1.2261;-1.8549,-.0235,-.3913;-.2741,-2.5283,-.2785;-.3483,2.5064,-.2616;-.5034,-.0093,-.2367;-2.7275,.9323,.318;-2.5146,-.9076,-1.373;.3117,-1.1809,-.2544;.2491,1.1855,-.0336;2.3444,.0333,.1564;1.6885,-1.1645,-.1001;1.6139,1.2123,.2077;-3.8806,.2432,1.0201;-3.2736,-.1162,-2.438;3.8196,.0443,.4142;-3.5182,-.7643,2.0747;-5.1392,.5778,.7283;-3.1015,1.697,-.365;-2.129,1.4298,1.0843;-1.7521,-1.4994,-1.8757;-3.1823,-1.599,-.8531;2.2316,-2.0996,-.1225;2.1044,2.1639,.3609;-4.1183,.4331,-2.021;-2.6103,.5888,-2.945;-3.6632,-.8194,-3.1789;-2.9989,-1.6193,1.6355;-2.8334,-.3228,2.8076;-4.4045,-1.1274,2.5986;-5.3691,1.3057,-.0431;-5.9774,.1368,1.2587; 0.000000 2.171101 0.000000 2.171011 2.177241 0.000000 6.121399 6.916983 6.041729 0.000000 5.599487 4.959828 6.303161 6.296912 0.000000 5.692153 6.247685 4.887720 2.164761 6.967938 0.000000 6.606120 5.816747 6.685835 5.643674 2.165747 6.196060 0.000000 6.337526 6.387835 6.386295 2.903620 4.001980 4.027652 2.900702 0.000000 5.387706 5.994159 4.997521 1.225620 6.007010 1.229336 5.326017 2.964088 0.000000 5.557302 4.926975 5.918524 5.377170 1.229417 5.966596 1.227344 2.947478 5.035352 0.000000 5.022332 5.058271 5.053677 2.916407 3.542023 3.541653 2.896545 1.360383 2.529783 2.520663 0.000000 7.068677 7.133684 7.453030 3.964188 3.680991 5.419518 2.827908 1.475873 4.283827 2.911100 2.478059 0.000000 7.361368 7.368809 7.067570 2.855711 5.332678 3.765916 3.831910 1.476625 2.974026 4.193322 2.478514 2.507998 0.000000 4.416185 4.745013 4.159321 2.319612 4.676697 2.313154 4.193016 2.460126 1.469476 3.745897 1.427307 3.745617 3.051852 0.000000 4.451133 4.147743 4.725216 4.238475 2.315073 4.662791 2.316294 2.452850 3.758436 1.467591 1.426529 3.007960 3.716561 2.377407 0.000000 2.376208 2.369412 2.367994 4.561834 4.149244 4.140006 4.535571 4.235299 3.688827 3.679940 2.875174 5.153516 5.180223 2.403122 2.398762 0.000000 3.209597 3.607598 2.788960 3.387698 4.932960 2.759815 4.852415 3.733913 2.396532 4.201207 2.481424 4.906333 4.399096 1.385505 2.756528 1.389519 0.000000 3.224878 2.786053 3.600760 4.899356 2.766405 4.923365 3.383739 3.730738 4.218122 2.396898 2.484468 4.351771 4.902713 2.763362 1.386196 1.387924 2.397752 0.000000 8.036611 8.388842 8.523890 4.023150 5.027600 5.870876 4.312175 2.483285 4.730232 4.386610 3.612289 1.515734 2.986144 4.607353 4.364948 6.288186 5.852466 5.638129 0.000000 8.484225 8.173656 8.081432 4.371997 5.627211 5.058380 3.723078 2.491952 4.413450 4.491349 3.539873 2.998836 1.528535 4.330716 4.459159 6.189900 5.584424 5.714101 3.529265 0.000000 1.362265 1.352962 1.352946 5.798256 5.118513 5.107863 5.797736 5.731823 4.884296 4.887763 4.372095 6.607756 6.650014 3.775405 3.775108 1.497580 2.503498 2.504424 7.726606 7.646800 0.000000 7.667058 8.403833 8.317169 3.434374 5.680588 5.527948 5.330833 3.065410 4.378813 5.119056 3.873180 2.567058 3.593669 4.501838 4.737039 6.219863 5.656843 5.807845 1.502914 4.565548 7.566708 0.000000 9.336218 9.579870 9.771863 5.119484 5.859037 6.929890 4.946757 3.521612 5.859305 5.258565 4.771406 2.471918 3.675633 5.811261 5.475730 7.525182 7.095005 6.802762 1.334582 3.739993 8.980192 2.498352 0.000000 7.735706 7.524479 8.012245 4.874839 3.631253 6.138672 2.382505 2.124825 5.084806 2.871543 3.110907 1.091391 2.853856 4.465845 3.405524 5.718167 5.585842 4.774624 2.153852 2.759479 7.158192 3.490571 2.569125 0.000000 6.470345 6.608805 7.132525 4.320854 2.960375 5.761843 2.809523 2.089200 4.578740 2.478150 2.541332 1.092193 3.413262 3.816344 2.639058 4.777292 4.765098 3.850268 2.116720 4.013275 6.144459 2.779450 3.148683 1.765616 0.000000 7.021213 6.992441 6.448190 2.654070 5.729135 2.928434 4.249472 2.095780 2.407172 4.541294 2.542880 3.417201 1.088318 2.643746 3.821882 4.822925 3.886195 4.798295 3.994126 2.131696 6.218611 4.389263 4.750608 3.784232 4.181410 0.000000 7.878781 8.134532 7.697936 2.572652 6.083696 3.906709 4.747515 2.111208 3.106735 5.023557 3.175439 2.825905 1.092760 3.569476 4.494341 5.850489 4.947743 5.659637 2.718456 2.172268 7.302967 3.062929 3.326951 3.332932 3.746534 1.761016 0.000000 3.292278 3.962387 2.519515 3.592952 5.997659 2.472573 5.900725 4.591514 2.546866 5.281176 3.444238 5.829171 5.050871 2.132526 3.837949 2.153994 1.081637 3.385112 6.644832 6.293003 2.721408 6.298531 7.888057 6.550927 5.738282 4.393644 5.485886 0.000000 3.348972 2.498847 3.946562 5.955771 2.476509 5.984476 3.603141 4.585521 5.299321 2.553543 3.446845 4.986572 5.811708 3.844450 2.134295 2.153809 3.385800 1.081538 6.320136 6.477282 2.727162 6.566992 7.424326 5.276916 4.357008 5.770220 6.601697 4.292684 0.000000 9.066456 8.798481 8.868786 4.921292 5.658142 5.929056 3.832107 2.826198 5.156068 4.648354 4.055490 2.766702 2.188460 5.034933 4.856926 6.831399 6.321449 6.199329 3.056281 1.090525 8.312158 4.309205 2.936323 2.318155 3.820156 3.058564 2.523840 7.095108 6.884131 0.000000 8.223883 7.647336 7.721005 4.923809 5.150199 5.307226 3.081368 2.732540 4.720723 3.999326 3.483073 3.283097 2.172480 4.348460 4.124085 5.871720 5.444903 5.307692 4.177865 1.092717 7.274953 5.277555 4.459606 2.850524 4.144100 2.498161 3.080549 6.215997 5.969810 1.775329 0.000000 9.224153 8.918938 8.637791 4.732847 6.686554 5.211489 4.736928 3.416672 4.776916 5.528144 4.392823 4.021471 2.142014 4.947989 5.405348 6.924068 6.183672 6.591163 4.336767 1.093258 8.345564 5.255890 4.404179 3.816528 5.058372 2.410980 2.499669 6.762319 7.395632 1.765390 1.773796 0.000000 7.267740 8.075167 7.728650 2.406274 5.966763 4.544446 5.479857 2.821876 3.451693 5.257970 3.510580 2.884447 3.129189 3.837138 4.604554 5.785276 5.019002 5.597649 2.150627 4.350579 7.123960 1.092559 3.198645 3.874325 3.218356 3.727906 2.495382 5.538877 6.479227 4.340014 5.099736 4.925354 0.000000 7.034097 7.886570 7.938112 3.754045 5.225785 5.770488 5.303128 3.358601 4.575904 4.858012 3.846390 2.790069 4.233327 4.472580 4.455265 5.828004 5.441604 5.375346 2.147625 5.268056 7.079974 1.095923 3.232841 3.770512 2.556912 4.948482 3.892442 6.115337 6.045804 5.053526 5.828630 6.064091 1.755652 0.000000 8.621014 9.454982 9.318286 4.157690 6.660165 6.306590 6.312134 4.081472 5.225016 6.151281 4.950464 3.500810 4.403780 5.512244 5.825281 7.270445 6.663999 6.885580 2.155154 5.260060 8.589562 1.091671 2.635421 4.296278 3.743079 5.214691 3.691893 7.237932 7.629253 4.884466 6.074154 5.832956 1.773520 1.777483 0.000000 9.756304 9.765774 10.088241 5.790332 5.774556 7.407372 4.634512 3.773270 6.380802 5.167005 5.043942 2.692176 3.849075 6.204729 5.619470 7.820301 7.477576 6.988068 2.115339 3.485496 9.286142 3.492241 1.085215 2.323561 3.432869 4.930512 3.724962 8.329049 7.533442 2.497632 4.067613 4.154449 4.122032 4.148241 3.718696 0.000000 10.107515 10.498132 10.605223 5.593490 6.844413 7.522916 6.027378 4.443285 6.480225 6.293890 5.676379 3.475535 4.472927 6.601325 6.445038 8.395096 7.893319 7.738722 2.112935 4.586942 9.833727 2.743187 1.085515 3.652621 4.063549 5.509495 3.909574 8.619523 8.380330 3.781633 5.404819 5.095284 3.478081 3.534752 2.422211 1.852321 0.000000 C13H14F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3325,.0473,1.5476;-4.5311,-1.2233,-.2017;-4.5917,.9428,-.4131;1.0907,2.7252,.6046;-.1293,-3.4463,.3302;-.3985,3.4236,-.8028;1.0164,-2.5886,-1.2952;1.7296,.0412,-.3003;.1372,2.5362,-.1419;.2267,-2.4937,-.3605;.3725,.0182,-.2091;2.5716,-.9465,.4024;2.431,.9715,-1.2074;-.4447,1.1885,-.2089;-.3848,-1.1856,-.098;-2.4903,-.0459,.0496;-1.8271,1.1634,-.1193;-1.7591,-1.2252,.0785;3.689,-.2904,1.1889;3.2407,.2325,-2.2726;-3.9758,-.0706,.2382;3.2751,.6655,2.2723;4.9607,-.6095,.94;2.9791,-1.6775,-.2981;1.94,-1.4805,1.1157;1.6906,1.5859,-1.7162;3.0718,1.6381,-.625;-2.3716,2.098,-.1223;-2.2532,-2.1835,.1636;4.0671,-.3353,-1.8436;2.6038,-.4484,-2.8425;3.6618,.9705,-2.9605;2.7738,1.5399,1.8506;2.5587,.1889,2.951;4.1352,1.0041,2.8531;5.2282,-1.2996,.1464;5.7721,-.1933,1.5289; 0.3972570 0.1732978 0.1423106 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= 610 610 610 610 610 MxSgAt= 37 MxSgA2= 37. 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= 590 RedAO= T EigKep= 2.33D-06 NBF= 590 NBsUse= 586 1.00D-06 EigRej= 5.81D-07 NBFU= 586 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= 610 610 610 610 610 MxSgAt= 37 MxSgA2= 37. 1 8.63460190e-01 6.37408452e-02 4.42552203e-02 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 9 9 9 8 8 8 8 7 7 7 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 0.005105714 -0.002593395 0.016961046 0.007842495 0.013545882 -0.003272591 0.008110965 -0.011533357 -0.007772052 -0.023208251 -0.004951224 0.016653183 0.005557765 0.022643401 0.018689563 0.012805473 -0.020489950 -0.017989479 -0.017690514 0.003237022 -0.023000752 -0.000045746 -0.000270698 -0.000256281 0.003671778 0.015756786 0.000488990 0.005341077 -0.016021326 0.002868795 0.000109929 -0.000310100 0.000201100 -0.001746152 0.007355826 0.002904648 -0.001479062 -0.007296980 -0.003599758 0.004219565 0.003536436 -0.002109044 0.003257886 -0.003126434 0.003798105 -0.001805378 0.000421424 -0.000954008 0.003881127 -0.005272690 0.000535383 0.003272628 0.005301047 0.001037937 -0.000772348 0.000148656 0.001395970 -0.002781413 0.002644800 -0.003583452 -0.014737382 0.000394969 -0.004445750 0.000313664 -0.003049322 0.002592448 -0.004470783 0.001213068 -0.001142246 0.001748214 0.000582443 -0.001298952 0.001190359 0.000055654 -0.000850737 0.001441125 -0.000733985 0.001578448 0.000102035 -0.000588599 0.001719342 -0.000136123 -0.000112183 -0.000124012 -0.000115032 0.000190653 -0.000116141 -0.000361134 0.000491362 0.001135674 0.001538272 0.001292350 -0.000104731 -0.000626250 -0.001724590 -0.001330029 0.002033634 -0.001543349 -0.002078438 0.001504529 0.001344405 0.001012071 -0.001968719 -0.000262259 0.000594572 -0.000018571 0.000702733 -0.001199378 -0.001085375 -0.000978478 0.001060556 0.023208251 0.007060550 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1268.68237439476 -1268.68237601068 -0.000001615927 -1268.68237600226 0.000000008421 -1268.68237602643 -0.000000024171 -1268.68237602957 -0.000000003135 -1268.68237603040 -0.000000000830 -1268.68237603035 0.000000000053 -1268.68237603 7 1.264144639839e+03 -7.181731752534e+03 2.545009943212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323857732 LenY= 11323481350 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) PT63897.900S 2023-02-21T15:22:23.000 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 F F F O O O O N N N 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 -0.072673 -0.124941 -0.113882 -0.003181 -0.014546 -0.028806 -0.033948 0.561696 -0.207352 -0.142290 0.120478 -0.503226 -0.316925 0.099159 -0.080021 -1.046065 -0.217746 -0.393995 0.250382 -0.525438 1.399481 -0.606886 -0.529206 0.187009 0.218245 0.216421 0.194492 0.207985 0.204432 0.156009 0.164714 0.168261 0.172429 0.172314 0.161280 0.152922 0.153417 -0.00000 -24.72739 -24.72735 -24.72227 -19.18491 -19.18464 -19.18429 -19.18351 -14.57847 -14.57765 -14.36250 -10.44612 -10.28073 -10.26049 -10.25962 -10.22905 -10.22886 -10.22453 -10.21198 -10.20955 -10.18631 -10.15947 -10.15789 -10.15688 -1.33126 -1.26135 -1.26021 -1.24573 -1.23966 -1.08604 -1.08498 -0.98544 -0.91656 -0.85856 -0.83802 -0.81029 -0.77060 -0.74632 -0.73238 -0.72670 -0.69352 -0.68355 -0.65686 -0.62743 -0.61916 -0.61000 -0.60623 -0.60281 -0.57529 -0.57082 -0.55301 -0.55066 -0.54837 -0.54751 -0.53457 -0.52308 -0.50807 -0.49790 -0.49074 -0.48657 -0.47715 -0.46238 -0.45213 -0.45086 -0.44676 -0.43268 -0.42887 -0.42258 -0.41831 -0.41328 -0.40608 -0.39657 -0.38417 -0.37416 -0.37021 -0.35768 -0.35243 -0.35082 -0.34494 -0.34313 -0.34067 -0.33635 -0.32940 -0.31301 -0.29866 -0.26149 -0.23752 -0.11736 -0.11131 -0.04893 -0.04153 -0.00480 0.00480 0.01620 0.02534 0.02649 0.03274 0.03988 0.04060 0.04402 0.04994 0.05360 0.05854 0.06375 0.06482 0.07324 0.07824 0.08155 0.08439 0.08673 0.08908 0.09467 0.09876 0.10035 0.10297 0.10649 0.11271 0.11684 0.11817 0.12553 0.12641 0.13028 0.13393 0.13758 0.14054 0.14725 0.14939 0.15298 0.15990 0.16106 0.16500 0.16719 0.17087 0.17148 0.17313 0.17882 0.17931 0.18651 0.18791 0.18996 0.19188 0.19518 0.19802 0.19988 0.20160 0.20666 0.21094 0.21513 0.21546 0.22418 0.22566 0.22710 0.23267 0.23376 0.23579 0.23885 0.24064 0.24600 0.24641 0.25160 0.25611 0.25670 0.26125 0.26547 0.26950 0.27272 0.27671 0.28077 0.28410 0.29075 0.29482 0.29808 0.30182 0.30418 0.30977 0.31190 0.31417 0.32152 0.32479 0.32711 0.33287 0.33780 0.33919 0.34200 0.34732 0.34974 0.35208 0.35566 0.35833 0.36484 0.36917 0.37368 0.37553 0.37912 0.38323 0.38446 0.39114 0.39203 0.39723 0.40155 0.41066 0.41539 0.41740 0.42496 0.43031 0.43647 0.44329 0.44643 0.44931 0.45310 0.45973 0.46948 0.47308 0.47763 0.48101 0.48930 0.49516 0.49887 0.50849 0.51129 0.51891 0.52890 0.53667 0.55596 0.56794 0.58080 0.58400 0.58622 0.58881 0.60140 0.60492 0.60856 0.61889 0.62731 0.63155 0.64049 0.64174 0.65242 0.65883 0.66274 0.67251 0.67640 0.68025 0.68640 0.69155 0.69732 0.69880 0.70550 0.71550 0.71844 0.72490 0.72777 0.73241 0.74270 0.75127 0.75590 0.76160 0.76776 0.77466 0.78126 0.79104 0.79402 0.80442 0.82446 0.83740 0.83953 0.85548 0.86352 0.86991 0.88775 0.89397 0.89985 0.90980 0.91828 0.92990 0.93126 0.93871 0.94609 0.95545 0.96321 0.97835 0.98776 0.99125 1.00616 1.01340 1.02726 1.03231 1.04191 1.05383 1.06206 1.07211 1.07332 1.08711 1.08964 1.09934 1.11335 1.14417 1.14919 1.15286 1.17311 1.18097 1.18646 1.18817 1.20154 1.20642 1.21236 1.21575 1.23677 1.24314 1.25783 1.27524 1.28194 1.29703 1.30289 1.33239 1.34856 1.35172 1.36592 1.37311 1.39273 1.41028 1.41473 1.41869 1.42420 1.42798 1.43174 1.44186 1.44563 1.44862 1.46726 1.47470 1.48564 1.49083 1.49412 1.49978 1.50943 1.51661 1.51957 1.54077 1.54570 1.55125 1.55427 1.55916 1.56902 1.57740 1.58335 1.58615 1.60179 1.60584 1.61369 1.62991 1.63533 1.64609 1.65024 1.66165 1.67104 1.67944 1.68830 1.69902 1.69987 1.70909 1.71822 1.72721 1.73431 1.74564 1.75021 1.76012 1.76559 1.78185 1.78606 1.79541 1.79946 1.81440 1.81651 1.82504 1.83748 1.85551 1.85844 1.87757 1.89192 1.89931 1.90210 1.91371 1.93331 1.94610 1.95871 1.97599 1.99054 1.99795 2.01952 2.03378 2.04366 2.04951 2.06112 2.07387 2.07642 2.11024 2.11885 2.12327 2.13531 2.15061 2.16290 2.16684 2.18343 2.19431 2.20380 2.21613 2.22756 2.26155 2.26452 2.26893 2.30067 2.30309 2.31578 2.32024 2.36020 2.37057 2.38001 2.41257 2.43319 2.43880 2.44136 2.45240 2.46855 2.48446 2.50678 2.52249 2.53045 2.53843 2.55529 2.55970 2.57213 2.58436 2.60442 2.61381 2.62855 2.63550 2.64734 2.66239 2.67203 2.68020 2.69556 2.70253 2.72022 2.73027 2.73866 2.75577 2.76495 2.76640 2.77440 2.79238 2.79702 2.80822 2.81580 2.82760 2.83445 2.83762 2.85407 2.85942 2.86992 2.87462 2.88467 2.89064 2.89563 2.90986 2.91907 2.92883 2.95275 2.97863 2.98758 3.00201 3.01479 3.02470 3.04846 3.05407 3.08105 3.09802 3.12476 3.14131 3.16297 3.18788 3.23148 3.24439 3.26369 3.29121 3.29902 3.31930 3.33479 3.35368 3.38639 3.39168 3.43557 3.45344 3.53762 3.53894 3.55650 3.55829 3.60075 3.61218 3.68881 3.70442 3.70672 3.72747 3.73857 3.74616 3.75312 3.75740 3.76327 3.77075 3.77111 3.77939 3.79885 3.80331 3.82572 3.83412 3.84217 3.87708 3.88339 3.90525 3.91383 3.91648 3.92847 3.95052 3.95906 4.08912 4.11394 4.12264 4.14444 4.15921 4.19383 4.23296 4.27318 4.35236 4.52029 4.52121 4.65112 4.71847 4.73139 4.80633 4.84768 4.90152 4.92420 5.04523 5.05939 5.06989 5.08523 5.08754 5.10629 5.10908 5.20457 5.21614 5.67914 5.71064 6.23084 6.23676 6.32276 6.34142 6.36347 6.38001 6.38618 6.40106 6.46474 6.72217 6.72884 23.48146 23.60020 23.75232 23.86468 23.87858 23.92328 23.93592 23.97051 23.99593 24.02687 24.05493 24.13763 24.26990 35.36671 35.39710 35.62098 49.87317 49.87954 49.96897 49.97221 66.74607 66.75482 66.80810 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 F F F O O O O N N N 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 -0.085718 -0.125473 -0.122753 -0.010372 -0.032543 -0.041911 -0.036759 0.568961 -0.195076 -0.145082 0.093753 -0.598470 -0.269419 0.111190 -0.003165 -0.955255 -0.293336 -0.378623 0.304156 -0.568542 1.350508 -0.627573 -0.518400 0.198224 0.231165 0.216970 0.195319 0.212438 0.209578 0.158488 0.166869 0.170315 0.174741 0.173105 0.162766 0.154658 0.155266 -0.00000 1.11829387e+00 1.22009083e-01 -3.09720366e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8424 0.3101 -0.0787 2.8604 -134.6445 -163.5528 -134.2158 1.2794 0.0656 -1.0841 9.4932 -19.4151 9.9219 1.2794 0.0656 -1.0841 42.0317 0.2466 -1.2406 -44.8617 1.9380 -8.5010 -9.8637 7.4154 8.4580 -9.8749 -6262.0674 -2770.2759 -969.1160 2.1636 5.4758 20.9877 31.2920 -22.6513 -5.3515 -1394.0866 -1178.8170 -569.1690 16.9341 -30.4978 36.5191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1268.682376 9.924E-9 1.08E-5 7.0649377,-14.4678209,7.4028832,0.8933416,-0.0199736,-0.1904578 C01 [X(C13H14F3N3O4)] -1.1157921 -0.1168268 -0.088239 -0.000002559 0.000009360 -0.000001582 -0.000008322 -0.000002184 0.000000718 -0.000011480 0.000019479 0.000008695 0.000000850 0.000000764 0.000003293 0.000003646 0.000020391 0.000011478 0.000005552 -0.000001397 -0.000000423 -0.000020809 0.000002519 -0.000027069 -0.000004837 -0.000003079 0.000013842 0.000006987 0.000007019 0.000007131 0.000010456 -0.000032209 0.000010656 0.000027195 0.000022635 0.000001159 0.000008148 -0.000017976 -0.000016166 -0.000007453 0.000010690 -0.000006602 -0.000005083 -0.000024913 -0.000002028 -0.000019891 0.000022730 -0.000005639 -0.000034559 0.000010807 -0.000004281 0.000000534 0.000015162 0.000002807 0.000015252 -0.000020719 -0.000004529 -0.000005739 -0.000009900 0.000005249 0.000005636 -0.000007785 0.000007170 0.000042114 0.000002682 -0.000007735 -0.000001182 -0.000000269 -0.000008421 0.000001548 -0.000002470 0.000007632 -0.000000036 -0.000000441 -0.000000267 -0.000006811 0.000005650 -0.000000217 0.000000395 -0.000005211 0.000000914 0.000001645 -0.000007413 0.000000060 0.000005093 0.000001865 -0.000001449 -0.000003210 0.000009244 0.000003120 -0.000003135 -0.000005471 -0.000001823 -0.000001471 -0.000003139 -0.000002582 0.000000037 -0.000007806 -0.000000445 0.000002965 0.000001371 0.000003730 0.000001366 0.000001854 0.000004106 0.000000352 -0.000003268 0.000002276 -0.000001898 -0.000004344 -0.000002075 -0.000001298 -0.000004230 -0.000000703 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1154,-.1367,1.7316;4.3958,1.2148,.0558;4.464,-.939,-.2554;-1.2612,-2.7495,.4135;-.0236,3.4241,.4893;.2907,-3.3851,-.9554;-1.0939,2.6482,-1.2261;-1.8549,-.0235,-.3913;-.2741,-2.5283,-.2785;-.3483,2.5064,-.2616;-.5034,-.0093,-.2367;-2.7275,.9323,.318;-2.5146,-.9076,-1.373;.3117,-1.1809,-.2544;.2491,1.1855,-.0336;2.3444,.0333,.1564;1.6885,-1.1645,-.1001;1.6139,1.2123,.2077;-3.8806,.2432,1.0201;-3.2736,-.1162,-2.438;3.8196,.0443,.4142;-3.5182,-.7643,2.0747;-5.1392,.5778,.7283;-3.1015,1.697,-.365;-2.129,1.4298,1.0843;-1.7521,-1.4994,-1.8757;-3.1823,-1.599,-.8531;2.2316,-2.0996,-.1225;2.1044,2.1639,.3609;-4.1183,.4331,-2.021;-2.6103,.5888,-2.945;-3.6632,-.8194,-3.1789;-2.9989,-1.6193,1.6355;-2.8334,-.3228,2.8076;-4.4045,-1.1274,2.5986;-5.3691,1.3057,-.0431;-5.9774,.1368,1.2587; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization ethalfluralin CONF5 water EM64L-G16RevC.01 105 C1[X(C13H14F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1154,-.1367,1.7316;4.3958,1.2148,.0558;4.464,-.939,-.2554;-1.2612,-2.7495,.4135;-.0236,3.4241,.4893;.2907,-3.3851,-.9554;-1.0939,2.6482,-1.2261;-1.8549,-.0235,-.3913;-.2741,-2.5283,-.2785;-.3483,2.5064,-.2616;-.5034,-.0093,-.2367;-2.7275,.9323,.318;-2.5146,-.9076,-1.373;.3117,-1.1809,-.2544;.2491,1.1855,-.0336;2.3444,.0333,.1564;1.6885,-1.1645,-.1001;1.6139,1.2123,.2077;-3.8806,.2432,1.0201;-3.2736,-.1162,-2.438;3.8196,.0443,.4142;-3.5182,-.7643,2.0747;-5.1392,.5778,.7283;-3.1015,1.697,-.365;-2.129,1.4298,1.0843;-1.7521,-1.4994,-1.8757;-3.1823,-1.599,-.8531;2.2316,-2.0996,-.1225;2.1044,2.1639,.3609;-4.1183,.4331,-2.021;-2.6103,.5888,-2.945;-3.6632,-.8194,-3.1789;-2.9989,-1.6193,1.6355;-2.8334,-.3228,2.8076;-4.4045,-1.1274,2.5986;-5.3691,1.3057,-.0431;-5.9774,.1368,1.2587; Optimization ethalfluralin CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 16 16 16 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/3_herbicides/ethalfluralin/gaussian/water/CONF5/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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 19 19 20 20 20 22 22 22 23 23 21 21 21 9 10 9 10 11 12 13 14 15 14 15 19 24 25 20 26 27 17 18 17 18 21 28 29 22 23 30 31 32 33 34 35 36 37 1.3623 1.353 1.3529 1.2256 1.2294 1.2293 1.2273 1.3604 1.4759 1.4766 1.4695 1.4676 1.4273 1.4265 1.5157 1.0914 1.0922 1.5285 1.0883 1.0928 1.3855 1.3862 1.3895 1.3879 1.4976 1.0816 1.0815 1.5029 1.3346 1.0905 1.0927 1.0933 1.0926 1.0959 1.0917 1.0852 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 12 4 4 6 5 5 7 8 8 14 8 8 8 19 19 24 8 8 8 20 20 26 9 9 11 10 10 11 17 17 18 14 14 16 15 15 16 12 12 22 13 13 13 30 30 31 1 1 1 2 2 3 19 19 19 33 33 34 19 19 36 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 12 13 13 6 14 14 7 15 15 14 15 15 19 24 25 24 25 25 20 26 27 26 27 27 11 17 17 11 18 18 18 21 21 16 28 28 16 29 29 22 23 23 30 31 32 31 32 32 2 3 16 3 16 16 33 34 35 34 35 35 36 37 37 121.7318 121.7145 116.3037 123.7185 118.5063 117.7108 123.6588 118.0028 118.2482 123.8724 123.2992 112.828 112.2079 110.8298 107.9521 110.349 107.4011 107.9161 112.0268 108.6429 109.6016 107.9123 110.8353 107.6864 121.6839 114.126 123.8077 121.1343 114.2292 124.0788 119.3771 120.2081 120.3912 119.9901 119.1097 120.7964 119.6953 119.2247 120.9243 116.5098 120.1464 123.2913 112.2751 110.8547 108.4297 108.8119 107.8815 108.4745 106.1837 106.1783 112.2938 107.1481 112.3486 112.2468 110.9227 110.4788 111.3418 106.6859 108.5769 108.6873 121.5552 121.2949 117.1486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 4 4 6 6 5 5 7 7 8 8 15 15 8 8 14 14 8 8 24 24 25 25 8 8 8 26 26 26 27 27 27 9 9 11 11 10 10 11 11 18 18 21 21 17 17 21 21 17 17 17 18 18 18 12 12 12 23 23 23 12 12 22 22 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 14 15 14 15 19 24 25 19 24 25 20 26 27 20 26 27 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 18 22 23 22 23 22 23 30 31 32 30 31 32 30 31 32 16 28 16 28 16 29 16 29 14 28 14 28 15 29 15 29 1 2 3 1 2 3 33 34 35 33 34 35 36 37 36 37 145.5146 -34.237 -40.4425 139.8059 -130.282 105.8563 -12.1291 55.3699 -68.4918 173.5228 -117.974 1.146 118.5653 56.3752 175.4952 -67.0855 -40.3925 132.7638 142.4167 -44.4269 143.6466 -44.5821 -39.6794 132.092 -7.6913 179.8293 172.0834 -0.396 -13.2105 175.8558 167.0133 -3.9204 60.4835 -122.0659 -175.387 2.0636 -57.9953 119.4553 -65.784 56.1503 175.1219 174.6666 -63.3991 55.5725 56.9801 178.9144 -62.114 -169.5397 6.7854 3.4507 179.7758 -166.3635 9.1444 5.1307 -179.3613 -2.3112 -178.5733 175.9303 -0.3318 -1.7769 -177.2068 179.9849 4.555 -88.2547 152.1243 31.2876 89.9688 -29.6521 -150.4889 -65.1335 52.96 173.8318 117.504 -124.4026 -3.5308 3.0584 -176.5286 -179.671 0.742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00104 0.00169 0.00249 0.00331 0.00404 0.00474 0.00721 0.01010 0.01187 0.01282 0.01610 0.01627 0.01768 0.01870 0.01920 0.02329 0.02664 0.03022 0.03082 0.03364 0.03827 0.04274 0.04447 0.04503 0.04998 0.05123 0.05504 0.05698 0.06104 0.07725 0.08495 0.09106 0.10334 0.11148 0.11280 0.11489 0.12038 0.12126 0.12161 0.12195 0.12353 0.12655 0.12728 0.13780 0.14156 0.14369 0.14609 0.16292 0.17261 0.17428 0.18278 0.18806 0.19331 0.19727 0.21136 0.21147 0.22302 0.22876 0.22877 0.23235 0.23497 0.23987 0.24663 0.25064 0.25682 0.26874 0.27917 0.29313 0.30338 0.30829 0.31500 0.32091 0.32838 0.33053 0.33330 0.33466 0.33532 0.33593 0.33747 0.33982 0.34397 0.34503 0.34676 0.35489 0.35581 0.35917 0.36421 0.36907 0.37276 0.38614 0.40115 0.41271 0.42028 0.43476 0.46814 0.47220 0.50092 0.51256 0.52574 0.52766 0.61424 0.62475 0.74200 0.74841 0.85186 Angle between quadratic step and forces= 77.59 degrees. 1 2 0.00031031 0.00000008 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.57431 2.55673 2.55670 2.31609 2.32326 2.32311 2.31934 2.57075 2.78900 2.79042 2.77691 2.77334 2.69722 2.69575 2.86432 2.06243 2.06394 2.88851 2.05662 2.06502 2.61823 2.61953 2.62581 2.62280 2.83002 2.04400 2.04381 2.84010 2.52199 2.06079 2.06494 2.06596 2.06464 2.07100 2.06296 2.05076 2.05133 2.12462 2.12432 2.02988 2.15930 2.06833 2.05444 2.15825 2.05954 2.06382 2.16198 2.15198 1.96922 1.95840 1.93434 1.88412 1.92595 1.87450 1.88349 1.95524 1.89618 1.91291 1.88342 1.93444 1.87948 2.12378 1.99187 2.16085 2.11419 1.99368 2.16558 2.08352 2.09803 2.10122 2.09422 2.07886 2.10829 2.08908 2.08086 2.11053 2.03348 2.09695 2.15184 1.95957 1.93478 1.89245 1.89913 1.88289 1.89324 1.85326 1.85316 1.95990 1.87009 1.96085 1.95908 1.93597 1.92822 1.94328 1.86202 1.89502 1.89695 2.12154 2.11700 2.04463 2.53971 -0.59755 -0.70586 2.44007 -2.27385 1.84754 -0.21169 0.96639 -1.19541 3.02854 -2.05903 0.02000 2.06935 0.98393 3.06297 -1.17086 -0.70498 2.31717 2.48564 -0.77540 2.50711 -0.77810 -0.69254 2.30544 -0.13424 3.13861 3.00342 -0.00691 -0.23057 3.06926 2.91493 -0.06842 1.05564 -2.13045 -3.06108 0.03602 -1.01221 2.08489 -1.14815 0.98001 3.05645 3.04851 -1.10652 0.96992 0.99449 3.12265 -1.08409 -2.95903 0.11843 0.06023 3.13768 -2.90359 0.15960 0.08955 -3.13045 -0.04034 -3.11669 3.07056 -0.00579 -0.03101 -3.09284 3.14133 0.07950 -1.54033 2.65507 0.54607 1.57025 -0.51753 -2.62653 -1.13679 0.92433 3.03394 2.05083 -2.17123 -0.06162 0.05338 -3.08101 -3.13585 0.01295 -0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00008 0.00000 0.00004 0.00001 0.00005 0.00003 -0.00007 0.00003 -0.00003 -0.00009 0.00004 -0.00003 0.00004 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00005 0.00009 0.00001 0.00002 -0.00003 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00006 -0.00002 -0.00007 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00012 0.00005 0.00007 0.00006 0.00001 0.00006 -0.00002 -0.00004 -0.00008 0.00006 0.00001 -0.00001 -0.00001 -0.00000 -0.00005 0.00003 0.00002 -0.00005 0.00004 0.00003 -0.00007 0.00003 0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00019 0.00025 -0.00016 -0.00010 -0.00023 -0.00026 -0.00021 0.00010 0.00007 0.00012 0.00023 0.00027 0.00020 -0.00009 -0.00006 -0.00012 0.00010 0.00007 0.00009 0.00006 0.00006 0.00005 0.00002 0.00001 -0.00009 -0.00006 -0.00015 -0.00012 -0.00004 -0.00003 0.00002 0.00003 -0.00008 -0.00026 -0.00003 -0.00021 -0.00016 -0.00034 -0.00013 -0.00008 -0.00010 -0.00017 -0.00012 -0.00014 -0.00010 -0.00006 -0.00007 0.00014 0.00014 0.00011 0.00012 0.00008 0.00013 0.00007 0.00012 -0.00000 -0.00001 0.00000 -0.00000 -0.00009 -0.00014 -0.00009 -0.00014 -0.00042 -0.00038 -0.00040 -0.00041 -0.00038 -0.00040 0.00080 0.00079 0.00073 0.00099 0.00097 0.00092 0.00009 0.00006 -0.00010 -0.00013 -0.00000 -0.00003 -0.00008 0.00000 0.00004 0.00001 0.00005 0.00003 -0.00007 0.00003 -0.00003 -0.00009 0.00004 -0.00003 0.00004 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00005 0.00009 0.00001 0.00002 -0.00003 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00006 -0.00002 -0.00007 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00012 0.00005 0.00007 0.00006 0.00001 0.00006 -0.00002 -0.00004 -0.00008 0.00006 0.00001 -0.00001 -0.00001 -0.00000 -0.00005 0.00003 0.00002 -0.00005 0.00004 0.00003 -0.00007 0.00003 0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00019 0.00025 -0.00016 -0.00010 -0.00023 -0.00026 -0.00021 0.00010 0.00007 0.00012 0.00023 0.00027 0.00020 -0.00009 -0.00006 -0.00012 0.00010 0.00007 0.00009 0.00006 0.00006 0.00005 0.00002 0.00001 -0.00009 -0.00006 -0.00015 -0.00012 -0.00004 -0.00003 0.00002 0.00003 -0.00008 -0.00026 -0.00003 -0.00021 -0.00016 -0.00034 -0.00013 -0.00008 -0.00010 -0.00017 -0.00012 -0.00014 -0.00010 -0.00006 -0.00007 0.00014 0.00014 0.00011 0.00012 0.00008 0.00013 0.00007 0.00012 -0.00000 -0.00001 0.00000 -0.00000 -0.00009 -0.00014 -0.00009 -0.00014 -0.00042 -0.00038 -0.00040 -0.00041 -0.00038 -0.00040 0.00080 0.00079 0.00073 0.00099 0.00097 0.00092 0.00009 0.00006 -0.00010 -0.00013 2.57431 2.55670 2.55662 2.31609 2.32330 2.32312 2.31940 2.57079 2.78892 2.79045 2.77687 2.77325 2.69726 2.69572 2.86436 2.06243 2.06395 2.88848 2.05663 2.06503 2.61822 2.61957 2.62580 2.62274 2.83011 2.04401 2.04383 2.84007 2.52199 2.06080 2.06494 2.06597 2.06463 2.07101 2.06297 2.05077 2.05133 2.12468 2.12430 2.02982 2.15929 2.06833 2.05444 2.15824 2.05955 2.06382 2.16186 2.15203 1.96929 1.95846 1.93436 1.88418 1.92593 1.87446 1.88342 1.95530 1.89618 1.91290 1.88342 1.93444 1.87943 2.12381 1.99190 2.16080 2.11423 1.99370 2.16551 2.08356 2.09803 2.10119 2.09422 2.07887 2.10829 2.08909 2.08084 2.11054 2.03348 2.09693 2.15185 1.95960 1.93481 1.89242 1.89913 1.88287 1.89322 1.85326 1.85320 1.95987 1.87012 1.96084 1.95906 1.93600 1.92818 1.94330 1.86201 1.89505 1.89692 2.12153 2.11702 2.04462 2.53990 -0.59730 -0.70602 2.43997 -2.27408 1.84728 -0.21191 0.96648 -1.19534 3.02866 -2.05880 0.02027 2.06956 0.98384 3.06291 -1.17099 -0.70488 2.31723 2.48573 -0.77534 2.50717 -0.77806 -0.69251 2.30545 -0.13433 3.13855 3.00328 -0.00703 -0.23060 3.06924 2.91495 -0.06839 1.05556 -2.13071 -3.06112 0.03580 -1.01237 2.08455 -1.14828 0.97993 3.05635 3.04834 -1.10665 0.96978 0.99439 3.12259 -1.08417 -2.95889 0.11857 0.06034 3.13779 -2.90351 0.15973 0.08962 -3.13033 -0.04034 -3.11670 3.07057 -0.00579 -0.03110 -3.09298 3.14124 0.07936 -1.54075 2.65469 0.54567 1.56984 -0.51791 -2.62692 -1.13599 0.92511 3.03467 2.05182 -2.17026 -0.06070 0.05347 -3.08095 -3.13595 0.01282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.001851 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.964692e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 613 A 590 A 590 940 613 86 86 2103.9195745782 37 37 37 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 -0.0461559512 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.171101 0.000000 2.171011 2.177241 0.000000 6.121399 6.916983 6.041729 0.000000 5.599487 4.959828 6.303161 6.296912 0.000000 5.692153 6.247685 4.887720 2.164761 6.967938 0.000000 6.606120 5.816747 6.685835 5.643674 2.165747 6.196060 0.000000 6.337526 6.387835 6.386295 2.903620 4.001980 4.027652 2.900702 0.000000 5.387706 5.994159 4.997521 1.225620 6.007010 1.229336 5.326017 2.964088 0.000000 5.557302 4.926975 5.918524 5.377170 1.229417 5.966596 1.227344 2.947478 5.035352 0.000000 5.022332 5.058271 5.053677 2.916407 3.542023 3.541653 2.896545 1.360383 2.529783 2.520663 0.000000 7.068677 7.133684 7.453030 3.964188 3.680991 5.419518 2.827908 1.475873 4.283827 2.911100 2.478059 0.000000 7.361368 7.368809 7.067570 2.855711 5.332678 3.765916 3.831910 1.476625 2.974026 4.193322 2.478514 2.507998 0.000000 4.416185 4.745013 4.159321 2.319612 4.676697 2.313154 4.193016 2.460126 1.469476 3.745897 1.427307 3.745617 3.051852 0.000000 4.451133 4.147743 4.725216 4.238475 2.315073 4.662791 2.316294 2.452850 3.758436 1.467591 1.426529 3.007960 3.716561 2.377407 0.000000 2.376208 2.369412 2.367994 4.561834 4.149244 4.140006 4.535571 4.235299 3.688827 3.679940 2.875174 5.153516 5.180223 2.403122 2.398762 0.000000 3.209597 3.607598 2.788960 3.387698 4.932960 2.759815 4.852415 3.733913 2.396532 4.201207 2.481424 4.906333 4.399096 1.385505 2.756528 1.389519 0.000000 3.224878 2.786053 3.600760 4.899356 2.766405 4.923365 3.383739 3.730738 4.218122 2.396898 2.484468 4.351771 4.902713 2.763362 1.386196 1.387924 2.397752 0.000000 8.036611 8.388842 8.523890 4.023150 5.027600 5.870876 4.312175 2.483285 4.730232 4.386610 3.612289 1.515734 2.986144 4.607353 4.364948 6.288186 5.852466 5.638129 0.000000 8.484225 8.173656 8.081432 4.371997 5.627211 5.058380 3.723078 2.491952 4.413450 4.491349 3.539873 2.998836 1.528535 4.330716 4.459159 6.189900 5.584424 5.714101 3.529265 0.000000 1.362265 1.352962 1.352946 5.798256 5.118513 5.107863 5.797736 5.731823 4.884296 4.887763 4.372095 6.607756 6.650014 3.775405 3.775108 1.497580 2.503498 2.504424 7.726606 7.646800 0.000000 7.667058 8.403833 8.317169 3.434374 5.680588 5.527948 5.330833 3.065410 4.378813 5.119056 3.873180 2.567058 3.593669 4.501838 4.737039 6.219863 5.656843 5.807845 1.502914 4.565548 7.566708 0.000000 9.336218 9.579870 9.771863 5.119484 5.859037 6.929890 4.946757 3.521612 5.859305 5.258565 4.771406 2.471918 3.675633 5.811261 5.475730 7.525182 7.095005 6.802762 1.334582 3.739993 8.980192 2.498352 0.000000 7.735706 7.524479 8.012245 4.874839 3.631253 6.138672 2.382505 2.124825 5.084806 2.871543 3.110907 1.091391 2.853856 4.465845 3.405524 5.718167 5.585842 4.774624 2.153852 2.759479 7.158192 3.490571 2.569125 0.000000 6.470345 6.608805 7.132525 4.320854 2.960375 5.761843 2.809523 2.089200 4.578740 2.478150 2.541332 1.092193 3.413262 3.816344 2.639058 4.777292 4.765098 3.850268 2.116720 4.013275 6.144459 2.779450 3.148683 1.765616 0.000000 7.021213 6.992441 6.448190 2.654070 5.729135 2.928434 4.249472 2.095780 2.407172 4.541294 2.542880 3.417201 1.088318 2.643746 3.821882 4.822925 3.886195 4.798295 3.994126 2.131696 6.218611 4.389263 4.750608 3.784232 4.181410 0.000000 7.878781 8.134532 7.697936 2.572652 6.083696 3.906709 4.747515 2.111208 3.106735 5.023557 3.175439 2.825905 1.092760 3.569476 4.494341 5.850489 4.947743 5.659637 2.718456 2.172268 7.302967 3.062929 3.326951 3.332932 3.746534 1.761016 0.000000 3.292278 3.962387 2.519515 3.592952 5.997659 2.472573 5.900725 4.591514 2.546866 5.281176 3.444238 5.829171 5.050871 2.132526 3.837949 2.153994 1.081637 3.385112 6.644832 6.293003 2.721408 6.298531 7.888057 6.550927 5.738282 4.393644 5.485886 0.000000 3.348972 2.498847 3.946562 5.955771 2.476509 5.984476 3.603141 4.585521 5.299321 2.553543 3.446845 4.986572 5.811708 3.844450 2.134295 2.153809 3.385800 1.081538 6.320136 6.477282 2.727162 6.566992 7.424326 5.276916 4.357008 5.770220 6.601697 4.292684 0.000000 9.066456 8.798481 8.868786 4.921292 5.658142 5.929056 3.832107 2.826198 5.156068 4.648354 4.055490 2.766702 2.188460 5.034933 4.856926 6.831399 6.321449 6.199329 3.056281 1.090525 8.312158 4.309205 2.936323 2.318155 3.820156 3.058564 2.523840 7.095108 6.884131 0.000000 8.223883 7.647336 7.721005 4.923809 5.150199 5.307226 3.081368 2.732540 4.720723 3.999326 3.483073 3.283097 2.172480 4.348460 4.124085 5.871720 5.444903 5.307692 4.177865 1.092717 7.274953 5.277555 4.459606 2.850524 4.144100 2.498161 3.080549 6.215997 5.969810 1.775329 0.000000 9.224153 8.918938 8.637791 4.732847 6.686554 5.211489 4.736928 3.416672 4.776916 5.528144 4.392823 4.021471 2.142014 4.947989 5.405348 6.924068 6.183672 6.591163 4.336767 1.093258 8.345564 5.255890 4.404179 3.816528 5.058372 2.410980 2.499669 6.762319 7.395632 1.765390 1.773796 0.000000 7.267740 8.075167 7.728650 2.406274 5.966763 4.544446 5.479857 2.821876 3.451693 5.257970 3.510580 2.884447 3.129189 3.837138 4.604554 5.785276 5.019002 5.597649 2.150627 4.350579 7.123960 1.092559 3.198645 3.874325 3.218356 3.727906 2.495382 5.538877 6.479227 4.340014 5.099736 4.925354 0.000000 7.034097 7.886570 7.938112 3.754045 5.225785 5.770488 5.303128 3.358601 4.575904 4.858012 3.846390 2.790069 4.233327 4.472580 4.455265 5.828004 5.441604 5.375346 2.147625 5.268056 7.079974 1.095923 3.232841 3.770512 2.556912 4.948482 3.892442 6.115337 6.045804 5.053526 5.828630 6.064091 1.755652 0.000000 8.621014 9.454982 9.318286 4.157690 6.660165 6.306590 6.312134 4.081472 5.225016 6.151281 4.950464 3.500810 4.403780 5.512244 5.825281 7.270445 6.663999 6.885580 2.155154 5.260060 8.589562 1.091671 2.635421 4.296278 3.743079 5.214691 3.691893 7.237932 7.629253 4.884466 6.074154 5.832956 1.773520 1.777483 0.000000 9.756304 9.765774 10.088241 5.790332 5.774556 7.407372 4.634512 3.773270 6.380802 5.167005 5.043942 2.692176 3.849075 6.204729 5.619470 7.820301 7.477576 6.988068 2.115339 3.485496 9.286142 3.492241 1.085215 2.323561 3.432869 4.930512 3.724962 8.329049 7.533442 2.497632 4.067613 4.154449 4.122032 4.148241 3.718696 0.000000 10.107515 10.498132 10.605223 5.593490 6.844413 7.522916 6.027378 4.443285 6.480225 6.293890 5.676379 3.475535 4.472927 6.601325 6.445038 8.395096 7.893319 7.738722 2.112935 4.586942 9.833727 2.743187 1.085515 3.652621 4.063549 5.509495 3.909574 8.619523 8.380330 3.781633 5.404819 5.095284 3.478081 3.534752 2.422211 1.852321 0.000000 C13H14F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3325,.0473,1.5476;-4.5311,-1.2233,-.2017;-4.5917,.9428,-.4131;1.0907,2.7252,.6046;-.1293,-3.4463,.3302;-.3985,3.4236,-.8028;1.0164,-2.5886,-1.2952;1.7296,.0412,-.3003;.1372,2.5362,-.1419;.2267,-2.4937,-.3605;.3725,.0182,-.2091;2.5716,-.9465,.4024;2.431,.9715,-1.2074;-.4447,1.1885,-.2089;-.3848,-1.1856,-.098;-2.4903,-.0459,.0496;-1.8271,1.1634,-.1193;-1.7591,-1.2252,.0785;3.689,-.2904,1.1889;3.2407,.2325,-2.2726;-3.9758,-.0706,.2382;3.2751,.6655,2.2723;4.9607,-.6095,.94;2.9791,-1.6775,-.2981;1.94,-1.4805,1.1157;1.6906,1.5859,-1.7162;3.0718,1.6381,-.625;-2.3716,2.098,-.1223;-2.2532,-2.1835,.1636;4.0671,-.3353,-1.8436;2.6038,-.4484,-2.8425;3.6618,.9705,-2.9605;2.7738,1.5399,1.8506;2.5587,.1889,2.951;4.1352,1.0041,2.8531;5.2282,-1.2996,.1464;5.7721,-.1933,1.5289; 0.3972570 0.1732978 0.1423106 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= 590 RedAO= T EigKep= 2.33D-06 NBF= 590 NBsUse= 586 1.00D-06 EigRej= 5.81D-07 NBFU= 586 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= 610 610 610 610 610 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1268.68237603029 -1268.68237603 1 1.264144637799e+03 -7.181731735248e+03 2.545009927966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323857732 LenY= 11323481350 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11475 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.30D-14 1.00D-09 XBig12= 3.39D+02 1.00D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.30D-14 1.00D-09 XBig12= 1.04D+02 2.09D+00. 111 vectors produced by pass 2 Test12= 4.30D-14 1.00D-09 XBig12= 9.45D-01 1.24D-01. 111 vectors produced by pass 3 Test12= 4.30D-14 1.00D-09 XBig12= 4.23D-03 6.98D-03. 111 vectors produced by pass 4 Test12= 4.30D-14 1.00D-09 XBig12= 1.28D-05 3.49D-04. 101 vectors produced by pass 5 Test12= 4.30D-14 1.00D-09 XBig12= 2.34D-08 1.18D-05. 49 vectors produced by pass 6 Test12= 4.30D-14 1.00D-09 XBig12= 3.86D-11 6.12D-07. 3 vectors produced by pass 7 Test12= 4.30D-14 1.00D-09 XBig12= 6.34D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 708 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.139 -6.681 331.983 -15.183 -7.979 216.456 399.789 -6.212 341.336 -15.257 -18.442 239.988 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT37329.200S 2023-02-21T16:40:40.000 -24.72739 -24.72735 -24.72227 -19.18491 -19.18464 -19.18429 -19.18351 -14.57847 -14.57765 -14.36250 -10.44612 -10.28073 -10.26049 -10.25962 -10.22905 -10.22886 -10.22453 -10.21198 -10.20955 -10.18631 -10.15947 -10.15789 -10.15688 -1.33126 -1.26135 -1.26021 -1.24573 -1.23966 -1.08604 -1.08498 -0.98544 -0.91656 -0.85856 -0.83802 -0.81029 -0.77060 -0.74632 -0.73238 -0.72670 -0.69352 -0.68355 -0.65686 -0.62743 -0.61916 -0.61000 -0.60623 -0.60281 -0.57529 -0.57082 -0.55301 -0.55066 -0.54837 -0.54751 -0.53457 -0.52308 -0.50807 -0.49790 -0.49074 -0.48657 -0.47715 -0.46238 -0.45213 -0.45086 -0.44676 -0.43268 -0.42887 -0.42258 -0.41831 -0.41328 -0.40608 -0.39657 -0.38417 -0.37416 -0.37021 -0.35768 -0.35243 -0.35082 -0.34494 -0.34313 -0.34067 -0.33635 -0.32940 -0.31301 -0.29866 -0.26149 -0.23752 -0.11736 -0.11131 -0.04893 -0.04153 -0.00480 0.00480 0.01620 0.02534 0.02649 0.03274 0.03988 0.04060 0.04402 0.04994 0.05360 0.05854 0.06375 0.06482 0.07324 0.07824 0.08155 0.08439 0.08673 0.08908 0.09467 0.09876 0.10035 0.10297 0.10649 0.11271 0.11684 0.11817 0.12553 0.12641 0.13028 0.13393 0.13758 0.14054 0.14725 0.14939 0.15298 0.15990 0.16106 0.16500 0.16719 0.17087 0.17148 0.17313 0.17882 0.17931 0.18651 0.18791 0.18996 0.19188 0.19518 0.19802 0.19988 0.20160 0.20666 0.21094 0.21513 0.21546 0.22418 0.22566 0.22710 0.23267 0.23376 0.23579 0.23885 0.24064 0.24600 0.24641 0.25160 0.25611 0.25670 0.26125 0.26547 0.26950 0.27272 0.27671 0.28077 0.28410 0.29075 0.29482 0.29808 0.30182 0.30418 0.30977 0.31190 0.31417 0.32152 0.32479 0.32711 0.33287 0.33780 0.33919 0.34200 0.34732 0.34974 0.35208 0.35566 0.35833 0.36484 0.36917 0.37368 0.37553 0.37912 0.38323 0.38446 0.39114 0.39203 0.39723 0.40155 0.41066 0.41539 0.41740 0.42496 0.43031 0.43647 0.44329 0.44643 0.44931 0.45310 0.45973 0.46948 0.47308 0.47763 0.48101 0.48930 0.49516 0.49887 0.50849 0.51129 0.51891 0.52890 0.53667 0.55596 0.56794 0.58080 0.58400 0.58622 0.58881 0.60140 0.60492 0.60856 0.61889 0.62731 0.63155 0.64049 0.64174 0.65242 0.65883 0.66274 0.67251 0.67640 0.68025 0.68640 0.69155 0.69732 0.69880 0.70550 0.71550 0.71844 0.72490 0.72777 0.73241 0.74270 0.75127 0.75590 0.76160 0.76776 0.77466 0.78126 0.79104 0.79402 0.80442 0.82446 0.83740 0.83953 0.85548 0.86352 0.86991 0.88775 0.89397 0.89985 0.90980 0.91828 0.92990 0.93126 0.93871 0.94609 0.95545 0.96321 0.97835 0.98776 0.99125 1.00616 1.01340 1.02726 1.03231 1.04192 1.05383 1.06206 1.07211 1.07332 1.08711 1.08964 1.09934 1.11335 1.14417 1.14919 1.15286 1.17311 1.18097 1.18646 1.18817 1.20154 1.20642 1.21236 1.21575 1.23677 1.24314 1.25783 1.27524 1.28194 1.29703 1.30289 1.33239 1.34856 1.35172 1.36592 1.37311 1.39273 1.41028 1.41473 1.41869 1.42420 1.42798 1.43174 1.44186 1.44563 1.44862 1.46726 1.47470 1.48564 1.49083 1.49412 1.49978 1.50943 1.51661 1.51957 1.54077 1.54570 1.55125 1.55427 1.55916 1.56902 1.57740 1.58335 1.58615 1.60179 1.60584 1.61369 1.62991 1.63533 1.64609 1.65024 1.66165 1.67104 1.67944 1.68830 1.69902 1.69987 1.70909 1.71822 1.72721 1.73431 1.74564 1.75021 1.76012 1.76559 1.78185 1.78606 1.79541 1.79946 1.81440 1.81651 1.82504 1.83748 1.85551 1.85844 1.87757 1.89192 1.89931 1.90210 1.91371 1.93331 1.94610 1.95871 1.97599 1.99054 1.99795 2.01952 2.03378 2.04366 2.04951 2.06112 2.07387 2.07642 2.11024 2.11885 2.12327 2.13531 2.15061 2.16290 2.16684 2.18343 2.19431 2.20380 2.21613 2.22756 2.26155 2.26452 2.26893 2.30067 2.30309 2.31578 2.32024 2.36020 2.37057 2.38001 2.41257 2.43319 2.43880 2.44136 2.45240 2.46855 2.48446 2.50678 2.52249 2.53045 2.53843 2.55529 2.55970 2.57213 2.58436 2.60442 2.61381 2.62855 2.63550 2.64734 2.66239 2.67203 2.68020 2.69556 2.70253 2.72022 2.73027 2.73866 2.75577 2.76495 2.76640 2.77440 2.79238 2.79702 2.80822 2.81580 2.82760 2.83445 2.83762 2.85407 2.85942 2.86992 2.87462 2.88467 2.89064 2.89563 2.90986 2.91907 2.92883 2.95275 2.97863 2.98758 3.00201 3.01479 3.02470 3.04846 3.05407 3.08105 3.09802 3.12476 3.14131 3.16297 3.18788 3.23148 3.24439 3.26369 3.29121 3.29902 3.31930 3.33479 3.35368 3.38639 3.39168 3.43557 3.45344 3.53762 3.53894 3.55650 3.55829 3.60075 3.61218 3.68881 3.70442 3.70672 3.72747 3.73857 3.74616 3.75312 3.75740 3.76327 3.77075 3.77111 3.77939 3.79885 3.80331 3.82572 3.83412 3.84217 3.87708 3.88339 3.90525 3.91383 3.91648 3.92847 3.95052 3.95906 4.08912 4.11394 4.12264 4.14444 4.15921 4.19383 4.23296 4.27318 4.35236 4.52029 4.52121 4.65112 4.71847 4.73139 4.80633 4.84768 4.90152 4.92420 5.04523 5.05939 5.06989 5.08523 5.08754 5.10629 5.10908 5.20457 5.21614 5.67914 5.71064 6.23084 6.23676 6.32276 6.34142 6.36347 6.38002 6.38618 6.40106 6.46474 6.72217 6.72884 23.48146 23.60020 23.75232 23.86468 23.87858 23.92328 23.93592 23.97051 23.99593 24.02687 24.05493 24.13763 24.26990 35.36671 35.39710 35.62098 49.87317 49.87954 49.96897 49.97221 66.74607 66.75482 66.80810 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 F F F O O O O N N N 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 -0.085718 -0.125473 -0.122753 -0.010372 -0.032543 -0.041911 -0.036759 0.568961 -0.195075 -0.145082 0.093753 -0.598470 -0.269419 0.111190 -0.003165 -0.955255 -0.293336 -0.378624 0.304155 -0.568542 1.350508 -0.627573 -0.518399 0.198224 0.231165 0.216970 0.195319 0.212438 0.209578 0.158488 0.166869 0.170315 0.174741 0.173105 0.162766 0.154658 0.155266 -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 F F F O O O O N N N C C C C C C C C C C C C C -0.085718 -0.125473 -0.122753 -0.010372 -0.032543 -0.041911 -0.036759 0.568961 -0.195075 -0.145082 0.093753 -0.169082 0.142871 0.111190 -0.003165 -0.955255 -0.080898 -0.169046 0.304155 -0.072870 1.350508 -0.116961 -0.208475 0.00000 1.11829285e+00 1.22009328e-01 -3.09726968e-02 3.83139148e+02 -6.68051403e+00 3.31982994e+02 -1.51833429e+01 -7.97926425e+00 2.16456425e+02 -7.5938 -0.0010 -0.0008 0.0006 4.8596 10.1555 24.9338 29.8389 43.2792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6852 29.4739 43.1972 60.7922 69.1852 82.4472 91.0403 96.5902 113.0129 125.5262 157.7440 165.0744 174.1501 181.5157 186.9383 207.1694 223.6150 247.0018 280.7475 299.1402 312.8203 322.4742 366.6812 386.9906 391.2147 426.6688 441.6452 447.4366 457.2283 466.5325 518.4935 528.2922 562.4673 592.3119 619.7309 658.1326 663.4966 707.0349 722.7222 752.7832 755.7654 767.6139 790.1104 800.6027 828.1002 844.2851 886.0051 924.2277 932.7515 936.3148 937.2867 959.8303 981.8567 995.1537 1015.0911 1043.6183 1055.5534 1066.1746 1091.2901 1095.8515 1123.1502 1132.6830 1156.7494 1178.4745 1260.6910 1275.4216 1300.7030 1304.1494 1305.3382 1332.3629 1356.8405 1368.1540 1396.9212 1399.7120 1405.5898 1412.5294 1438.9003 1440.1109 1442.0585 1460.3285 1470.6841 1475.5387 1478.7727 1489.4025 1494.6474 1498.7389 1509.5938 1552.1618 1578.6136 1652.9388 1700.8002 3022.0050 3037.9149 3051.9199 3055.4390 3084.9568 3100.5733 3103.0943 3112.5644 3113.8282 3124.6069 3132.0906 3208.6037 3220.0211 3222.8510 5.6356 16.0990 3.3723 7.4167 5.4981 5.3892 7.8341 3.4856 4.9465 6.1571 1.2809 1.9085 4.5487 5.8128 5.7313 5.6731 4.6548 2.3687 7.4473 2.2741 9.6271 5.5610 5.1719 7.0243 4.7949 5.0305 4.0397 3.0885 5.1719 2.7458 4.2234 4.4761 11.3094 4.2429 5.6119 5.1144 4.5730 2.0181 9.5274 2.7655 8.6424 4.7782 5.6564 6.3686 1.3542 3.1998 5.0961 3.5431 3.9764 1.6619 1.6424 1.4354 1.4573 2.0442 2.0957 9.9831 1.5690 1.8223 2.3561 7.4663 7.8280 2.2852 2.8343 2.0514 1.8254 1.9328 3.6933 8.4948 2.0727 1.2276 5.4325 5.7189 1.6510 1.2155 1.2826 1.2571 1.4399 1.4763 2.8781 1.0474 1.0606 1.0672 1.0701 2.7499 1.2507 1.3010 8.2509 5.3800 8.1723 5.7987 5.1907 1.0426 1.0365 1.0585 1.0646 1.0922 1.1068 1.1017 1.1000 1.1024 1.0608 1.1024 1.1164 1.0932 1.0929 0.0020 0.0082 0.0037 0.0161 0.0155 0.0216 0.0383 0.0192 0.0372 0.0572 0.0188 0.0306 0.0813 0.1128 0.1180 0.1435 0.1371 0.0851 0.3458 0.1199 0.5551 0.3407 0.4097 0.6198 0.4324 0.5396 0.4642 0.3643 0.6370 0.3521 0.6690 0.7360 2.1081 0.8770 1.2699 1.3052 1.1861 0.5944 2.9320 0.9233 2.9084 1.6588 2.0805 2.4051 0.5471 1.3439 2.3570 1.7832 2.0383 0.8584 0.8501 0.7791 0.8277 1.1928 1.2723 6.4062 1.0300 1.2205 1.6532 5.2827 5.8180 1.7274 2.2345 1.6785 1.7094 1.8525 3.6815 8.5126 2.0808 1.2840 5.8926 6.3071 1.8982 1.4031 1.4930 1.4778 1.7565 1.8039 3.5263 1.3161 1.3516 1.3689 1.3787 3.5941 1.6463 1.7217 11.0782 7.6367 11.9990 9.3345 8.8467 5.6100 5.6362 5.8085 5.8557 6.1244 6.2688 6.2502 6.2789 6.2977 6.1022 6.3718 6.7717 6.6784 6.6884 0.6431 0.0536 0.6949 6.1307 4.7880 2.0034 7.9146 3.1549 5.2183 1.8575 0.7294 8.4752 2.7282 3.1573 3.6737 1.6001 1.4268 1.5502 1.3798 3.2599 2.5146 1.3244 4.5414 19.5893 1.9636 8.5293 45.8833 15.5469 9.8570 14.8814 12.2991 2.2763 0.9224 3.0149 27.9960 15.1976 46.9614 25.2782 47.7429 6.9445 76.8333 2.3633 47.2643 50.6194 28.4767 5.3528 46.5782 7.0365 111.5694 96.5630 41.6054 5.0001 0.5770 25.8130 42.1318 454.4705 4.5515 10.6055 102.7473 289.2354 258.6234 43.1830 63.2855 15.1861 334.2364 53.8873 630.6414 1134.5897 400.8454 56.2696 2.5207 343.1767 43.4971 4.5638 9.2416 30.9836 76.0683 156.3840 52.6705 4.7457 9.6215 63.8598 10.3844 39.7539 86.9940 113.8069 825.8999 756.4188 170.9616 472.4221 53.3263 30.6930 27.3657 68.5319 16.2774 27.2508 22.9502 47.1018 2.8283 19.1135 11.3995 50.8892 18.1029 13.6220 14.6954 -0.10 0.04 -0.12 0.00 -0.03 -0.08 0.00 -0.03 -0.17 -0.02 -0.03 0.12 0.03 0.03 0.14 -0.01 0.03 0.15 -0.02 -0.02 0.08 -0.01 0.03 0.05 -0.01 0.00 0.11 0.00 0.00 0.10 -0.01 0.01 0.06 0.01 0.02 0.01 -0.05 0.01 0.01 -0.01 0.00 0.06 -0.01 0.01 0.06 -0.02 -0.00 -0.01 -0.02 -0.00 0.02 -0.01 0.00 0.02 0.11 -0.01 -0.10 -0.13 0.00 -0.05 -0.03 -0.01 -0.09 0.25 0.08 -0.13 0.07 -0.12 -0.16 -0.06 -0.01 -0.00 0.05 0.06 0.07 -0.06 0.04 0.06 0.00 -0.00 -0.03 -0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.12 -0.03 -0.10 -0.18 0.02 -0.01 -0.15 -0.01 -0.06 0.37 0.14 -0.15 0.20 0.21 -0.10 0.31 -0.02 -0.15 -0.03 -0.18 -0.15 0.14 -0.15 -0.24 0.01 0.53 -0.02 0.03 -0.18 0.49 -0.01 -0.26 -0.38 -0.02 -0.02 0.07 -0.00 -0.04 -0.16 -0.00 0.00 0.06 0.02 0.04 -0.10 0.00 -0.00 -0.01 -0.01 -0.01 0.05 0.01 -0.00 -0.11 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.01 0.04 0.03 -0.00 -0.01 0.02 0.01 -0.01 -0.05 0.01 -0.03 0.01 0.00 -0.02 0.03 0.01 -0.02 -0.03 -0.02 -0.03 0.01 0.03 0.08 0.02 0.01 0.00 0.03 -0.06 -0.09 0.05 -0.01 0.01 0.02 0.02 0.01 -0.05 -0.00 -0.05 -0.06 0.01 0.05 0.04 -0.01 0.02 0.06 -0.01 -0.02 0.05 0.02 -0.03 -0.04 0.03 0.07 0.01 0.04 0.09 -0.01 0.03 0.11 0.05 -0.10 -0.10 0.09 -0.04 -0.15 0.03 -0.08 -0.08 0.07 0.02 0.05 -0.01 -0.03 0.00 0.05 -0.03 0.02 -0.04 0.00 0.02 -0.04 0.03 0.03 -0.04 0.06 -0.04 0.01 -0.02 -0.01 0.09 0.01 0.00 0.09 -0.02 -0.06 0.06 0.00 -0.03 -0.05 0.03 -0.02 0.04 -0.01 -0.03 0.06 0.01 -0.02 0.01 0.04 -0.01 -0.05 -0.03 -0.01 -0.05 0.02 -0.01 0.02 0.00 -0.02 0.03 0.01 0.00 0.01 0.02 -0.00 0.02 -0.00 -0.00 0.02 -0.01 0.04 -0.02 -0.04 0.02 -0.07 0.00 0.02 -0.03 -0.11 -0.14 0.10 0.02 0.26 -0.12 0.08 0.03 -0.07 0.06 -0.06 -0.07 -0.05 -0.02 -0.03 -0.03 -0.00 -0.06 0.03 0.00 0.02 -0.01 0.00 0.02 -0.01 0.04 -0.10 -0.03 -0.00 -0.06 -0.08 0.03 -0.08 -0.37 -0.23 0.23 0.08 -0.37 0.14 -0.13 0.01 0.04 0.09 0.38 -0.20 -0.01 0.32 -0.12 -0.00 -0.01 -0.02 0.04 -0.02 -0.01 0.01 -0.03 -0.03 0.20 0.01 -0.26 0.11 0.04 -0.02 -0.27 0.12 0.29 -0.01 0.08 -0.09 0.01 0.00 0.03 -0.03 0.05 0.01 0.04 0.05 -0.04 0.01 0.04 0.01 -0.03 -0.00 0.08 0.05 -0.12 -0.06 0.01 0.04 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.02 0.01 -0.01 -0.03 -0.01 0.08 -0.10 -0.27 -0.07 0.01 -0.01 -0.01 -0.03 0.02 0.05 -0.04 -0.03 0.09 -0.04 -0.04 0.12 -0.07 0.04 0.08 0.08 -0.06 -0.04 0.15 -0.16 -0.14 -0.01 0.00 0.03 0.03 0.00 -0.03 -0.14 -0.34 -0.08 -0.21 -0.23 0.00 -0.05 -0.36 -0.14 -0.03 0.01 0.03 -0.02 0.04 0.07 -0.02 0.04 0.04 -0.04 -0.05 0.11 -0.03 -0.03 0.08 0.02 -0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.02 -0.00 -0.07 0.17 0.09 0.27 -0.10 0.06 0.09 -0.14 -0.08 -0.05 -0.00 -0.01 -0.09 -0.03 0.02 -0.01 0.01 0.01 0.07 0.00 0.02 -0.05 -0.01 -0.04 -0.12 0.01 0.07 0.01 -0.01 0.02 -0.05 -0.00 0.02 -0.01 -0.00 0.01 -0.03 -0.01 0.00 -0.05 0.01 0.01 -0.00 -0.03 -0.09 -0.05 0.21 0.18 0.08 -0.00 -0.00 -0.01 -0.07 -0.11 -0.05 -0.03 -0.15 0.04 0.00 -0.00 -0.15 -0.01 -0.07 -0.15 0.00 0.01 -0.06 -0.12 0.13 0.09 -0.02 0.00 -0.06 0.02 0.01 0.03 0.23 0.28 0.16 0.35 0.11 0.01 0.18 0.24 0.13 -0.03 -0.09 -0.05 -0.12 -0.12 -0.10 -0.10 -0.15 0.01 -0.00 -0.15 0.04 -0.05 -0.21 0.11 -0.04 -0.03 -0.01 0.03 -0.03 -0.01 -0.01 -0.03 -0.01 -0.08 0.08 0.04 0.24 0.08 0.09 0.10 -0.03 -0.21 -0.11 0.10 -0.16 -0.00 0.04 0.08 -0.00 0.03 -0.05 0.05 0.07 -0.02 -0.01 0.04 0.04 -0.04 -0.02 0.05 0.03 -0.01 0.06 -0.01 0.03 0.02 0.00 0.04 0.02 -0.00 0.01 0.03 -0.01 0.02 0.02 0.01 0.02 0.02 -0.01 -0.08 0.04 -0.16 -0.07 -0.04 -0.00 -0.02 0.00 0.02 -0.17 0.13 -0.01 -0.03 -0.06 -0.08 -0.03 0.03 -0.05 -0.01 0.05 0.07 0.10 0.14 0.16 -0.12 0.03 -0.02 0.02 -0.00 0.02 0.01 0.02 -0.21 -0.22 -0.14 -0.30 0.05 -0.03 -0.10 -0.10 -0.04 -0.18 -0.24 0.23 0.20 -0.31 0.22 0.06 -0.06 0.01 -0.05 0.03 -0.13 0.01 -0.05 -0.09 0.28 0.03 0.04 -0.09 0.02 0.09 -0.10 0.02 0.09 -0.08 -0.11 0.16 0.07 0.06 0.13 0.06 0.07 0.11 0.08 -0.09 0.06 -0.01 0.02 0.02 -0.01 -0.02 0.05 0.04 -0.01 0.02 -0.01 -0.00 -0.10 -0.04 0.03 0.06 0.04 -0.01 0.01 -0.01 -0.01 -0.14 -0.01 -0.00 -0.16 -0.02 -0.01 -0.26 -0.02 -0.01 -0.22 -0.02 -0.01 -0.23 -0.03 0.02 0.05 -0.15 -0.06 -0.09 0.01 0.01 -0.03 0.00 0.02 0.06 -0.03 0.03 0.01 -0.04 -0.00 0.09 -0.06 0.07 0.06 0.08 0.13 0.11 0.16 -0.13 0.01 -0.01 -0.00 -0.19 -0.02 -0.01 -0.21 -0.23 -0.25 -0.18 -0.30 0.10 -0.11 -0.05 -0.08 -0.06 0.09 0.07 0.07 -0.06 0.06 0.03 0.01 -0.05 0.10 -0.05 0.04 -0.00 -0.02 0.03 -0.00 -0.04 0.01 -0.01 0.01 0.02 -0.02 0.05 0.02 -0.02 0.01 -0.05 0.11 0.12 0.01 0.05 0.12 -0.03 0.01 -0.06 -0.00 -0.09 -0.00 -0.02 -0.06 0.05 -0.03 0.06 0.02 -0.01 -0.02 -0.00 -0.02 -0.00 0.02 0.01 -0.06 -0.05 -0.02 -0.10 0.01 -0.02 0.06 0.00 -0.01 -0.00 0.01 -0.01 0.05 0.02 -0.00 0.08 0.01 -0.02 0.02 -0.05 0.05 0.01 -0.07 -0.03 -0.11 0.01 0.01 0.01 -0.15 0.12 -0.09 -0.03 0.02 0.16 0.08 0.04 -0.05 0.02 -0.03 -0.08 -0.08 -0.05 -0.08 -0.04 -0.00 -0.13 0.02 -0.00 0.11 0.00 -0.02 -0.00 -0.04 -0.00 -0.11 -0.07 -0.06 -0.07 -0.11 -0.04 -0.14 0.16 0.23 -0.22 -0.44 0.28 -0.29 -0.23 -0.07 0.15 0.04 -0.01 0.21 -0.09 0.03 0.23 0.01 0.08 0.00 -0.15 0.10 0.00 0.06 0.11 0.01 -0.03 -0.05 0.02 0.19 -0.04 -0.00 -0.05 -0.07 0.02 -0.06 0.03 -0.15 -0.02 -0.06 0.04 -0.03 -0.06 0.02 0.04 -0.02 -0.06 -0.02 -0.05 0.03 -0.01 -0.02 0.09 -0.02 -0.06 0.04 -0.02 -0.06 0.02 -0.03 -0.05 -0.02 -0.03 -0.06 -0.02 -0.02 -0.07 0.01 -0.03 -0.07 -0.05 0.02 0.06 -0.01 0.14 -0.07 0.16 -0.03 0.04 -0.00 0.07 0.11 -0.04 0.02 0.14 -0.11 -0.03 -0.07 0.13 -0.00 0.03 0.14 -0.04 -0.17 -0.06 -0.13 0.04 0.04 -0.02 -0.06 0.02 -0.03 -0.08 -0.08 0.18 0.07 0.27 0.26 -0.19 0.18 0.10 -0.08 0.13 -0.09 0.02 -0.04 0.22 0.09 0.11 0.12 0.26 -0.19 -0.00 0.10 -0.08 0.04 0.23 -0.21 -0.01 -0.10 0.01 0.12 -0.13 0.02 -0.17 -0.14 0.01 0.10 -0.09 0.07 -0.07 0.07 0.01 0.21 0.08 0.04 -0.13 0.02 -0.06 -0.02 -0.01 -0.02 0.10 0.01 0.03 -0.08 0.05 -0.02 -0.03 0.04 -0.02 -0.06 0.01 0.05 0.01 -0.07 -0.05 0.00 0.06 -0.01 -0.04 0.06 -0.02 -0.02 0.09 -0.02 -0.01 0.09 -0.02 -0.03 0.09 -0.02 -0.03 0.05 -0.02 0.17 -0.14 0.12 -0.02 -0.04 -0.00 0.02 0.08 -0.02 -0.04 0.10 -0.10 -0.09 -0.06 0.11 -0.08 0.08 0.09 0.01 -0.17 -0.18 -0.08 0.03 -0.06 0.01 0.10 -0.02 -0.04 0.09 -0.01 0.19 0.00 0.26 0.29 -0.29 0.16 0.15 -0.20 0.05 -0.04 0.05 -0.02 0.09 0.08 0.05 0.06 0.13 -0.11 -0.06 0.08 -0.09 -0.01 0.16 -0.18 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 -0.03 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.04 0.01 -0.00 0.02 0.03 -0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 0.02 0.01 0.01 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.03 -0.01 -0.00 0.01 0.02 -0.01 0.00 0.01 -0.02 0.03 -0.01 0.00 -0.00 0.03 -0.06 0.06 0.02 0.04 -0.05 0.01 0.03 -0.04 0.03 -0.02 -0.02 -0.04 -0.05 -0.05 -0.05 0.05 -0.04 -0.01 -0.00 -0.05 -0.00 -0.00 0.02 0.08 0.10 0.05 0.06 -0.13 0.11 -0.08 -0.04 -0.05 0.49 0.21 0.06 -0.36 0.09 -0.25 -0.02 -0.48 0.38 0.02 0.11 -0.11 0.02 0.01 -0.03 -0.01 -0.01 0.00 0.03 -0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.02 -0.02 -0.03 -0.02 0.00 -0.02 0.01 0.01 -0.09 -0.04 -0.05 0.01 -0.04 0.01 -0.00 -0.00 -0.02 -0.03 -0.02 -0.01 0.01 -0.01 -0.02 -0.02 -0.04 0.05 0.10 0.00 0.11 0.02 -0.01 -0.04 0.01 -0.01 0.02 0.02 0.00 0.02 0.02 -0.01 -0.04 0.01 0.00 0.06 -0.02 -0.00 0.01 -0.01 0.06 -0.00 0.02 0.00 0.01 -0.02 0.05 -0.03 -0.01 0.08 -0.06 -0.03 -0.08 0.08 -0.04 -0.00 0.06 0.17 0.16 0.20 0.18 -0.15 0.19 0.02 -0.01 -0.07 0.01 0.01 0.10 -0.20 -0.28 -0.09 -0.15 0.38 -0.23 0.24 0.12 0.22 0.21 0.15 -0.10 -0.20 0.18 -0.14 -0.04 -0.10 0.09 -0.01 0.08 -0.06 -0.01 0.15 -0.11 -0.07 0.00 0.01 -0.03 -0.01 0.01 -0.04 -0.01 0.01 0.10 0.06 -0.09 0.01 0.08 0.08 0.01 -0.07 -0.06 0.10 -0.12 0.04 -0.00 -0.00 -0.01 0.03 -0.00 0.01 0.02 -0.01 -0.04 -0.02 0.00 -0.03 -0.03 -0.00 0.03 0.04 0.01 0.04 -0.01 0.00 0.14 -0.03 0.00 -0.19 -0.03 0.00 0.03 -0.00 0.02 0.26 -0.04 -0.01 -0.25 -0.02 -0.00 0.01 0.02 0.04 0.01 -0.04 -0.01 0.02 0.03 0.01 0.02 -0.02 0.02 -0.05 -0.03 -0.03 0.06 -0.05 0.03 0.04 0.08 0.07 0.06 0.07 -0.05 0.08 0.02 0.04 0.46 -0.05 -0.02 -0.43 -0.08 -0.13 -0.01 -0.02 0.19 -0.13 0.18 0.07 0.13 0.21 0.11 0.01 -0.11 0.10 -0.07 0.03 -0.15 0.11 -0.05 0.03 -0.07 -0.00 0.03 -0.09 0.20 -0.01 -0.02 0.03 -0.02 -0.01 -0.07 -0.03 -0.01 0.03 0.19 -0.03 -0.10 -0.02 0.01 -0.08 -0.07 -0.04 -0.19 -0.07 -0.09 0.04 -0.03 0.12 0.00 0.04 0.04 -0.08 -0.04 -0.00 0.04 -0.02 0.16 0.11 -0.07 -0.02 -0.05 -0.01 0.08 0.06 0.01 0.16 -0.00 -0.00 0.05 0.01 0.02 -0.14 0.04 0.02 0.02 -0.01 0.01 -0.12 0.08 -0.02 -0.01 -0.09 0.01 0.04 0.03 0.00 -0.07 -0.04 0.02 -0.09 0.11 0.06 0.06 0.12 0.03 -0.12 0.17 -0.18 -0.05 -0.12 -0.06 0.10 -0.05 0.04 0.02 0.05 0.02 0.01 -0.04 0.02 -0.24 0.09 0.23 -0.03 -0.06 -0.18 0.23 -0.35 0.00 -0.13 -0.02 -0.02 -0.18 -0.09 0.05 -0.13 -0.10 0.08 -0.03 0.20 0.06 0.09 0.05 0.15 0.08 0.00 -0.00 -0.00 -0.08 -0.00 0.01 -0.10 -0.01 0.01 0.22 -0.18 -0.19 0.04 -0.05 -0.02 0.12 -0.04 -0.00 -0.08 0.06 -0.05 -0.02 -0.00 0.02 0.10 -0.09 -0.05 -0.02 -0.01 0.00 -0.02 -0.04 0.05 0.04 0.07 0.05 -0.11 0.08 0.03 -0.01 -0.04 0.01 -0.03 -0.03 0.06 -0.05 -0.00 -0.05 -0.02 -0.01 -0.06 -0.04 -0.01 0.01 0.05 0.07 0.07 -0.10 0.23 -0.06 -0.05 -0.00 -0.02 0.12 0.06 0.11 0.03 -0.03 0.11 0.07 0.08 0.05 0.05 0.04 0.04 -0.15 0.05 0.07 -0.13 0.09 0.04 -0.00 0.00 -0.11 -0.05 -0.01 0.01 -0.10 0.17 -0.13 -0.09 0.31 -0.17 -0.10 0.34 0.06 -0.00 0.02 0.18 0.25 0.01 0.21 0.18 0.12 -0.01 0.01 -0.04 0.12 0.04 -0.09 0.15 0.05 0.00 -0.01 -0.04 -0.00 -0.00 -0.09 -0.01 0.00 0.10 -0.02 -0.05 0.11 -0.02 -0.04 0.07 0.00 -0.00 0.18 0.21 0.14 -0.03 -0.06 0.05 0.05 -0.00 0.01 0.08 0.07 0.06 -0.02 0.00 0.10 -0.04 -0.13 -0.05 -0.01 -0.03 0.12 0.00 0.02 0.06 -0.02 0.01 0.10 -0.03 0.01 -0.06 -0.01 0.01 -0.02 -0.03 0.00 0.01 -0.06 -0.09 -0.10 -0.03 0.01 0.07 -0.03 0.00 -0.04 -0.20 -0.02 -0.22 -0.05 -0.01 -0.10 -0.05 -0.09 -0.10 0.01 -0.16 -0.04 0.02 0.02 0.14 0.01 -0.08 0.15 -0.01 0.01 -0.07 -0.03 -0.00 -0.00 -0.10 -0.11 0.03 -0.08 0.13 -0.03 0.05 0.05 0.17 -0.23 -0.11 -0.35 -0.22 -0.00 -0.23 -0.27 0.10 -0.18 -0.02 -0.04 -0.06 -0.07 0.10 -0.15 0.14 -0.00 -0.01 0.12 -0.01 -0.02 0.17 0.01 -0.03 0.06 0.01 -0.04 0.00 -0.04 0.00 0.03 0.01 -0.01 0.00 -0.06 -0.00 -0.09 0.03 0.02 0.03 0.01 -0.00 0.01 -0.04 -0.00 -0.06 0.00 0.01 -0.18 0.03 0.08 -0.15 0.05 0.01 -0.01 0.02 0.02 0.01 -0.04 0.00 0.07 -0.02 0.00 0.01 0.01 0.03 0.03 -0.04 0.01 -0.15 0.00 0.02 -0.09 0.08 0.06 0.12 -0.01 -0.01 -0.03 0.04 0.04 -0.20 -0.05 -0.13 -0.21 -0.05 0.13 -0.23 0.12 0.10 -0.22 -0.06 -0.04 -0.23 0.15 -0.02 -0.03 -0.01 0.04 -0.00 -0.02 0.01 0.04 0.28 0.09 0.01 -0.11 0.18 -0.26 0.07 -0.06 0.03 0.08 0.06 -0.03 0.10 0.07 0.03 -0.04 -0.01 -0.33 -0.08 -0.15 -0.10 -0.08 -0.24 0.11 0.00 -0.02 -0.03 0.00 -0.02 -0.02 -0.01 -0.02 -0.01 0.07 0.03 -0.00 -0.02 -0.02 -0.03 -0.05 -0.01 -0.03 0.06 0.02 -0.01 -0.03 -0.09 -0.01 0.01 0.04 -0.01 0.01 0.03 -0.01 0.00 0.04 -0.02 0.03 0.01 -0.03 -0.04 -0.12 0.00 0.00 0.10 -0.00 0.00 0.09 -0.00 -0.01 -0.05 -0.00 -0.00 0.03 -0.00 -0.01 0.02 -0.02 0.02 0.01 0.09 -0.01 -0.07 0.01 -0.01 -0.04 0.03 -0.01 0.06 -0.03 -0.02 -0.01 -0.02 -0.03 0.08 -0.05 0.09 0.03 -0.06 -0.11 -0.17 -0.10 0.02 -0.13 -0.01 -0.01 0.03 -0.01 -0.01 0.01 -0.19 -0.33 0.04 0.09 0.30 -0.44 0.50 0.06 0.26 0.07 0.04 0.11 0.02 -0.01 0.04 0.06 -0.08 0.07 -0.07 -0.01 -0.02 -0.01 -0.07 -0.00 -0.09 0.09 0.01 0.31 0.03 -0.04 -0.20 0.04 0.07 -0.09 0.06 0.05 0.13 -0.08 -0.01 -0.12 -0.05 0.02 0.09 0.03 0.03 -0.01 -0.20 -0.04 -0.01 -0.02 -0.02 0.02 -0.05 -0.02 -0.01 -0.10 -0.02 0.01 -0.11 0.10 -0.12 -0.12 -0.02 0.07 -0.04 -0.08 -0.07 -0.06 -0.05 0.01 0.14 0.02 0.07 0.07 -0.06 -0.07 0.06 -0.04 -0.00 -0.04 0.07 -0.01 0.11 -0.08 0.01 0.14 0.03 0.06 0.02 0.04 0.00 0.01 0.01 0.05 -0.15 0.17 -0.02 -0.07 0.11 -0.23 -0.23 -0.01 -0.23 -0.01 -0.03 0.13 0.10 -0.08 -0.13 0.09 -0.03 0.09 0.22 -0.13 0.12 0.04 -0.15 -0.15 0.25 -0.01 0.13 0.05 0.01 0.03 0.10 0.07 0.09 -0.02 0.02 -0.01 -0.00 0.02 0.01 0.08 -0.06 -0.00 0.01 0.01 0.10 -0.00 -0.00 0.04 0.02 0.01 -0.01 -0.06 -0.02 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.05 0.05 0.06 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 -0.04 -0.01 0.01 0.04 0.04 -0.06 -0.12 0.03 -0.00 -0.03 0.00 -0.03 -0.03 -0.01 -0.04 0.01 0.02 0.01 -0.02 0.02 -0.01 -0.02 0.00 -0.04 0.06 0.02 -0.06 -0.06 -0.06 0.13 0.03 0.02 0.02 -0.01 -0.04 -0.03 0.08 0.01 0.04 0.01 0.08 -0.12 0.10 -0.02 -0.05 -0.15 -0.08 -0.10 -0.18 0.14 -0.05 -0.02 0.02 -0.00 -0.04 0.01 -0.07 -0.35 -0.38 0.27 -0.12 0.21 -0.14 0.38 -0.11 0.35 -0.05 -0.05 0.00 -0.00 -0.11 -0.07 -0.04 -0.02 0.01 0.14 0.03 0.05 0.02 -0.01 0.13 -0.15 -0.02 0.00 -0.16 0.01 0.04 -0.11 -0.02 0.03 0.08 0.30 0.02 0.12 -0.24 -0.05 0.14 0.27 0.02 0.06 -0.27 -0.05 -0.01 0.01 0.03 0.10 0.23 0.01 0.09 -0.21 -0.03 0.00 -0.00 0.03 -0.00 0.00 0.01 -0.11 0.01 -0.03 0.05 0.09 -0.02 0.05 -0.09 0.01 0.01 -0.01 -0.02 0.03 0.01 -0.13 0.04 -0.03 0.07 0.00 -0.00 -0.00 -0.03 -0.02 0.05 -0.08 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.01 -0.01 0.02 0.02 -0.18 -0.13 -0.10 -0.18 0.13 -0.09 -0.02 -0.01 -0.24 0.02 -0.02 0.15 -0.19 -0.17 0.14 -0.03 0.13 -0.12 0.20 -0.02 0.19 0.02 0.00 0.00 -0.03 -0.01 -0.02 -0.01 -0.03 0.03 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.04 -0.09 0.02 -0.09 -0.04 0.07 0.20 -0.02 -0.03 -0.02 0.03 0.00 -0.07 0.17 0.03 0.05 0.14 -0.00 0.01 0.07 0.01 -0.01 -0.19 0.02 -0.00 0.09 -0.04 -0.03 0.11 -0.02 -0.02 -0.01 0.03 0.03 -0.15 0.10 -0.16 -0.14 -0.02 0.01 0.04 -0.06 -0.05 0.05 -0.06 0.00 -0.04 0.01 0.00 -0.02 -0.05 -0.03 -0.03 -0.07 0.05 -0.08 0.06 -0.01 0.09 -0.06 0.02 -0.07 0.03 0.04 -0.01 -0.01 0.08 0.05 0.04 0.04 -0.17 0.13 0.03 -0.13 0.12 -0.29 -0.32 -0.04 -0.28 0.02 -0.07 -0.02 -0.03 -0.07 -0.02 -0.04 -0.12 0.01 0.10 -0.08 0.12 0.12 -0.25 -0.02 0.26 0.12 0.08 -0.03 -0.10 0.00 0.07 0.00 0.03 0.01 -0.01 0.16 0.04 0.08 0.04 0.18 0.01 0.11 0.00 0.00 0.02 0.00 -0.04 0.02 -0.02 -0.04 -0.07 -0.03 -0.03 0.07 -0.17 -0.01 0.06 0.22 -0.02 -0.05 0.09 0.06 -0.08 -0.09 -0.10 -0.05 0.10 -0.07 -0.04 -0.06 0.07 -0.08 -0.02 -0.07 0.02 -0.01 -0.07 0.06 -0.04 0.08 -0.07 0.05 -0.08 -0.08 -0.05 0.07 -0.02 -0.01 0.03 -0.03 0.03 0.22 -0.09 -0.04 -0.06 0.02 0.05 -0.05 0.00 -0.02 0.01 0.02 -0.01 -0.02 0.08 -0.00 0.02 0.04 0.03 0.07 0.07 0.03 -0.07 0.08 -0.07 -0.06 0.19 0.16 0.14 0.14 -0.24 0.22 -0.05 0.03 0.45 -0.12 -0.03 -0.18 0.10 0.05 -0.07 -0.02 -0.09 0.11 -0.14 -0.02 -0.07 0.08 0.05 0.13 0.11 -0.03 0.04 0.13 -0.08 -0.00 0.14 0.05 0.10 -0.03 0.02 0.19 0.20 0.04 0.00 -0.08 0.08 -0.14 -0.15 -0.09 -0.08 -0.01 -0.04 -0.02 -0.02 0.17 -0.00 0.00 0.01 -0.02 0.13 -0.15 -0.06 -0.04 -0.09 -0.04 -0.03 0.01 0.00 0.06 0.05 -0.13 -0.05 0.00 -0.09 -0.00 -0.07 0.01 -0.08 -0.03 0.05 -0.04 0.02 0.05 -0.00 0.02 -0.13 0.01 0.00 0.16 -0.03 0.02 0.11 0.04 0.02 0.34 0.02 -0.04 -0.01 -0.06 0.00 0.06 -0.02 0.01 -0.04 0.05 -0.02 -0.01 0.06 0.05 0.06 -0.01 -0.09 0.03 -0.00 -0.04 0.03 -0.09 -0.05 0.04 -0.11 -0.02 0.07 -0.06 0.00 0.07 0.06 0.04 0.62 -0.06 0.01 0.08 -0.04 -0.01 0.06 -0.05 0.00 0.06 0.08 -0.01 -0.01 0.06 0.02 0.01 0.08 -0.04 -0.04 0.19 0.06 0.10 -0.02 0.14 0.11 -0.02 -0.06 0.01 -0.00 -0.03 0.05 0.08 0.01 -0.02 0.10 0.18 0.03 0.02 0.03 0.03 -0.02 -0.12 0.02 0.02 0.08 0.03 -0.08 -0.10 -0.13 0.09 -0.01 0.08 -0.06 0.02 -0.03 -0.06 -0.07 -0.10 0.02 0.02 -0.14 0.02 0.01 0.10 0.05 -0.02 0.04 -0.12 -0.04 -0.11 -0.01 0.02 -0.04 0.02 0.00 -0.14 -0.08 -0.01 0.07 -0.04 0.11 -0.08 -0.05 -0.05 0.10 0.01 -0.00 0.01 0.08 0.03 0.05 -0.05 0.01 0.05 0.14 0.10 -0.15 0.09 -0.11 -0.17 0.14 0.18 0.13 0.07 -0.17 0.24 0.03 0.00 -0.24 -0.11 0.02 0.26 -0.05 -0.05 0.09 -0.12 -0.07 0.20 -0.06 -0.13 0.01 0.10 0.13 0.25 0.15 -0.02 0.09 0.18 -0.12 -0.01 0.00 0.02 0.06 -0.09 -0.08 0.17 -0.04 0.07 -0.02 0.11 -0.04 -0.00 0.04 0.07 0.08 -0.01 -0.08 -0.05 -0.01 0.05 -0.02 0.04 0.06 -0.05 0.06 -0.13 -0.04 -0.06 -0.05 -0.03 -0.11 0.03 0.05 0.07 -0.00 -0.04 -0.06 0.08 0.20 0.01 -0.04 -0.11 0.06 -0.09 0.03 -0.14 0.07 0.22 0.02 0.03 0.05 -0.03 -0.04 -0.06 -0.15 -0.00 -0.12 0.02 -0.03 -0.00 -0.06 0.00 -0.01 0.06 -0.01 -0.06 0.01 -0.00 -0.00 0.07 0.03 0.03 -0.05 0.03 0.04 0.14 0.13 -0.20 0.09 -0.24 -0.19 0.14 0.05 0.07 0.13 -0.21 0.09 -0.24 -0.06 -0.36 0.04 -0.04 -0.04 0.13 0.02 -0.15 0.09 -0.01 -0.09 -0.03 0.08 -0.02 0.10 0.08 0.10 0.13 0.09 0.13 0.18 -0.05 -0.09 0.02 0.06 0.04 -0.10 0.04 0.09 0.04 -0.07 0.02 0.02 -0.01 0.04 0.08 0.02 -0.06 0.03 0.01 -0.01 0.07 -0.09 -0.00 -0.00 -0.05 -0.01 0.02 -0.02 0.03 -0.04 0.09 0.08 -0.02 -0.01 0.06 -0.04 -0.06 -0.02 -0.09 0.01 -0.03 -0.07 0.06 0.12 0.06 -0.04 -0.03 -0.09 0.03 0.09 -0.10 -0.02 -0.10 -0.04 0.09 -0.01 -0.10 0.11 -0.06 -0.08 0.07 0.06 0.10 -0.02 -0.04 0.08 0.03 -0.11 0.00 0.01 0.00 -0.04 -0.07 -0.07 0.13 0.01 0.03 -0.25 -0.10 0.18 -0.09 0.26 0.26 0.11 0.04 -0.00 0.12 -0.10 -0.04 -0.11 0.11 -0.14 -0.13 0.11 0.22 0.17 0.11 -0.16 0.15 -0.02 -0.13 -0.05 0.13 -0.08 -0.08 -0.12 -0.12 -0.10 -0.16 -0.19 -0.17 0.01 0.07 0.21 -0.01 0.07 0.07 0.06 0.08 -0.01 0.08 -0.02 0.05 -0.02 -0.05 -0.03 0.01 0.07 0.02 0.04 -0.01 -0.04 0.07 0.00 0.03 0.04 -0.00 -0.01 0.01 -0.02 -0.02 -0.07 -0.06 0.00 0.03 0.01 0.01 0.04 -0.01 -0.02 -0.01 -0.00 0.02 0.08 0.11 0.00 -0.03 0.04 -0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.00 -0.10 -0.02 -0.00 -0.10 -0.01 -0.01 -0.11 0.01 0.11 0.17 -0.09 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.10 -0.03 -0.00 0.06 -0.09 -0.04 -0.08 -0.11 0.25 0.04 0.29 0.29 0.04 0.03 0.07 0.02 -0.10 0.10 -0.05 -0.12 -0.03 0.03 -0.12 0.01 0.04 0.05 -0.02 -0.00 -0.03 0.05 -0.08 0.02 -0.02 -0.18 -0.02 0.12 -0.15 -0.31 -0.25 -0.26 -0.03 0.24 -0.10 -0.20 -0.00 0.16 -0.26 -0.05 0.00 -0.14 0.02 -0.08 0.04 0.09 0.03 -0.01 -0.11 -0.06 -0.10 0.00 0.03 -0.00 -0.03 -0.06 -0.02 -0.02 0.04 -0.10 -0.04 0.00 -0.14 -0.08 -0.04 -0.03 -0.04 0.06 -0.01 -0.02 0.04 0.02 0.11 0.10 0.02 0.01 -0.03 -0.06 0.07 0.01 0.03 0.01 0.06 0.04 0.08 0.02 0.17 0.02 0.01 0.17 0.01 0.04 0.18 -0.04 0.04 0.19 -0.05 -0.04 -0.01 0.05 0.00 0.03 0.00 -0.07 0.04 0.06 -0.04 -0.10 -0.07 0.17 0.02 0.06 0.17 -0.00 0.05 -0.02 -0.04 0.08 -0.05 -0.08 0.12 0.08 0.21 -0.04 -0.03 0.20 -0.18 -0.02 -0.02 0.01 -0.05 -0.00 0.05 -0.06 0.00 0.05 -0.13 0.07 0.20 -0.08 -0.18 -0.10 -0.15 -0.01 0.20 -0.29 -0.20 -0.07 0.13 -0.32 -0.13 0.04 0.01 0.03 0.01 0.03 -0.04 -0.00 -0.04 -0.03 -0.00 0.02 -0.00 0.01 0.01 0.02 0.02 0.04 0.01 0.00 0.02 0.01 0.01 0.05 0.18 0.01 0.02 -0.01 -0.05 -0.01 -0.03 -0.02 -0.04 0.02 0.11 0.03 -0.06 0.02 -0.09 0.01 0.00 -0.02 -0.02 -0.08 -0.03 -0.09 -0.01 -0.01 0.07 0.00 -0.03 -0.01 -0.06 -0.04 0.03 0.00 0.06 0.06 0.07 -0.01 -0.06 -0.00 0.00 0.02 -0.05 0.07 0.06 -0.06 -0.06 -0.08 0.26 0.31 -0.27 0.23 -0.31 -0.21 0.01 -0.11 0.00 0.04 -0.06 -0.06 -0.00 -0.03 -0.05 -0.08 -0.03 0.07 0.11 -0.01 -0.15 0.12 0.06 -0.21 0.03 0.15 0.08 -0.09 0.03 0.02 -0.05 0.04 0.04 -0.08 0.12 0.07 -0.30 -0.06 -0.17 0.11 -0.24 -0.19 0.01 -0.02 -0.14 0.02 -0.13 0.10 0.01 0.15 0.06 -0.01 -0.03 -0.03 0.02 -0.02 0.00 0.01 0.04 -0.02 0.00 0.01 0.01 0.04 -0.04 -0.07 -0.05 0.02 0.02 -0.03 -0.01 -0.01 0.01 -0.01 -0.10 0.11 -0.01 0.01 -0.02 0.06 -0.02 -0.03 0.00 0.06 -0.03 0.00 -0.06 -0.04 -0.00 -0.12 -0.02 0.02 0.09 -0.02 0.03 0.12 0.07 -0.08 0.18 -0.03 -0.01 0.05 -0.02 -0.00 -0.10 -0.05 0.05 0.05 0.04 -0.04 -0.08 0.20 0.07 -0.01 0.05 -0.11 -0.12 -0.04 0.03 -0.03 -0.04 0.08 -0.01 -0.01 0.03 0.22 0.01 0.04 0.37 -0.10 -0.04 0.12 -0.08 -0.01 0.11 0.05 -0.12 -0.02 -0.05 -0.08 -0.24 -0.13 0.18 0.05 -0.15 0.25 0.08 -0.18 0.05 -0.24 0.21 -0.14 -0.24 -0.01 -0.04 -0.15 -0.02 -0.09 0.11 -0.03 0.13 0.05 -0.01 0.01 0.02 -0.02 0.05 -0.01 -0.02 -0.02 0.02 0.02 -0.04 -0.04 -0.04 0.05 0.19 0.05 -0.02 -0.04 0.05 0.02 -0.00 -0.03 -0.02 -0.05 -0.06 -0.00 -0.03 -0.02 -0.14 0.04 0.03 -0.01 -0.12 0.04 -0.01 0.05 0.02 -0.00 -0.09 0.06 0.02 0.12 0.03 0.01 0.08 -0.07 0.10 -0.17 0.04 0.01 -0.05 -0.00 0.00 -0.09 0.04 -0.03 -0.03 -0.06 0.02 0.06 -0.10 0.05 -0.12 0.06 -0.07 0.04 -0.02 -0.16 0.03 -0.00 -0.09 -0.03 0.09 0.04 0.37 0.03 0.02 0.18 0.13 0.05 -0.17 0.14 0.05 -0.21 -0.08 0.22 0.11 0.02 0.10 0.25 0.12 -0.17 -0.04 0.12 -0.22 -0.05 0.09 -0.08 0.20 -0.17 0.07 0.18 -0.01 0.30 -0.03 -0.17 -0.21 -0.25 0.17 -0.17 0.28 0.04 0.03 0.04 0.03 -0.09 -0.02 -0.04 -0.12 0.01 -0.03 0.01 0.02 -0.03 -0.04 0.02 0.05 -0.04 0.03 0.00 -0.03 0.05 -0.03 0.04 -0.12 0.04 -0.03 -0.01 -0.05 -0.10 0.05 -0.06 0.07 -0.09 0.07 0.06 -0.03 0.01 0.13 -0.03 -0.11 0.24 -0.01 0.11 0.24 -0.03 0.02 0.02 0.02 -0.01 0.00 0.01 0.01 -0.24 0.03 -0.01 0.02 0.02 0.01 -0.01 -0.01 0.10 0.07 -0.07 0.10 -0.15 -0.05 -0.06 -0.12 0.04 -0.07 -0.07 0.03 -0.06 0.27 0.13 0.07 0.27 0.05 0.03 0.02 -0.04 0.04 0.02 -0.07 -0.06 0.11 0.10 -0.02 0.01 0.01 -0.02 0.00 0.00 -0.03 0.04 0.04 -0.06 -0.02 -0.03 0.06 -0.06 -0.04 -0.01 -0.02 0.03 0.03 0.04 0.01 -0.01 0.00 -0.03 0.05 0.09 0.04 -0.03 0.07 -0.04 -0.01 -0.09 0.04 0.03 -0.08 -0.06 -0.14 0.01 -0.05 0.09 -0.04 0.00 0.12 0.04 0.02 -0.14 0.02 -0.03 -0.02 0.10 -0.03 -0.02 -0.06 0.03 -0.06 0.02 -0.18 0.02 -0.02 0.21 -0.01 -0.02 -0.03 -0.07 0.03 0.02 -0.02 -0.06 -0.03 0.07 -0.10 0.14 0.02 -0.01 -0.00 0.00 0.02 0.01 -0.01 0.01 0.01 0.08 -0.00 -0.03 0.01 0.19 -0.11 0.03 -0.03 -0.09 0.12 0.13 0.04 0.05 -0.23 0.13 -0.10 0.01 0.23 -0.05 -0.06 -0.18 0.07 0.04 -0.04 0.08 -0.02 -0.06 -0.04 0.07 0.05 0.01 -0.14 -0.32 -0.10 0.19 0.04 -0.10 0.23 0.01 0.04 0.27 -0.28 0.12 -0.18 0.05 0.08 0.04 -0.12 -0.07 -0.16 -0.01 0.02 0.05 0.07 -0.04 0.01 0.03 0.04 0.07 0.01 -0.02 0.03 0.04 0.08 -0.05 -0.00 -0.02 0.02 -0.05 0.09 -0.03 -0.13 -0.07 0.00 -0.12 -0.01 -0.06 0.24 -0.04 0.07 -0.00 0.05 0.09 -0.04 0.09 -0.05 -0.05 -0.12 -0.05 0.08 -0.00 0.08 0.26 0.08 0.02 -0.02 -0.16 -0.00 0.00 -0.00 -0.04 0.02 0.02 -0.00 -0.02 -0.03 -0.04 -0.06 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.08 -0.01 0.06 -0.09 0.15 0.02 0.11 0.18 -0.03 0.08 0.00 0.03 0.14 0.05 -0.40 -0.29 0.03 -0.45 -0.02 -0.02 0.03 -0.04 -0.02 0.07 0.06 -0.11 -0.11 0.02 -0.05 -0.09 -0.02 0.04 0.01 -0.00 0.03 -0.03 0.05 0.10 -0.07 -0.02 -0.02 0.06 0.01 -0.04 -0.19 -0.04 0.07 0.09 -0.09 -0.01 0.05 0.01 -0.03 0.00 -0.04 -0.06 0.04 -0.02 -0.02 -0.02 -0.06 0.10 0.02 -0.07 -0.01 -0.02 -0.02 0.01 0.03 -0.01 -0.04 0.06 -0.04 0.05 -0.06 -0.04 0.08 -0.03 -0.05 -0.12 0.05 -0.01 0.06 0.07 0.08 -0.01 -0.15 0.17 -0.01 0.26 -0.00 0.01 -0.06 0.17 -0.04 -0.07 0.02 -0.03 0.03 -0.01 -0.01 0.01 0.10 0.01 -0.05 0.00 -0.01 -0.00 0.03 0.00 -0.00 -0.03 0.10 -0.04 0.00 0.04 -0.02 0.02 -0.02 0.06 -0.01 -0.18 0.08 -0.12 -0.06 -0.43 0.16 -0.05 -0.29 0.06 0.05 -0.05 0.09 -0.01 -0.09 -0.09 0.14 0.12 0.01 -0.07 -0.15 -0.04 0.09 0.02 -0.03 0.11 -0.02 0.05 0.25 -0.22 0.02 -0.21 0.17 0.09 -0.02 0.01 0.03 -0.09 -0.00 -0.03 0.15 -0.08 0.06 0.10 0.00 0.00 -0.03 -0.02 0.05 -0.06 0.03 -0.03 -0.01 0.01 0.06 -0.02 0.01 0.00 -0.03 0.07 0.04 0.01 0.05 0.03 0.06 -0.09 0.06 -0.12 0.03 0.01 0.03 -0.01 -0.12 -0.01 -0.12 0.05 0.07 0.02 -0.09 -0.03 0.26 -0.18 -0.04 -0.03 0.04 0.02 -0.06 -0.01 0.04 -0.03 -0.01 0.01 0.00 -0.11 0.01 -0.02 -0.00 0.02 0.01 -0.02 -0.01 0.00 0.10 -0.08 0.00 0.04 -0.14 -0.00 -0.08 -0.09 -0.03 -0.05 0.14 -0.07 -0.23 -0.07 -0.19 0.12 -0.05 -0.37 -0.04 -0.03 0.02 -0.06 0.02 0.05 0.03 -0.05 -0.03 -0.03 0.09 0.19 0.04 -0.11 -0.03 0.01 -0.10 0.06 -0.08 -0.33 0.26 0.03 0.24 -0.24 0.02 0.01 0.09 0.01 -0.08 -0.04 0.00 0.08 -0.06 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.02 0.06 -0.01 -0.02 -0.01 0.07 -0.01 -0.02 -0.07 0.04 0.03 -0.04 0.03 0.03 0.03 -0.03 -0.06 0.00 0.01 0.03 -0.05 -0.00 0.03 0.06 -0.01 -0.02 0.00 -0.02 -0.01 -0.00 0.02 -0.09 -0.00 0.01 0.01 -0.03 -0.03 -0.03 0.01 0.00 -0.06 -0.02 0.06 0.01 0.15 0.07 -0.04 -0.10 0.03 -0.04 -0.03 0.01 0.08 -0.02 -0.05 0.09 0.03 0.02 0.03 0.01 -0.05 0.01 0.02 -0.03 -0.07 0.09 0.08 0.05 -0.06 -0.15 -0.01 0.11 0.05 0.04 0.05 -0.12 0.05 0.48 -0.38 -0.10 -0.44 0.43 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.10 -0.12 0.12 0.13 -0.12 -0.12 -0.15 -0.13 -0.08 -0.07 -0.13 0.13 -0.01 -0.03 -0.06 0.09 0.08 0.01 -0.10 0.08 0.03 0.02 0.34 0.23 -0.01 -0.00 -0.01 -0.01 -0.03 0.02 0.11 0.28 -0.20 -0.14 0.29 -0.18 -0.01 -0.10 -0.01 0.09 -0.13 0.03 -0.06 -0.11 0.04 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.01 0.01 0.02 -0.00 -0.00 0.00 0.02 -0.02 -0.01 -0.02 -0.03 -0.02 -0.07 -0.01 -0.04 0.00 0.01 -0.05 -0.21 0.30 0.16 -0.20 0.27 0.01 -0.00 -0.03 -0.01 0.02 -0.01 -0.05 0.04 0.04 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.03 0.02 0.01 0.01 -0.01 0.03 -0.03 0.00 0.00 0.01 0.09 -0.01 -0.08 -0.04 -0.01 0.07 -0.05 -0.03 -0.04 0.04 -0.03 -0.01 -0.01 -0.05 0.03 0.00 -0.03 0.02 -0.02 -0.06 0.03 -0.03 0.08 0.01 -0.11 0.09 0.01 0.08 -0.03 -0.00 -0.04 -0.06 0.06 -0.04 -0.04 -0.06 0.01 0.07 0.02 0.13 0.02 -0.01 -0.05 0.01 0.01 0.00 0.08 -0.01 -0.00 0.02 -0.01 -0.02 0.03 -0.04 0.05 -0.02 -0.01 0.01 -0.06 -0.00 0.00 -0.00 0.02 0.02 0.05 -0.01 -0.00 -0.03 0.14 -0.11 -0.08 -0.03 -0.13 0.07 0.10 0.05 0.06 -0.19 0.06 0.09 0.00 -0.21 0.04 -0.01 0.07 0.03 0.07 0.03 0.10 -0.03 -0.08 -0.04 0.09 0.10 -0.04 0.00 0.04 -0.01 -0.06 -0.04 -0.06 0.01 0.11 0.01 -0.40 0.32 0.10 0.44 -0.39 -0.01 -0.01 0.03 0.03 0.04 0.01 -0.03 0.04 -0.03 -0.07 0.12 0.04 -0.05 -0.03 0.12 0.03 0.01 0.15 0.02 0.13 -0.00 -0.02 -0.04 -0.07 0.22 -0.16 -0.28 -0.10 -0.12 -0.09 0.01 0.05 0.34 -0.01 0.01 0.00 0.02 0.01 0.00 -0.14 -0.06 -0.08 0.11 -0.05 -0.23 -0.01 -0.07 -0.12 -0.23 0.05 0.10 0.23 0.03 0.04 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.04 -0.03 0.03 0.00 0.04 0.00 -0.04 -0.03 0.02 0.04 -0.31 0.01 0.20 0.33 0.00 0.33 0.00 -0.03 -0.05 -0.06 0.02 0.04 -0.02 -0.02 -0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.05 0.00 0.03 0.02 0.01 -0.04 0.03 -0.03 0.01 0.04 -0.05 -0.01 -0.09 -0.03 0.01 0.04 -0.08 -0.04 -0.05 0.03 -0.03 0.04 0.12 -0.04 -0.15 0.26 0.09 0.23 -0.04 -0.01 -0.02 0.07 -0.08 0.05 0.07 0.09 -0.02 -0.03 0.01 0.10 -0.09 0.01 -0.11 -0.01 0.01 0.03 -0.06 0.06 0.01 -0.12 -0.07 -0.01 -0.03 0.03 -0.04 0.03 0.02 -0.02 0.02 0.00 0.00 -0.00 -0.01 -0.02 -0.04 0.01 0.00 0.06 -0.14 0.09 0.13 -0.04 0.14 -0.04 -0.11 -0.12 -0.09 0.27 -0.05 -0.10 0.04 -0.18 -0.14 -0.04 0.23 -0.03 -0.11 -0.07 -0.17 0.06 0.14 0.05 -0.14 -0.17 0.03 0.01 -0.01 0.02 0.04 0.04 0.05 -0.03 -0.09 -0.03 0.25 -0.21 -0.07 -0.30 0.25 0.01 0.01 0.02 -0.03 -0.05 -0.02 -0.01 0.02 -0.01 0.03 0.01 -0.07 -0.11 -0.01 0.03 0.06 -0.01 -0.04 -0.02 0.07 -0.10 -0.03 -0.03 -0.02 -0.17 0.03 0.21 0.20 -0.04 0.14 0.00 -0.05 0.27 0.01 0.05 0.00 -0.03 0.05 -0.05 0.02 -0.03 -0.22 -0.02 -0.09 -0.20 0.03 0.06 0.02 0.06 0.04 -0.00 -0.02 0.01 0.01 -0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.01 0.02 0.03 0.01 0.06 0.01 0.07 0.32 0.14 0.19 -0.22 0.03 0.16 0.09 0.31 -0.09 0.07 0.31 -0.04 0.10 0.21 0.17 -0.13 -0.06 0.14 -0.08 -0.02 0.01 -0.03 -0.03 0.01 -0.01 -0.02 0.02 -0.03 -0.03 -0.02 -0.06 0.06 -0.03 0.11 -0.06 -0.01 0.01 0.11 -0.03 -0.10 -0.04 -0.04 0.09 -0.06 0.10 -0.13 0.11 -0.10 0.01 0.15 -0.16 -0.03 -0.12 0.08 0.12 -0.09 -0.02 -0.02 0.05 0.06 0.15 0.02 -0.00 -0.14 -0.09 -0.08 0.01 -0.04 0.03 -0.13 0.05 0.06 0.10 -0.02 0.01 0.19 -0.01 0.04 -0.16 0.06 0.11 -0.01 -0.01 -0.01 0.13 -0.02 0.02 -0.14 0.02 0.00 0.04 -0.04 0.05 0.01 -0.04 -0.01 -0.00 -0.01 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.04 -0.12 0.04 0.08 -0.13 0.09 -0.05 -0.12 -0.13 -0.12 0.28 -0.03 -0.16 0.05 0.04 -0.10 -0.09 -0.10 -0.02 -0.14 -0.11 -0.18 0.07 0.14 0.06 -0.16 -0.21 -0.00 0.04 0.04 0.00 0.03 0.03 0.01 0.02 -0.02 -0.00 0.19 -0.17 -0.00 -0.29 0.21 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 0.04 0.03 -0.00 -0.03 -0.02 0.01 -0.01 -0.00 0.00 -0.02 0.02 -0.10 0.01 -0.05 0.03 -0.07 -0.00 0.01 0.02 0.01 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 -0.03 -0.04 0.01 -0.02 0.00 -0.00 -0.00 -0.02 0.03 0.03 0.01 -0.00 -0.01 -0.03 -0.14 0.03 0.03 -0.04 0.06 0.07 0.41 0.23 0.30 -0.34 -0.04 -0.02 -0.01 -0.04 0.03 -0.01 -0.02 -0.10 0.24 0.40 0.32 -0.22 -0.14 0.19 -0.04 0.07 -0.01 0.05 0.06 0.00 0.03 0.05 0.01 0.01 0.00 0.01 0.09 -0.09 0.01 -0.17 0.11 -0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.03 0.02 -0.04 0.00 -0.00 -0.01 0.04 -0.00 0.02 -0.01 -0.00 0.01 -0.05 0.02 0.02 -0.04 -0.04 0.03 0.01 0.02 0.02 -0.02 0.00 0.04 -0.16 -0.15 -0.13 0.03 0.03 0.01 0.02 -0.02 -0.01 0.00 0.00 -0.02 0.01 0.01 0.00 0.05 -0.02 -0.00 0.02 0.02 -0.01 0.07 -0.02 -0.07 0.04 -0.00 -0.01 0.00 0.00 -0.00 -0.08 0.17 0.18 0.15 -0.04 -0.04 -0.35 -0.26 -0.14 -0.16 0.01 -0.01 -0.02 -0.14 -0.12 -0.13 0.17 0.02 0.09 0.00 0.01 0.02 0.02 0.03 0.04 -0.11 -0.18 -0.14 0.09 0.07 -0.05 -0.02 -0.09 -0.08 0.20 0.24 -0.05 0.15 0.19 -0.09 0.18 0.21 0.26 0.07 -0.11 0.13 -0.18 0.10 -0.03 0.01 0.10 -0.05 -0.08 -0.03 -0.05 0.07 -0.04 -0.08 0.05 -0.09 0.09 0.03 -0.10 0.09 -0.01 0.07 -0.08 -0.06 0.12 -0.15 -0.05 0.03 -0.07 -0.10 0.02 -0.10 0.11 0.00 -0.11 -0.01 -0.01 0.01 -0.03 0.13 0.00 0.12 -0.01 0.02 0.02 0.02 0.03 -0.02 -0.02 0.19 -0.00 -0.02 0.09 0.07 -0.02 0.12 -0.06 -0.00 0.00 0.04 0.03 0.08 -0.00 -0.08 0.06 -0.00 -0.02 0.05 -0.06 -0.06 -0.03 0.02 0.01 0.21 0.27 -0.06 0.18 -0.39 0.00 0.02 0.09 -0.07 -0.12 0.11 0.13 0.07 0.06 0.03 0.10 -0.06 -0.08 -0.02 -0.14 -0.07 -0.12 0.01 0.12 0.15 -0.24 -0.29 0.00 -0.10 -0.11 0.00 -0.11 -0.14 -0.02 -0.01 -0.00 -0.09 0.02 -0.00 -0.01 -0.09 0.06 0.02 -0.00 -0.05 0.03 0.05 0.02 0.03 -0.03 0.02 0.06 -0.03 0.06 -0.01 -0.01 0.01 -0.06 0.03 -0.06 0.01 0.01 -0.02 -0.13 -0.05 0.04 0.04 0.08 -0.00 0.02 -0.02 0.01 -0.06 -0.05 0.01 -0.08 -0.02 0.07 -0.03 0.10 0.02 0.01 -0.07 -0.01 0.04 0.02 -0.00 -0.14 -0.01 0.01 0.04 -0.17 0.04 0.07 0.20 -0.04 0.01 0.02 0.01 0.08 -0.00 -0.09 -0.06 -0.01 0.02 0.04 -0.01 -0.02 0.01 0.02 -0.02 0.11 0.27 -0.12 0.09 -0.38 -0.06 -0.02 0.12 0.02 -0.12 0.04 0.17 0.11 -0.14 -0.16 0.19 0.16 0.10 -0.05 -0.12 0.00 -0.07 -0.04 0.11 0.21 -0.28 -0.31 -0.03 -0.08 -0.07 -0.02 -0.09 -0.13 -0.07 0.07 0.09 0.02 -0.05 0.05 -0.01 -0.14 0.13 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.02 -0.02 0.01 -0.09 0.04 -0.08 -0.08 -0.06 0.11 0.09 -0.04 0.08 0.08 0.06 -0.10 -0.03 0.02 -0.02 -0.04 -0.12 -0.02 0.05 -0.13 -0.03 -0.02 0.18 -0.06 -0.01 -0.06 0.06 0.00 -0.01 -0.01 0.07 0.12 0.03 -0.06 0.12 0.04 -0.02 0.02 0.00 0.09 -0.07 -0.00 -0.07 -0.01 0.01 0.00 0.01 0.03 -0.01 0.00 0.01 -0.01 0.04 -0.00 0.03 -0.02 -0.02 0.01 0.11 -0.07 0.11 0.11 -0.04 0.02 -0.24 -0.05 0.02 -0.00 -0.03 0.01 0.00 -0.03 0.09 -0.07 -0.02 -0.04 -0.03 -0.02 -0.00 0.02 0.02 0.01 0.00 -0.01 -0.02 0.03 0.04 -0.00 -0.06 -0.07 -0.01 -0.04 -0.07 -0.02 0.02 0.02 -0.10 -0.38 0.32 -0.00 -0.49 0.37 0.02 -0.00 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.02 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.04 0.02 -0.00 0.06 0.02 0.00 0.09 -0.01 -0.00 -0.10 -0.02 -0.01 -0.15 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.02 0.54 0.07 0.03 0.80 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.03 0.01 -0.02 -0.02 -0.02 0.04 0.03 -0.01 0.03 0.03 0.02 -0.03 -0.02 -0.00 0.00 -0.01 -0.04 -0.01 0.02 -0.04 -0.01 -0.02 0.06 -0.02 0.00 -0.02 0.03 -0.01 0.01 -0.00 0.02 0.04 0.01 -0.02 0.04 0.02 -0.02 0.01 0.00 0.03 -0.04 0.00 -0.01 0.01 -0.00 0.00 0.04 -0.03 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.02 -0.01 -0.12 0.11 0.05 0.04 -0.01 0.03 -0.09 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 0.04 -0.04 -0.03 0.01 0.00 -0.00 -0.01 -0.00 0.02 0.01 -0.01 0.01 0.03 -0.03 -0.03 -0.03 0.02 0.05 0.02 -0.08 -0.06 -0.01 -0.03 0.02 0.04 0.56 -0.47 0.05 0.47 -0.40 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.02 0.02 0.00 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 0.06 -0.01 0.00 -0.04 -0.01 0.00 0.02 -0.01 -0.02 -0.14 0.01 0.02 0.10 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.03 -0.01 -0.00 0.01 0.01 -0.01 -0.00 0.01 0.07 0.02 0.80 -0.04 -0.01 -0.56 -0.01 -0.00 0.01 0.00 -0.01 0.01 0.02 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.01 0.01 0.06 0.06 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.00 -0.02 -0.04 -0.05 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.05 0.06 -0.03 -0.08 -0.10 0.16 0.21 -0.00 0.05 -0.14 -0.05 -0.04 -0.01 0.05 0.02 -0.00 -0.02 -0.03 0.01 -0.03 -0.01 -0.02 0.02 -0.04 0.02 0.07 0.02 -0.03 0.01 0.05 -0.04 -0.01 -0.07 -0.03 -0.01 -0.06 -0.01 -0.04 -0.12 0.16 0.18 0.62 -0.01 0.06 -0.47 0.26 0.28 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 0.00 -0.01 0.01 -0.02 0.03 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.01 0.02 -0.03 0.09 0.08 -0.06 -0.11 0.02 0.14 0.01 0.04 0.01 -0.01 0.04 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.05 -0.02 0.09 -0.02 -0.13 -0.00 0.00 0.00 -0.08 -0.01 0.03 0.00 -0.01 -0.02 -0.12 -0.17 0.07 0.06 0.35 0.13 -0.15 0.03 0.23 -0.17 0.00 0.23 -0.03 -0.02 -0.01 0.02 -0.02 -0.01 -0.06 -0.11 0.05 0.05 -0.14 0.04 0.27 -0.29 -0.30 0.11 0.10 0.04 0.01 0.23 0.28 0.14 -0.12 -0.23 0.04 -0.12 0.09 -0.02 0.10 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.10 0.05 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.08 -0.00 0.01 0.16 -0.02 0.07 0.02 0.02 -0.07 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.05 -0.07 -0.00 0.04 0.07 -0.01 -0.02 -0.04 -0.04 -0.01 -0.02 0.08 -0.00 0.00 0.00 -0.10 -0.01 0.02 -0.00 -0.03 -0.04 0.06 -0.10 0.10 0.19 0.10 0.20 0.21 0.11 -0.26 0.04 -0.03 -0.03 0.06 -0.07 0.02 0.03 0.08 -0.01 0.15 -0.03 -0.24 -0.08 0.15 -0.05 -0.26 0.22 0.17 0.12 0.14 0.08 0.02 0.25 0.32 0.17 -0.16 -0.28 0.17 -0.06 0.05 -0.11 0.11 0.02 0.07 -0.02 -0.25 -0.04 -0.08 -0.09 -0.04 0.06 -0.10 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.03 -0.01 0.02 -0.04 -0.01 -0.01 -0.01 -0.15 0.01 0.04 0.06 0.02 -0.04 0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.08 0.78 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 -0.36 -0.04 -0.04 -0.33 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.07 0.07 0.07 0.03 -0.03 -0.02 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 -0.06 0.02 -0.02 0.04 0.01 0.00 -0.00 0.00 -0.11 0.05 -0.08 0.08 -0.00 -0.01 0.07 0.30 -0.09 -0.01 -0.24 -0.11 -0.04 -0.06 0.03 0.01 -0.01 -0.02 -0.00 0.03 -0.01 0.00 -0.02 0.00 -0.08 0.03 0.11 -0.02 -0.01 0.07 0.07 -0.06 -0.04 -0.01 0.34 0.45 0.20 -0.09 0.15 0.20 -0.43 -0.25 0.05 0.06 -0.08 0.15 -0.15 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.07 0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.07 0.04 -0.00 0.08 -0.05 -0.08 0.00 0.01 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.08 -0.08 -0.03 0.09 0.03 0.00 -0.01 0.00 -0.04 -0.10 0.08 0.03 -0.01 0.02 -0.02 0.14 -0.08 0.09 -0.12 0.02 -0.02 -0.10 0.01 0.06 -0.03 -0.09 -0.02 -0.00 -0.00 0.02 -0.01 -0.01 -0.16 0.04 0.21 -0.10 0.01 0.19 0.11 -0.11 -0.09 0.24 -0.15 -0.37 -0.17 0.46 0.31 0.08 0.15 -0.24 -0.03 -0.12 0.09 0.10 0.09 -0.14 -0.00 0.01 0.00 0.01 0.03 0.01 -0.02 0.03 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.02 -0.02 0.07 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.07 -0.02 0.00 0.07 0.03 -0.08 0.05 -0.12 -0.11 0.01 0.04 -0.00 -0.02 0.02 0.01 0.02 -0.01 -0.00 0.03 -0.03 -0.00 0.01 0.06 -0.00 -0.01 -0.07 0.06 0.01 0.14 0.05 0.01 -0.13 0.01 0.04 0.06 -0.03 -0.04 0.01 -0.01 -0.10 -0.23 0.09 0.04 0.28 0.09 0.09 -0.02 -0.05 -0.00 -0.21 0.04 -0.04 -0.07 0.00 0.00 0.06 -0.03 -0.21 -0.08 0.15 -0.28 0.10 0.40 0.11 -0.21 -0.26 -0.15 0.04 0.16 0.08 -0.25 -0.19 -0.08 -0.04 0.19 -0.02 0.02 -0.01 -0.10 0.02 0.05 -0.00 -0.04 0.01 -0.07 -0.17 -0.04 0.07 -0.14 0.07 0.02 0.00 0.02 0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.02 -0.01 0.00 0.03 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.04 0.02 0.01 0.04 0.01 -0.04 0.03 -0.11 -0.07 -0.06 -0.03 -0.00 0.05 -0.03 -0.01 0.02 0.03 -0.00 -0.03 -0.08 0.02 0.06 -0.02 -0.02 -0.00 -0.03 0.03 0.01 0.11 0.02 -0.00 0.64 -0.06 0.02 0.03 -0.01 -0.02 0.01 -0.01 -0.05 -0.12 0.04 0.04 0.14 0.06 0.04 -0.04 -0.00 -0.02 -0.15 0.03 -0.10 -0.12 0.02 0.06 -0.01 0.05 -0.18 -0.06 0.15 -0.20 0.06 0.32 0.12 -0.19 -0.22 -0.07 0.01 0.06 0.03 -0.11 -0.09 -0.04 -0.01 0.10 -0.01 0.01 -0.00 -0.05 0.01 0.03 -0.06 0.01 0.07 -0.09 -0.09 -0.04 -0.10 0.09 -0.06 0.06 0.00 0.05 -0.02 -0.04 0.03 -0.03 0.04 -0.03 0.05 -0.00 -0.06 0.02 0.01 -0.02 0.03 0.05 -0.01 0.04 -0.05 0.01 0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.03 -0.16 -0.25 0.00 -0.17 0.23 0.04 0.22 0.01 -0.03 -0.04 -0.16 0.02 -0.05 0.16 -0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.47 -0.00 0.04 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.02 0.02 -0.00 -0.04 -0.02 -0.03 -0.04 -0.03 0.04 -0.01 0.06 -0.01 -0.28 -0.33 0.02 -0.32 0.32 -0.02 0.02 0.02 0.00 0.06 -0.04 -0.06 0.01 0.02 0.04 0.01 -0.01 -0.02 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.01 0.01 0.02 -0.02 0.02 -0.03 0.02 -0.01 -0.00 0.01 0.01 -0.10 0.03 -0.00 -0.02 -0.01 0.00 0.01 0.01 -0.06 -0.02 -0.01 -0.02 0.06 -0.05 0.11 0.07 0.04 0.02 0.15 -0.00 0.01 -0.11 -0.00 0.02 -0.00 -0.00 0.00 -0.10 0.01 0.01 0.11 -0.01 -0.00 -0.02 0.02 -0.07 -0.04 -0.03 0.00 0.02 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.03 -0.03 0.03 0.05 0.09 0.03 -0.14 -0.24 0.04 0.11 0.31 -0.23 -0.36 -0.32 0.03 -0.26 0.26 0.00 0.01 0.21 0.16 0.24 -0.15 -0.24 0.07 0.10 0.19 -0.03 0.02 0.05 0.03 -0.04 -0.02 -0.00 -0.04 0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.03 -0.03 0.01 -0.01 0.01 -0.02 -0.00 0.02 0.05 0.18 -0.11 0.00 -0.01 -0.01 0.00 0.02 0.02 0.04 0.06 0.02 0.00 -0.09 0.08 -0.08 -0.13 0.06 0.01 0.06 -0.01 0.05 -0.18 -0.02 0.02 0.02 -0.00 -0.01 -0.08 0.01 -0.04 0.06 -0.00 0.00 0.05 -0.03 0.03 0.06 -0.01 0.00 -0.04 -0.00 -0.01 -0.02 0.01 0.01 -0.01 0.00 0.13 0.11 -0.04 -0.16 -0.16 -0.13 -0.00 -0.02 0.08 -0.09 -0.14 0.10 -0.23 -0.21 0.03 -0.57 0.33 0.04 -0.12 -0.10 0.06 -0.11 -0.00 0.21 0.09 -0.14 -0.18 0.05 -0.02 -0.06 -0.03 0.06 0.04 0.02 0.03 -0.06 0.03 0.02 -0.02 0.02 -0.04 0.02 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.01 -0.04 0.08 -0.07 0.01 0.02 0.01 0.00 -0.01 -0.01 -0.10 0.06 0.02 0.06 -0.04 0.01 0.11 -0.07 0.10 -0.05 -0.10 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.00 0.05 0.00 -0.01 0.03 -0.03 -0.00 -0.00 -0.01 0.00 -0.08 0.04 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.07 0.03 0.05 0.02 0.05 -0.10 -0.40 0.02 -0.00 0.32 -0.20 0.44 0.23 -0.03 0.10 -0.07 -0.00 -0.17 0.20 0.32 0.18 -0.22 -0.03 0.25 -0.07 0.04 -0.01 -0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.02 -0.00 0.00 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 0.09 -0.04 -0.01 -0.03 0.01 0.02 -0.04 0.00 -0.03 -0.14 0.02 -0.00 -0.04 0.01 0.01 -0.04 0.04 0.10 0.04 -0.01 -0.11 0.04 0.02 0.01 0.02 -0.00 -0.01 0.03 0.00 0.03 0.03 -0.00 0.00 0.04 0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.19 -0.04 0.12 -0.21 0.01 -0.15 0.03 -0.07 -0.03 -0.03 0.06 -0.02 -0.52 -0.26 0.06 0.60 -0.26 -0.04 -0.04 0.03 0.06 0.03 -0.05 0.02 0.06 -0.01 0.00 0.03 0.00 -0.02 -0.00 0.00 0.01 0.03 -0.02 -0.06 0.09 0.01 -0.00 -0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.01 0.00 0.01 0.03 -0.03 0.04 0.01 0.02 -0.01 0.01 -0.00 -0.00 -0.05 0.02 0.00 -0.05 -0.03 -0.08 -0.01 0.01 -0.01 -0.05 0.01 -0.00 0.02 -0.01 -0.00 -0.01 -0.02 0.00 0.02 -0.02 -0.00 0.00 0.01 -0.00 0.05 0.16 0.15 0.02 -0.00 0.01 0.01 0.00 -0.00 -0.04 -0.05 -0.04 0.00 -0.05 -0.06 0.34 -0.20 0.31 -0.40 0.11 -0.29 -0.03 0.04 0.04 0.08 -0.01 -0.07 0.27 0.12 -0.02 -0.06 0.04 -0.00 0.02 -0.04 -0.05 -0.02 0.04 0.00 -0.04 0.01 -0.02 0.12 0.02 -0.08 0.06 -0.07 0.03 0.14 -0.17 -0.23 0.35 -0.01 0.03 -0.15 0.06 0.09 -0.02 0.00 0.02 -0.03 -0.02 -0.01 -0.03 0.02 -0.01 -0.04 -0.01 -0.03 0.02 0.08 -0.05 0.02 -0.05 0.04 -0.04 0.01 0.05 0.04 -0.00 -0.00 0.02 0.05 -0.01 0.03 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.02 -0.03 -0.00 -0.00 0.01 0.13 -0.00 -0.01 -0.13 0.00 -0.25 0.00 0.03 -0.02 -0.04 -0.00 -0.01 0.03 0.00 -0.03 -0.05 -0.07 0.02 0.00 0.01 0.29 0.01 -0.01 0.01 0.01 0.02 0.01 0.02 0.02 0.11 0.07 0.04 -0.04 0.00 -0.03 -0.08 0.01 0.10 0.12 -0.05 -0.11 0.49 0.27 -0.05 0.52 -0.25 -0.03 0.01 -0.06 -0.05 -0.05 0.04 0.04 -0.04 -0.00 -0.03 -0.04 -0.00 0.04 -0.03 0.05 -0.00 -0.05 0.07 0.08 -0.09 0.01 -0.01 0.10 -0.06 -0.05 0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 0.12 0.04 0.09 0.03 0.17 -0.10 -0.07 0.18 -0.11 -0.09 0.02 0.11 -0.03 -0.07 0.05 -0.08 -0.25 0.01 0.08 -0.22 -0.02 0.04 0.27 -0.06 -0.02 -0.00 -0.06 0.00 0.02 -0.04 0.20 -0.12 0.01 -0.16 -0.13 0.03 -0.02 0.26 -0.03 -0.15 -0.10 0.03 0.14 -0.12 -0.00 0.05 0.06 0.10 0.01 -0.01 0.01 0.01 -0.07 0.00 -0.02 -0.01 -0.02 -0.03 -0.02 -0.03 -0.28 -0.01 -0.19 0.27 0.07 0.27 -0.06 0.07 0.11 0.01 -0.01 -0.01 -0.01 -0.02 0.02 -0.08 -0.01 0.06 0.03 -0.01 -0.04 -0.02 0.05 -0.02 -0.03 0.00 -0.00 0.04 0.00 -0.06 0.06 -0.07 0.01 0.07 -0.12 -0.08 0.08 -0.02 0.02 -0.17 0.11 0.08 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.02 -0.00 -0.00 0.00 -0.03 0.01 0.03 0.07 -0.02 0.01 0.01 0.01 0.00 0.03 -0.06 -0.02 -0.11 0.03 -0.00 -0.01 0.04 0.01 -0.05 0.01 0.01 -0.03 -0.04 -0.00 -0.05 0.02 0.01 0.09 0.02 -0.01 0.02 -0.02 0.00 0.05 -0.00 -0.00 -0.07 -0.08 -0.12 0.04 -0.00 0.03 -0.10 -0.01 0.00 0.02 0.01 0.02 0.04 0.03 0.03 0.48 -0.03 0.35 -0.18 -0.00 -0.18 -0.14 0.07 0.23 0.28 0.01 -0.33 0.06 -0.01 0.01 -0.08 0.07 0.00 0.06 -0.11 -0.14 -0.06 0.08 0.03 -0.07 -0.01 -0.05 -0.07 -0.01 0.07 -0.06 0.09 0.00 -0.09 0.12 0.12 -0.08 0.01 -0.00 0.23 -0.13 -0.12 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.01 -0.02 -0.00 0.04 -0.01 -0.03 0.00 0.01 -0.02 -0.01 0.03 0.01 -0.00 -0.00 0.02 -0.01 0.05 -0.00 -0.03 0.00 0.01 -0.00 0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.04 -0.03 -0.04 -0.05 -0.01 -0.03 0.01 0.00 -0.00 0.01 -0.00 0.00 0.02 0.01 0.01 0.37 -0.06 0.28 -0.15 0.05 -0.12 0.22 0.03 -0.27 -0.45 -0.02 0.52 0.06 0.04 -0.01 -0.12 0.05 0.01 -0.02 0.13 0.11 0.08 -0.08 -0.09 0.06 0.02 0.07 -0.04 0.00 0.05 -0.04 0.06 -0.00 -0.04 0.06 0.04 0.02 0.00 0.01 0.12 -0.07 -0.07 0.01 -0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.12 -0.05 -0.10 0.03 0.15 -0.08 0.06 -0.15 0.09 -0.10 0.04 0.12 0.02 0.00 -0.01 0.09 0.28 0.01 0.10 -0.27 -0.05 0.02 -0.01 0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.01 -0.08 -0.00 0.00 0.10 0.00 0.04 -0.01 -0.00 0.01 0.03 -0.01 -0.00 -0.02 0.01 0.04 0.03 0.05 -0.04 -0.01 0.00 -0.07 -0.00 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.30 0.05 -0.23 0.24 -0.07 0.19 0.18 0.07 -0.22 -0.23 -0.01 0.27 -0.23 -0.11 0.04 -0.25 0.10 -0.00 0.03 0.06 -0.03 0.10 -0.04 -0.12 0.04 -0.04 0.01 0.05 0.01 -0.04 0.04 -0.05 0.01 0.03 -0.04 -0.04 -0.03 -0.01 -0.01 -0.13 0.08 0.08 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.10 -0.05 -0.08 -0.02 -0.09 0.05 0.05 -0.10 0.06 0.08 -0.04 -0.09 -0.00 -0.02 0.04 0.07 0.22 0.02 -0.07 0.20 0.05 0.00 0.23 -0.02 -0.02 0.02 -0.03 0.01 0.01 -0.03 0.13 -0.19 0.01 -0.11 -0.20 0.02 -0.01 0.21 -0.02 -0.09 -0.04 0.01 0.09 -0.04 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.03 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.26 -0.09 0.23 0.05 0.01 0.02 0.02 0.04 -0.02 -0.16 -0.05 0.22 -0.37 -0.21 0.07 0.39 -0.20 0.02 0.01 0.03 0.02 0.01 0.01 -0.04 -0.02 0.01 0.01 -0.02 0.01 0.04 -0.02 0.04 0.00 -0.02 0.03 0.02 0.06 -0.00 0.02 0.07 -0.04 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.10 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.07 0.01 0.00 0.04 0.00 0.05 0.03 -0.00 -0.06 -0.08 0.03 0.00 -0.09 -0.04 0.02 0.06 0.01 -0.01 0.02 -0.04 0.00 0.04 0.03 -0.01 0.04 0.01 -0.02 -0.01 -0.03 0.01 -0.04 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.37 0.10 -0.29 -0.32 0.01 -0.27 -0.07 0.11 0.23 -0.34 0.01 0.33 0.22 0.07 -0.02 0.20 -0.04 -0.01 0.06 0.07 0.01 -0.02 0.04 -0.07 -0.03 0.02 0.05 0.05 0.05 0.07 -0.00 0.04 0.03 -0.04 0.08 -0.00 -0.21 -0.00 -0.06 -0.16 0.09 0.14 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.04 -0.02 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.03 -0.00 -0.02 0.02 -0.00 -0.04 -0.02 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.02 0.06 -0.07 -0.06 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.11 -0.06 0.12 0.30 -0.09 0.20 -0.26 0.01 0.39 -0.15 0.01 0.15 -0.00 -0.01 0.00 0.02 -0.01 -0.00 -0.04 0.12 0.33 -0.37 0.11 0.22 -0.16 0.34 0.25 -0.01 -0.02 -0.03 0.01 -0.02 -0.01 0.02 -0.04 -0.01 0.08 0.00 0.02 0.04 -0.02 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.01 -0.02 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.04 0.02 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.09 -0.10 0.00 -0.01 -0.01 0.06 -0.03 0.05 0.07 -0.01 0.06 -0.03 -0.03 0.01 0.05 -0.01 -0.04 -0.03 -0.01 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.02 -0.00 0.01 0.00 -0.09 0.17 0.56 -0.05 0.51 0.25 -0.32 0.27 0.23 -0.11 -0.02 -0.03 -0.14 0.10 0.10 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.04 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.05 -0.01 -0.03 0.03 -0.02 -0.05 -0.03 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.04 0.02 0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.15 -0.03 0.10 0.34 -0.06 0.27 -0.20 0.04 0.38 -0.20 0.04 0.15 0.01 -0.01 0.00 0.08 -0.04 -0.01 0.13 -0.06 -0.33 0.29 0.03 -0.32 0.04 -0.31 -0.23 -0.02 -0.02 -0.02 0.01 -0.00 0.00 0.01 -0.05 0.01 0.09 -0.00 0.03 0.04 -0.02 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.02 0.05 0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.03 0.00 0.02 -0.01 0.04 -0.00 -0.09 -0.02 0.01 0.05 -0.04 -0.00 -0.03 -0.02 0.00 0.05 0.03 -0.01 -0.07 0.03 0.04 -0.00 0.01 -0.01 -0.03 0.01 0.00 0.04 -0.02 -0.02 -0.02 -0.00 -0.00 -0.13 0.09 -0.17 0.15 0.04 0.18 0.15 0.01 -0.23 0.04 -0.05 0.02 0.22 0.13 -0.02 0.01 0.05 -0.00 -0.03 -0.01 0.02 0.01 -0.04 0.03 0.01 0.02 0.02 -0.26 -0.11 0.14 -0.19 0.21 -0.09 0.04 -0.06 -0.01 0.52 0.05 0.12 0.31 -0.24 -0.26 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 -0.09 -0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.02 0.01 0.00 -0.00 0.09 -0.01 0.03 0.05 -0.01 -0.05 0.05 -0.03 0.00 0.06 0.03 -0.01 -0.05 0.00 0.01 -0.00 0.03 -0.00 -0.01 -0.03 0.00 -0.05 0.02 0.01 0.00 -0.01 0.02 0.02 -0.00 -0.00 0.03 -0.02 -0.00 -0.01 0.00 0.00 -0.20 0.05 -0.18 -0.39 0.18 -0.25 -0.27 -0.02 0.43 -0.07 0.09 -0.02 -0.16 -0.06 0.01 -0.14 0.03 0.01 0.08 0.06 -0.03 -0.04 0.11 -0.07 0.00 -0.06 -0.03 -0.16 -0.04 0.14 -0.18 0.13 -0.11 0.04 0.04 -0.06 0.30 0.04 0.06 0.19 -0.16 -0.15 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.02 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.01 -0.04 -0.04 0.04 -0.01 0.05 0.01 0.05 -0.03 0.01 0.04 0.00 -0.05 0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.01 0.19 0.02 -0.01 -0.13 0.05 0.02 -0.02 -0.16 0.01 -0.17 0.03 0.01 0.16 0.01 -0.02 0.03 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.04 -0.01 -0.02 0.01 0.01 0.01 -0.00 0.00 0.10 -0.03 0.09 -0.01 -0.02 -0.02 -0.13 -0.00 0.23 -0.04 0.06 -0.02 0.31 0.33 -0.04 -0.49 0.37 0.04 0.03 -0.00 -0.05 0.02 0.02 -0.03 0.01 -0.04 -0.02 0.14 0.06 -0.06 0.10 -0.11 0.04 -0.03 0.04 0.01 -0.22 -0.02 -0.05 -0.13 0.10 0.11 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.04 -0.00 0.00 -0.00 -0.03 -0.06 0.05 0.10 -0.08 0.02 -0.01 -0.04 -0.04 0.03 -0.04 0.02 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.01 0.02 0.01 0.01 -0.03 -0.03 -0.01 -0.03 0.27 0.26 0.29 -0.26 -0.22 -0.38 0.09 0.53 -0.44 0.02 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 0.00 -0.01 0.00 0.00 0.04 0.02 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.03 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 0.04 -0.02 -0.04 0.06 0.01 -0.19 -0.38 -0.18 0.23 -0.34 0.16 0.02 0.01 -0.00 0.02 -0.00 -0.00 0.09 0.30 0.26 -0.15 0.40 -0.32 -0.12 -0.20 -0.26 -0.00 -0.01 -0.03 0.03 0.00 0.03 -0.01 -0.03 0.03 -0.03 -0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.03 -0.02 -0.03 -0.03 0.01 0.01 0.09 0.18 -0.15 -0.07 0.22 0.11 -0.04 -0.03 0.02 0.02 -0.04 0.01 0.01 -0.00 -0.00 0.02 -0.01 -0.00 0.12 0.09 -0.13 -0.08 -0.03 0.11 0.20 -0.01 0.11 0.45 0.21 -0.10 0.35 -0.24 0.21 -0.26 0.25 0.19 0.22 0.03 0.06 0.15 -0.13 -0.14 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.03 -0.01 -0.01 0.02 -0.02 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.03 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.01 0.02 0.02 -0.01 -0.00 0.19 0.16 -0.07 -0.05 0.21 0.13 -0.16 -0.16 -0.00 0.11 -0.19 0.08 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.25 0.15 -0.32 -0.13 -0.12 0.26 0.44 -0.01 0.26 -0.19 -0.08 0.06 -0.19 0.08 -0.14 0.15 -0.08 -0.15 -0.16 -0.02 -0.05 -0.11 0.09 0.10 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.06 0.01 0.04 0.03 0.08 -0.05 0.03 -0.05 0.04 0.06 -0.00 -0.07 -0.12 0.01 0.01 -0.10 0.05 -0.10 -0.10 -0.09 0.14 0.14 0.00 -0.01 0.03 0.02 0.00 0.04 0.04 -0.03 -0.05 0.01 0.01 -0.04 -0.01 -0.00 0.04 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.02 0.04 0.00 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.14 0.15 -0.09 -0.07 -0.18 -0.31 -0.29 0.12 0.13 -0.18 0.10 0.04 0.02 0.00 0.07 -0.04 -0.01 -0.27 -0.43 -0.07 0.28 -0.30 0.10 -0.21 0.17 0.02 0.04 0.01 -0.02 0.04 -0.02 0.03 -0.03 0.01 0.03 -0.03 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.00 0.02 0.00 0.01 -0.01 0.02 -0.03 0.02 0.01 -0.00 -0.01 -0.03 -0.02 0.01 -0.05 0.03 -0.05 -0.02 -0.01 0.02 0.04 -0.00 -0.00 -0.02 -0.05 -0.01 0.00 -0.05 0.01 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.32 0.33 -0.18 -0.10 0.40 0.24 0.22 0.28 0.08 -0.13 0.32 -0.23 0.02 0.01 0.00 0.01 -0.00 -0.00 -0.05 0.07 0.21 -0.06 0.17 -0.14 -0.14 -0.05 -0.14 -0.03 0.01 0.05 -0.08 -0.01 -0.08 0.06 0.02 -0.09 -0.12 -0.01 -0.04 -0.07 0.06 0.07 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 0.01 0.03 -0.02 0.01 -0.01 0.01 0.03 -0.00 -0.03 -0.02 -0.00 0.00 -0.03 0.01 -0.03 -0.06 -0.04 0.07 0.02 0.01 -0.00 0.01 0.04 -0.00 -0.02 -0.04 0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.18 -0.27 0.20 0.09 -0.30 -0.18 0.18 0.21 0.02 -0.06 0.19 -0.20 -0.01 -0.00 0.00 0.01 -0.02 -0.01 0.32 0.41 -0.07 -0.26 0.23 -0.01 0.33 -0.19 0.03 0.01 0.00 0.00 0.01 0.01 0.02 -0.02 0.00 0.02 0.02 -0.00 0.01 0.02 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.16 -0.02 -0.13 0.06 0.13 -0.10 -0.09 0.14 -0.11 0.11 -0.00 -0.13 0.02 -0.04 0.01 0.32 -0.14 0.28 -0.22 -0.15 0.28 -0.03 0.08 0.00 -0.02 -0.03 -0.01 0.00 -0.00 -0.01 -0.09 -0.03 -0.01 0.11 -0.01 -0.03 -0.01 -0.04 0.01 0.10 0.04 -0.01 -0.10 0.03 0.01 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.24 0.26 -0.14 -0.07 0.29 0.18 0.05 0.10 0.03 -0.08 0.07 0.01 -0.21 -0.15 -0.00 0.16 -0.12 -0.04 -0.08 -0.09 0.04 0.06 -0.04 -0.01 -0.10 0.05 -0.01 -0.06 -0.03 -0.01 -0.04 0.01 -0.03 0.05 -0.05 -0.03 -0.07 -0.01 -0.02 -0.04 0.04 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.08 -0.01 -0.06 -0.02 -0.02 0.03 -0.03 0.02 -0.03 -0.06 0.00 0.06 -0.20 -0.00 0.02 0.16 -0.02 0.11 0.12 0.03 -0.12 0.33 0.00 -0.03 0.02 0.02 -0.01 0.02 -0.04 0.01 -0.13 0.09 -0.00 -0.12 -0.10 0.02 0.20 0.00 -0.02 -0.08 -0.09 0.01 -0.08 0.09 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.08 -0.00 0.01 0.00 0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.18 0.20 -0.03 -0.08 -0.13 0.04 0.11 0.14 -0.01 0.22 -0.26 0.38 0.16 -0.05 0.40 -0.15 -0.03 0.04 0.06 -0.01 -0.04 0.05 0.01 0.07 -0.07 -0.05 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.04 -0.01 -0.01 -0.00 0.03 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.00 -0.02 0.00 -0.00 -0.01 0.00 0.04 -0.00 -0.04 -0.00 0.04 -0.02 0.08 0.02 0.03 -0.07 0.02 0.05 0.00 -0.31 0.02 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.10 0.19 -0.01 0.10 0.20 -0.02 -0.02 0.48 -0.04 -0.12 -0.28 0.03 0.13 -0.28 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.02 0.01 -0.00 -0.02 0.01 0.02 0.02 -0.03 0.41 0.00 -0.01 -0.42 -0.02 0.07 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.02 0.00 0.00 0.04 -0.03 0.02 0.03 0.03 -0.03 0.15 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.25 0.02 0.01 -0.24 -0.03 0.04 -0.24 0.00 0.03 0.30 0.12 -0.03 0.31 -0.12 -0.03 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.05 0.07 0.03 -0.03 -0.01 0.04 0.04 0.00 -0.01 0.05 -0.07 -0.42 -0.30 0.05 -0.44 0.28 0.05 0.01 0.01 -0.00 -0.01 0.01 0.00 0.03 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.44 -0.12 -0.10 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.03 0.03 -0.37 0.09 0.07 0.19 0.02 0.10 -0.11 -0.04 -0.10 -0.01 -0.00 0.01 0.01 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.13 0.01 0.13 -0.12 0.15 0.03 0.13 -0.12 -0.13 0.31 0.21 0.27 0.06 -0.31 -0.34 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 0.05 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.02 -0.02 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.16 -0.30 0.16 0.53 0.36 -0.50 -0.35 -0.14 -0.23 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.06 0.06 0.04 0.03 -0.04 0.00 -0.00 0.00 0.02 0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.34 -0.23 0.19 -0.37 -0.39 -0.32 0.24 0.43 -0.39 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.00 0.01 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.23 -0.39 -0.40 -0.38 -0.31 0.42 0.12 -0.09 0.08 -0.23 -0.23 -0.21 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.01 -0.02 -0.03 -0.02 0.05 0.08 -0.07 -0.01 0.01 -0.01 -0.02 -0.01 0.02 0.01 0.00 0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.02 -0.06 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.11 -0.19 -0.19 -0.19 -0.16 0.21 -0.23 0.18 -0.16 0.49 0.49 0.45 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.07 -0.07 -0.06 -0.03 -0.06 0.05 -0.00 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.07 0.02 0.00 -0.00 0.00 -0.01 0.02 0.01 -0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.31 0.50 -0.25 0.36 0.24 -0.34 0.42 0.15 0.29 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.01 -0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.26 0.47 0.47 -0.40 -0.34 0.43 -0.02 0.01 -0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.09 -0.06 0.05 0.02 0.02 0.01 -0.03 -0.06 0.05 0.02 -0.03 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.08 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.02 -0.02 0.03 -0.09 0.07 -0.06 0.06 0.07 0.06 0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.03 0.39 0.41 0.35 0.27 0.48 -0.45 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.05 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.03 -0.04 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.07 -0.07 0.04 0.03 -0.04 -0.42 0.34 -0.28 -0.13 -0.15 -0.13 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.50 -0.35 0.27 0.13 0.15 0.11 -0.09 -0.14 0.13 -0.02 0.04 -0.02 -0.00 -0.00 0.00 -0.04 -0.02 -0.03 -0.01 0.02 0.03 -0.02 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 0.02 -0.05 0.00 -0.00 0.00 0.01 -0.02 -0.02 0.01 0.01 -0.01 -0.03 0.02 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 -0.03 0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 0.30 -0.54 0.26 0.04 0.04 -0.06 0.57 0.23 0.38 -0.00 0.01 0.02 -0.03 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.02 0.01 0.01 -0.02 -0.02 -0.01 -0.01 0.01 -0.04 0.03 -0.03 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 0.02 0.03 0.16 -0.44 -0.51 0.53 0.28 0.39 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 0.02 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.04 -0.04 0.02 0.01 -0.02 0.47 -0.39 0.31 0.16 0.18 0.16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.43 -0.30 0.23 0.17 0.19 0.15 -0.06 -0.09 0.08 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.03 0.02 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.06 -0.07 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.18 0.45 0.52 0.52 0.26 0.37 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 -0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.50 0.86 -0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.08 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.46 0.88 -0.08 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 9 9 8 8 8 8 7 7 7 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 1 298.150 1.00000 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 9 9 9 8 8 8 8 7 7 7 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 18.99840 18.99840 18.99840 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 333.09364 0.99999 6.3E-4 0.00371 -6.2E-4 1.0 -9.9E-4 -0.00371 9.8E-4 0.99999 asymmetric 1 0.01907 0.00832 0.00683 0.39726 0.17330 0.14231 711149.5 35.52 42.41 62.15 87.47 99.54 118.62 130.99 138.97 162.60 180.60 226.96 237.51 250.56 261.16 268.96 298.07 321.73 355.38 403.93 430.40 450.08 463.97 527.57 556.79 562.87 613.88 635.43 643.76 657.85 671.24 746.00 760.09 809.27 852.20 891.65 946.91 954.62 1017.27 1039.84 1083.09 1087.38 1104.43 1136.79 1151.89 1191.45 1214.74 1274.76 1329.76 1342.02 1347.15 1348.55 1380.98 1412.67 1431.80 1460.49 1501.53 1518.71 1533.99 1570.12 1576.69 1615.96 1629.68 1664.30 1695.56 1813.85 1835.05 1871.42 1876.38 1878.09 1916.97 1952.19 1968.47 2009.86 2013.87 2022.33 2032.31 2070.26 2072.00 2074.80 2101.09 2115.99 2122.97 2127.62 2142.92 2150.46 2156.35 2171.97 2233.21 2271.27 2378.21 2447.07 4347.99 4370.88 4391.03 4396.10 4438.56 4461.03 4464.66 4478.29 4480.10 4495.61 4506.38 4616.47 4632.89 4636.96 0.270863 0.292908 0.293852 0.218299 -1268.411513 -1268.389468 -1268.388524 -1268.464077 183.803 81.096 159.015 0.000 0.000 0.000 0.889 2.981 43.305 0.889 2.981 34.750 182.025 75.134 80.960 1 0.593 1.985 6.216 2 0.593 1.984 5.865 3 0.595 1.980 5.107 4 0.597 1.973 4.431 5 0.598 1.969 4.176 6 0.600 1.961 3.832 7 0.602 1.956 3.638 8 0.603 1.952 3.522 9 0.607 1.939 3.216 10 0.610 1.928 3.013 11 0.621 1.894 2.577 12 0.623 1.885 2.491 13 0.627 1.874 2.390 14 0.630 1.865 2.313 15 0.632 1.858 2.258 16 0.641 1.830 2.068 17 0.649 1.805 1.930 18 0.661 1.768 1.752 19 0.680 1.709 1.529 20 0.692 1.675 1.422 21 0.701 1.649 1.347 22 0.707 1.630 1.298 23 0.740 1.541 1.094 24 0.755 1.498 1.012 25 0.759 1.489 0.996 26 0.788 1.412 0.870 27 0.801 1.379 0.821 28 0.807 1.367 0.804 29 0.815 1.345 0.774 30 0.824 1.324 0.747 31 0.873 1.209 0.613 32 0.883 1.187 0.591 33 0.918 1.112 0.519 34 0.950 1.048 0.463 35 0.980 0.990 0.417 0.150459e+25 24.177417 55.670561 0.718120e+09 8.856197 20.392147 0.100000e+01 0.000000 0.000000 0.238948e+09 8.378303 19.291756 0.876833e+07 6.942917 15.986657 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8424 0.3101 -0.0787 2.8604 -134.6445 -163.5528 -134.2158 1.2794 0.0656 -1.0841 9.4932 -19.4151 9.9219 1.2794 0.0656 -1.0841 42.0319 0.2466 -1.2406 -44.8617 1.9379 -8.5010 -9.8637 7.4154 8.4579 -9.8749 -6262.0663 -2770.2758 -969.1160 2.1634 5.4759 20.9877 31.2920 -22.6513 -5.3515 -1394.0866 -1178.8170 -569.1690 16.9340 -30.4978 36.5191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1268.682376 5.916E-9 1.08E-5 0.2708626 0.2929081 -1268.3894679 -1268.3885238 -1268.4640768 7.0649509,-14.467823,7.4028722,0.8933308,-0.0199733,-0.1904549 C01 [X(C13H14F3N3O4)] -1.1157911 -0.1168271 -0.0882396 -0.9312929 0.0412904 -0.3277323 0.0645485 -0.3850114 0.1104983 -0.5608412 0.1137364 -1.2137168 -0.9070765 -0.3751275 0.0589111 -0.4735656 -0.9706476 0.1679735 0.0134031 0.1584015 -0.4449985 -0.9589573 0.3404715 0.1719505 0.4473069 -0.7907448 -0.2677856 0.1620836 -0.2664419 -0.5720325 -1.2181032 -0.4435441 0.6595799 -0.3402387 -0.9690529 0.1130227 0.6059421 -0.0156229 -0.8328056 -0.534388 -0.2034758 -0.2901841 -0.3206202 -1.7772373 -0.7072302 -0.3873015 -0.5478715 -0.9712666 -0.787576 0.3559912 0.4050088 0.5018113 -1.6584216 -0.6137482 0.4877671 -0.4841163 -0.8136525 -0.7998694 0.4476829 -0.6458264 0.2485946 -0.9406026 0.1668475 -0.5948365 0.1158661 -1.2114455 -2.4080532 0.0200107 -0.2767774 -0.0773972 -0.6352679 -0.0793604 -0.0381611 -0.2583319 -0.5613754 1.6558253 0.382802 -1.1242098 -0.0223618 2.928679 0.5436047 -1.018215 0.5932828 1.3642136 1.0068991 -0.5272432 1.0104213 -0.0570927 3.0339029 0.5281764 0.9546214 0.4459801 1.9108573 2.7416448 -0.0652613 0.3166923 0.0887333 0.3305761 -0.1354366 0.3132965 0.3026086 0.1657208 0.642515 -0.3045064 -0.2358058 -0.6870511 0.5583931 0.1048993 -0.4436857 0.1038919 0.3697391 0.416546 0.2760515 0.284364 0.7503888 0.5282789 0.1788831 0.2148187 0.0877948 0.585931 -0.8365165 -0.6989848 -0.1004501 0.5241169 -0.5137239 0.0410009 0.2832866 -0.139715 -0.0626939 -0.7027309 0.7353529 -0.0814802 -0.5644291 -0.5297436 -0.0940177 -0.4874911 0.0557615 -0.1703434 -0.9692472 0.0289809 -0.0816646 -0.0299094 -1.2447359 -0.0545638 0.051299 -0.0490333 -0.2608036 0.6578004 0.959784 0.1490697 0.3115397 0.4334933 0.0926702 0.0256231 -0.0099885 0.0410753 0.6590078 -0.9328178 0.0094878 -0.2839299 0.3912865 0.0182931 0.0857593 -0.2677535 0.043085 0.3792865 -0.0498091 0.1006419 0.0126886 0.0045216 -0.3120772 0.205221 -0.3007921 0.1115501 0.0342626 -0.0252795 -0.0870834 -0.156804 0.0085985 -0.001507 -0.1464701 0.0266264 -0.040197 3.3047998 -0.0014289 0.1649437 -0.0122602 2.0418315 -0.0151873 0.3448479 0.0116897 2.2644753 -0.0853416 0.0867402 -0.0418583 0.070567 -0.0195855 0.135512 -0.0184749 0.1218964 0.0273483 -0.3012064 0.1156065 -0.1004371 0.0168128 -0.2406531 -0.1919912 -0.0068591 -0.2173528 -0.2209459 -0.0322583 0.0746006 0.0193258 0.1141316 -0.0812766 0.0488383 0.0478776 0.1550587 -0.0102795 -0.1443984 -0.0774189 -0.0686639 -0.0322568 0.0505509 -0.0494097 0.0077849 -0.0587168 0.0016604 -0.0940373 0.1289055 0.0369365 0.0515565 0.0109258 -0.0511059 0.0058492 -0.0333456 0.0338029 -0.0398179 -0.1199339 -0.0134649 -0.148741 -0.0633866 0.032607 0.0010228 0.1219189 -0.0377756 0.1611892 0.029791 -0.0011809 0.0211224 0.1431656 0.0077737 -0.0270033 -0.0198916 0.1843318 0.1528748 -0.0241567 -0.0070382 -0.0229014 0.1441139 -0.0034617 0.0270316 -0.0244644 0.1918297 -0.0572321 0.1047095 0.0443584 0.1259646 0.0317597 -0.0075571 0.0828325 -0.0465375 0.0459325 -0.0235844 -0.0998238 0.0727494 -0.0594223 -0.0197877 0.1138382 0.0296405 0.098598 0.018939 0.0140093 -0.0592871 -0.0940659 -0.0204911 -0.0233317 -0.1065018 -0.152719 -0.1010654 -0.0546548 0.1153246 0.0599257 0.0131036 0.115887 -0.0297215 -0.0006666 -0.023619 -0.0400096 0.0392939 -0.0047352 -0.0637146 -0.1231601 -0.0683973 0.0244217 -0.0605707 -0.1677697 0.0080129 -0.0467491 -0.0949379 -0.0881926 0.1218306 -0.058997 0.0599727 0.0674756 0.0807593 0.0814861 0.0095606 0.0657922 0.0063541 -0.001324 0.0591387 0.0594828 0.1698703 -0.0394455 0.1673007 0.0349996 -0.0764166 -0.0350453 0.0630325 -0.0880423 0.1089778 0.1103939 0.0821247 0.1111393 0.0813899 381.3685706|-8.1682346|331.0142683|22.4528254|13.0089204|219.1957282 -0.000002553 0.000009359 -0.000001587 -0.000008322 -0.000002198 0.000000722 -0.000011471 0.000019477 0.000008695 0.000000875 0.000000778 0.000003277 0.000003649 0.000020368 0.000011496 0.000005502 -0.000001313 -0.000000354 -0.000020829 0.000002492 -0.000027090 -0.000004888 -0.000003088 0.000013852 0.000007011 0.000006942 0.000007079 0.000010462 -0.000032116 0.000010659 0.000027342 0.000022613 0.000001183 0.000008106 -0.000017944 -0.000016154 -0.000007507 0.000010666 -0.000006681 -0.000005068 -0.000024934 -0.000002019 -0.000019947 0.000022716 -0.000005645 -0.000034631 0.000010725 -0.000004308 0.000000590 0.000015200 0.000002819 0.000015316 -0.000020759 -0.000004531 -0.000005810 -0.000009869 0.000005220 0.000005646 -0.000007776 0.000007178 0.000042099 0.000002734 -0.000007722 -0.000001154 -0.000000293 -0.000008382 0.000001533 -0.000002467 0.000007621 -0.000000035 -0.000000440 -0.000000275 -0.000006794 0.000005653 -0.000000200 0.000000406 -0.000005214 0.000000910 0.000001639 -0.000007419 0.000000076 0.000005075 0.000001895 -0.000001451 -0.000003206 0.000009262 0.000003123 -0.000003136 -0.000005471 -0.000001821 -0.000001469 -0.000003138 -0.000002584 0.000000039 -0.000007806 -0.000000440 0.000002972 0.000001358 0.000003725 0.000001365 0.000001855 0.000004105 0.000000350 -0.000003267 0.000002273 -0.000001887 -0.000004361 -0.000002052 -0.000001272 -0.000004221 -0.000000716 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1154,-.1367,1.7316;4.3958,1.2148,.0558;4.464,-.939,-.2554;-1.2612,-2.7495,.4135;-.0236,3.4241,.4893;.2907,-3.3851,-.9554;-1.0939,2.6482,-1.2261;-1.8549,-.0235,-.3913;-.2741,-2.5283,-.2785;-.3483,2.5064,-.2616;-.5034,-.0093,-.2367;-2.7275,.9323,.318;-2.5146,-.9076,-1.373;.3117,-1.1809,-.2544;.2491,1.1855,-.0336;2.3444,.0333,.1564;1.6885,-1.1645,-.1001;1.6139,1.2123,.2077;-3.8806,.2432,1.0201;-3.2736,-.1162,-2.438;3.8196,.0443,.4142;-3.5182,-.7643,2.0747;-5.1392,.5778,.7283;-3.1015,1.697,-.365;-2.129,1.4298,1.0843;-1.7521,-1.4994,-1.8757;-3.1823,-1.599,-.8531;2.2316,-2.0996,-.1225;2.1044,2.1639,.3609;-4.1183,.4331,-2.021;-2.6103,.5888,-2.945;-3.6632,-.8194,-3.1789;-2.9989,-1.6193,1.6355;-2.8334,-.3228,2.8076;-4.4045,-1.1274,2.5986;-5.3691,1.3057,-.0431;-5.9774,.1368,1.2587; Gaussian 16 21-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H14F3N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1154,-.1367,1.7316;4.3958,1.2148,.0558;4.464,-.939,-.2554;-1.2612,-2.7495,.4135;-.0236,3.4241,.4893;.2907,-3.3851,-.9554;-1.0939,2.6482,-1.2261;-1.8549,-.0235,-.3913;-.2741,-2.5283,-.2785;-.3483,2.5064,-.2616;-.5034,-.0093,-.2367;-2.7275,.9323,.318;-2.5146,-.9076,-1.373;.3117,-1.1809,-.2544;.2491,1.1855,-.0336;2.3444,.0333,.1564;1.6885,-1.1645,-.1001;1.6139,1.2123,.2077;-3.8806,.2432,1.0201;-3.2736,-.1162,-2.438;3.8196,.0443,.4142;-3.5182,-.7643,2.0747;-5.1392,.5778,.7283;-3.1015,1.697,-.365;-2.129,1.4298,1.0843;-1.7521,-1.4994,-1.8757;-3.1823,-1.599,-.8531;2.2316,-2.0996,-.1225;2.1044,2.1639,.3609;-4.1183,.4331,-2.021;-2.6103,.5888,-2.945;-3.6632,-.8194,-3.1789;-2.9989,-1.6193,1.6355;-2.8334,-.3228,2.8076;-4.4045,-1.1274,2.5986;-5.3691,1.3057,-.0431;-5.9774,.1368,1.2587; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/ethalfluralin/gaussian/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ethalfluralin CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 16 16 16 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 613 A 590 A 590 940 613 86 86 2103.9195745782 37 37 37 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 -0.0461559512 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171101 0.000000 2.171011 2.177241 0.000000 6.121399 6.916983 6.041729 0.000000 5.599487 4.959828 6.303161 6.296912 0.000000 5.692153 6.247685 4.887720 2.164761 6.967938 0.000000 6.606120 5.816747 6.685835 5.643674 2.165747 6.196060 0.000000 6.337526 6.387835 6.386295 2.903620 4.001980 4.027652 2.900702 0.000000 5.387706 5.994159 4.997521 1.225620 6.007010 1.229336 5.326017 2.964088 0.000000 5.557302 4.926975 5.918524 5.377170 1.229417 5.966596 1.227344 2.947478 5.035352 0.000000 5.022332 5.058271 5.053677 2.916407 3.542023 3.541653 2.896545 1.360383 2.529783 2.520663 0.000000 7.068677 7.133684 7.453030 3.964188 3.680991 5.419518 2.827908 1.475873 4.283827 2.911100 2.478059 0.000000 7.361368 7.368809 7.067570 2.855711 5.332678 3.765916 3.831910 1.476625 2.974026 4.193322 2.478514 2.507998 0.000000 4.416185 4.745013 4.159321 2.319612 4.676697 2.313154 4.193016 2.460126 1.469476 3.745897 1.427307 3.745617 3.051852 0.000000 4.451133 4.147743 4.725216 4.238475 2.315073 4.662791 2.316294 2.452850 3.758436 1.467591 1.426529 3.007960 3.716561 2.377407 0.000000 2.376208 2.369412 2.367994 4.561834 4.149244 4.140006 4.535571 4.235299 3.688827 3.679940 2.875174 5.153516 5.180223 2.403122 2.398762 0.000000 3.209597 3.607598 2.788960 3.387698 4.932960 2.759815 4.852415 3.733913 2.396532 4.201207 2.481424 4.906333 4.399096 1.385505 2.756528 1.389519 0.000000 3.224878 2.786053 3.600760 4.899356 2.766405 4.923365 3.383739 3.730738 4.218122 2.396898 2.484468 4.351771 4.902713 2.763362 1.386196 1.387924 2.397752 0.000000 8.036611 8.388842 8.523890 4.023150 5.027600 5.870876 4.312175 2.483285 4.730232 4.386610 3.612289 1.515734 2.986144 4.607353 4.364948 6.288186 5.852466 5.638129 0.000000 8.484225 8.173656 8.081432 4.371997 5.627211 5.058380 3.723078 2.491952 4.413450 4.491349 3.539873 2.998836 1.528535 4.330716 4.459159 6.189900 5.584424 5.714101 3.529265 0.000000 1.362265 1.352962 1.352946 5.798256 5.118513 5.107863 5.797736 5.731823 4.884296 4.887763 4.372095 6.607756 6.650014 3.775405 3.775108 1.497580 2.503498 2.504424 7.726606 7.646800 0.000000 7.667058 8.403833 8.317169 3.434374 5.680588 5.527948 5.330833 3.065410 4.378813 5.119056 3.873180 2.567058 3.593669 4.501838 4.737039 6.219863 5.656843 5.807845 1.502914 4.565548 7.566708 0.000000 9.336218 9.579870 9.771863 5.119484 5.859037 6.929890 4.946757 3.521612 5.859305 5.258565 4.771406 2.471918 3.675633 5.811261 5.475730 7.525182 7.095005 6.802762 1.334582 3.739993 8.980192 2.498352 0.000000 7.735706 7.524479 8.012245 4.874839 3.631253 6.138672 2.382505 2.124825 5.084806 2.871543 3.110907 1.091391 2.853856 4.465845 3.405524 5.718167 5.585842 4.774624 2.153852 2.759479 7.158192 3.490571 2.569125 0.000000 6.470345 6.608805 7.132525 4.320854 2.960375 5.761843 2.809523 2.089200 4.578740 2.478150 2.541332 1.092193 3.413262 3.816344 2.639058 4.777292 4.765098 3.850268 2.116720 4.013275 6.144459 2.779450 3.148683 1.765616 0.000000 7.021213 6.992441 6.448190 2.654070 5.729135 2.928434 4.249472 2.095780 2.407172 4.541294 2.542880 3.417201 1.088318 2.643746 3.821882 4.822925 3.886195 4.798295 3.994126 2.131696 6.218611 4.389263 4.750608 3.784232 4.181410 0.000000 7.878781 8.134532 7.697936 2.572652 6.083696 3.906709 4.747515 2.111208 3.106735 5.023557 3.175439 2.825905 1.092760 3.569476 4.494341 5.850489 4.947743 5.659637 2.718456 2.172268 7.302967 3.062929 3.326951 3.332932 3.746534 1.761016 0.000000 3.292278 3.962387 2.519515 3.592952 5.997659 2.472573 5.900725 4.591514 2.546866 5.281176 3.444238 5.829171 5.050871 2.132526 3.837949 2.153994 1.081637 3.385112 6.644832 6.293003 2.721408 6.298531 7.888057 6.550927 5.738282 4.393644 5.485886 0.000000 3.348972 2.498847 3.946562 5.955771 2.476509 5.984476 3.603141 4.585521 5.299321 2.553543 3.446845 4.986572 5.811708 3.844450 2.134295 2.153809 3.385800 1.081538 6.320136 6.477282 2.727162 6.566992 7.424326 5.276916 4.357008 5.770220 6.601697 4.292684 0.000000 9.066456 8.798481 8.868786 4.921292 5.658142 5.929056 3.832107 2.826198 5.156068 4.648354 4.055490 2.766702 2.188460 5.034933 4.856926 6.831399 6.321449 6.199329 3.056281 1.090525 8.312158 4.309205 2.936323 2.318155 3.820156 3.058564 2.523840 7.095108 6.884131 0.000000 8.223883 7.647336 7.721005 4.923809 5.150199 5.307226 3.081368 2.732540 4.720723 3.999326 3.483073 3.283097 2.172480 4.348460 4.124085 5.871720 5.444903 5.307692 4.177865 1.092717 7.274953 5.277555 4.459606 2.850524 4.144100 2.498161 3.080549 6.215997 5.969810 1.775329 0.000000 9.224153 8.918938 8.637791 4.732847 6.686554 5.211489 4.736928 3.416672 4.776916 5.528144 4.392823 4.021471 2.142014 4.947989 5.405348 6.924068 6.183672 6.591163 4.336767 1.093258 8.345564 5.255890 4.404179 3.816528 5.058372 2.410980 2.499669 6.762319 7.395632 1.765390 1.773796 0.000000 7.267740 8.075167 7.728650 2.406274 5.966763 4.544446 5.479857 2.821876 3.451693 5.257970 3.510580 2.884447 3.129189 3.837138 4.604554 5.785276 5.019002 5.597649 2.150627 4.350579 7.123960 1.092559 3.198645 3.874325 3.218356 3.727906 2.495382 5.538877 6.479227 4.340014 5.099736 4.925354 0.000000 7.034097 7.886570 7.938112 3.754045 5.225785 5.770488 5.303128 3.358601 4.575904 4.858012 3.846390 2.790069 4.233327 4.472580 4.455265 5.828004 5.441604 5.375346 2.147625 5.268056 7.079974 1.095923 3.232841 3.770512 2.556912 4.948482 3.892442 6.115337 6.045804 5.053526 5.828630 6.064091 1.755652 0.000000 8.621014 9.454982 9.318286 4.157690 6.660165 6.306590 6.312134 4.081472 5.225016 6.151281 4.950464 3.500810 4.403780 5.512244 5.825281 7.270445 6.663999 6.885580 2.155154 5.260060 8.589562 1.091671 2.635421 4.296278 3.743079 5.214691 3.691893 7.237932 7.629253 4.884466 6.074154 5.832956 1.773520 1.777483 0.000000 9.756304 9.765774 10.088241 5.790332 5.774556 7.407372 4.634512 3.773270 6.380802 5.167005 5.043942 2.692176 3.849075 6.204729 5.619470 7.820301 7.477576 6.988068 2.115339 3.485496 9.286142 3.492241 1.085215 2.323561 3.432869 4.930512 3.724962 8.329049 7.533442 2.497632 4.067613 4.154449 4.122032 4.148241 3.718696 0.000000 10.107515 10.498132 10.605223 5.593490 6.844413 7.522916 6.027378 4.443285 6.480225 6.293890 5.676379 3.475535 4.472927 6.601325 6.445038 8.395096 7.893319 7.738722 2.112935 4.586942 9.833727 2.743187 1.085515 3.652621 4.063549 5.509495 3.909574 8.619523 8.380330 3.781633 5.404819 5.095284 3.478081 3.534752 2.422211 1.852321 0.000000 C13H14F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3325,.0473,1.5476;-4.5311,-1.2233,-.2017;-4.5917,.9428,-.4131;1.0907,2.7252,.6046;-.1293,-3.4463,.3302;-.3985,3.4236,-.8028;1.0164,-2.5886,-1.2952;1.7296,.0412,-.3003;.1372,2.5362,-.1419;.2267,-2.4937,-.3605;.3725,.0182,-.2091;2.5716,-.9465,.4024;2.431,.9715,-1.2074;-.4447,1.1885,-.2089;-.3848,-1.1856,-.098;-2.4903,-.0459,.0496;-1.8271,1.1634,-.1193;-1.7591,-1.2252,.0785;3.689,-.2904,1.1889;3.2407,.2325,-2.2726;-3.9758,-.0706,.2382;3.2751,.6655,2.2723;4.9607,-.6095,.94;2.9791,-1.6775,-.2981;1.94,-1.4805,1.1157;1.6906,1.5859,-1.7162;3.0718,1.6381,-.625;-2.3716,2.098,-.1223;-2.2532,-2.1835,.1636;4.0671,-.3353,-1.8436;2.6038,-.4484,-2.8425;3.6618,.9705,-2.9605;2.7738,1.5399,1.8506;2.5587,.1889,2.951;4.1352,1.0041,2.8531;5.2282,-1.2996,.1464;5.7721,-.1933,1.5289; 0.3972570 0.1732978 0.1423106 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= 590 RedAO= T EigKep= 2.33D-06 NBF= 590 NBsUse= 586 1.00D-06 EigRej= 5.81D-07 NBFU= 586 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= 610 610 610 610 610 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1268.68237603036 -1268.68237603036 -0.000000000001 -1268.68237603039 -0.000000000027 -1268.68237603 3 1.264144638803e+03 -7.181731737723e+03 2.545009929437e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323857732 LenY= 11323481350 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. PT704S 2023-02-21T16:42:12.000 -24.72739 -24.72735 -24.72227 -19.18491 -19.18464 -19.18429 -19.18351 -14.57847 -14.57765 -14.36250 -10.44612 -10.28073 -10.26049 -10.25962 -10.22905 -10.22886 -10.22453 -10.21198 -10.20955 -10.18631 -10.15947 -10.15789 -10.15688 -1.33126 -1.26135 -1.26021 -1.24573 -1.23966 -1.08604 -1.08498 -0.98544 -0.91656 -0.85856 -0.83802 -0.81029 -0.77060 -0.74632 -0.73238 -0.72670 -0.69352 -0.68355 -0.65686 -0.62743 -0.61916 -0.61000 -0.60623 -0.60281 -0.57529 -0.57082 -0.55301 -0.55066 -0.54837 -0.54751 -0.53457 -0.52308 -0.50807 -0.49790 -0.49074 -0.48657 -0.47715 -0.46238 -0.45213 -0.45086 -0.44676 -0.43268 -0.42887 -0.42258 -0.41831 -0.41328 -0.40608 -0.39657 -0.38417 -0.37416 -0.37021 -0.35768 -0.35243 -0.35082 -0.34494 -0.34313 -0.34067 -0.33635 -0.32940 -0.31301 -0.29866 -0.26149 -0.23752 -0.11736 -0.11131 -0.04893 -0.04153 -0.00480 0.00480 0.01620 0.02534 0.02649 0.03274 0.03988 0.04060 0.04402 0.04994 0.05360 0.05854 0.06375 0.06482 0.07324 0.07824 0.08155 0.08439 0.08673 0.08908 0.09467 0.09876 0.10035 0.10297 0.10649 0.11271 0.11684 0.11817 0.12553 0.12641 0.13028 0.13393 0.13758 0.14054 0.14725 0.14939 0.15298 0.15990 0.16106 0.16500 0.16719 0.17087 0.17148 0.17313 0.17882 0.17931 0.18651 0.18791 0.18996 0.19188 0.19518 0.19802 0.19988 0.20160 0.20666 0.21094 0.21513 0.21546 0.22418 0.22566 0.22710 0.23267 0.23376 0.23579 0.23885 0.24064 0.24600 0.24641 0.25160 0.25611 0.25670 0.26125 0.26547 0.26950 0.27272 0.27671 0.28077 0.28410 0.29075 0.29482 0.29808 0.30182 0.30418 0.30977 0.31190 0.31417 0.32152 0.32479 0.32711 0.33287 0.33780 0.33919 0.34200 0.34732 0.34974 0.35208 0.35566 0.35833 0.36484 0.36917 0.37368 0.37553 0.37912 0.38323 0.38446 0.39114 0.39203 0.39723 0.40155 0.41066 0.41539 0.41740 0.42496 0.43031 0.43647 0.44329 0.44643 0.44931 0.45310 0.45973 0.46948 0.47308 0.47763 0.48101 0.48930 0.49516 0.49887 0.50849 0.51129 0.51891 0.52890 0.53667 0.55596 0.56794 0.58080 0.58400 0.58622 0.58881 0.60140 0.60492 0.60856 0.61889 0.62731 0.63155 0.64049 0.64174 0.65242 0.65883 0.66274 0.67251 0.67640 0.68025 0.68640 0.69155 0.69732 0.69880 0.70550 0.71550 0.71844 0.72490 0.72777 0.73241 0.74270 0.75127 0.75590 0.76160 0.76776 0.77466 0.78126 0.79104 0.79402 0.80442 0.82446 0.83740 0.83953 0.85548 0.86352 0.86991 0.88775 0.89397 0.89985 0.90980 0.91828 0.92990 0.93126 0.93871 0.94609 0.95545 0.96321 0.97835 0.98776 0.99125 1.00616 1.01340 1.02726 1.03231 1.04191 1.05383 1.06206 1.07211 1.07332 1.08711 1.08964 1.09934 1.11335 1.14417 1.14919 1.15286 1.17311 1.18097 1.18646 1.18817 1.20154 1.20642 1.21236 1.21575 1.23677 1.24314 1.25783 1.27524 1.28194 1.29703 1.30289 1.33239 1.34856 1.35172 1.36592 1.37311 1.39273 1.41028 1.41473 1.41869 1.42420 1.42798 1.43174 1.44186 1.44563 1.44862 1.46726 1.47470 1.48564 1.49083 1.49412 1.49978 1.50943 1.51661 1.51957 1.54077 1.54570 1.55125 1.55427 1.55916 1.56902 1.57740 1.58335 1.58615 1.60179 1.60584 1.61369 1.62991 1.63533 1.64609 1.65024 1.66165 1.67104 1.67944 1.68830 1.69902 1.69987 1.70909 1.71822 1.72721 1.73431 1.74564 1.75021 1.76012 1.76559 1.78185 1.78606 1.79541 1.79946 1.81440 1.81651 1.82504 1.83748 1.85551 1.85844 1.87757 1.89192 1.89931 1.90210 1.91371 1.93331 1.94610 1.95871 1.97599 1.99054 1.99795 2.01952 2.03378 2.04366 2.04951 2.06112 2.07387 2.07642 2.11024 2.11885 2.12327 2.13531 2.15061 2.16290 2.16684 2.18343 2.19431 2.20380 2.21613 2.22756 2.26155 2.26452 2.26893 2.30067 2.30309 2.31578 2.32024 2.36020 2.37057 2.38001 2.41257 2.43319 2.43880 2.44136 2.45240 2.46855 2.48446 2.50678 2.52249 2.53045 2.53843 2.55529 2.55970 2.57213 2.58436 2.60442 2.61381 2.62855 2.63550 2.64734 2.66239 2.67203 2.68020 2.69556 2.70253 2.72022 2.73027 2.73866 2.75577 2.76495 2.76640 2.77440 2.79238 2.79702 2.80822 2.81580 2.82760 2.83445 2.83762 2.85407 2.85942 2.86992 2.87462 2.88467 2.89064 2.89563 2.90986 2.91907 2.92883 2.95275 2.97863 2.98758 3.00201 3.01479 3.02470 3.04846 3.05407 3.08105 3.09802 3.12476 3.14131 3.16297 3.18788 3.23148 3.24439 3.26369 3.29121 3.29902 3.31930 3.33479 3.35368 3.38639 3.39168 3.43557 3.45344 3.53762 3.53894 3.55650 3.55829 3.60075 3.61218 3.68881 3.70442 3.70672 3.72747 3.73857 3.74616 3.75312 3.75740 3.76327 3.77075 3.77111 3.77939 3.79885 3.80331 3.82572 3.83412 3.84217 3.87708 3.88339 3.90525 3.91383 3.91648 3.92847 3.95052 3.95906 4.08912 4.11394 4.12264 4.14444 4.15921 4.19383 4.23296 4.27318 4.35236 4.52029 4.52121 4.65112 4.71847 4.73139 4.80633 4.84768 4.90152 4.92420 5.04523 5.05939 5.06989 5.08523 5.08754 5.10629 5.10908 5.20457 5.21614 5.67914 5.71064 6.23084 6.23676 6.32276 6.34142 6.36347 6.38002 6.38618 6.40106 6.46474 6.72217 6.72884 23.48146 23.60020 23.75232 23.86468 23.87858 23.92328 23.93592 23.97051 23.99593 24.02687 24.05493 24.13763 24.26990 35.36671 35.39710 35.62098 49.87317 49.87954 49.96897 49.97221 66.74607 66.75482 66.80810 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 F F F O O O O N N N 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 -0.085718 -0.125473 -0.122753 -0.010372 -0.032543 -0.041911 -0.036759 0.568961 -0.195076 -0.145082 0.093753 -0.598470 -0.269419 0.111190 -0.003165 -0.955255 -0.293336 -0.378623 0.304156 -0.568542 1.350508 -0.627573 -0.518399 0.198224 0.231165 0.216970 0.195319 0.212438 0.209578 0.158488 0.166869 0.170315 0.174741 0.173105 0.162766 0.154658 0.155266 -0.00000 2.8424 0.3101 -0.0787 2.8604 -134.6445 -163.5528 -134.2158 1.2794 0.0656 -1.0841 9.4932 -19.4151 9.9219 1.2794 0.0656 -1.0841 42.0318 0.2466 -1.2406 -44.8617 1.9380 -8.5010 -9.8637 7.4154 8.4580 -9.8749 -6262.0670 -2770.2759 -969.1160 2.1635 5.4758 20.9877 31.2920 -22.6513 -5.3515 -1394.0866 -1178.8170 -569.1690 16.9340 -30.4978 36.5191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-02-21T00:00:00.000 0 Wavefunction ethalfluralin CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1268.682376 RMSD=7.083e-10 Dipole=-1.1157919,-0.1168269,-0.0882392 Quadrupole=7.0649426,-14.4678224,7.4028798,0.8933382,-0.0199736,-0.1904575 PG=C01 [X(C13H14F3N3O4)] 0 4.1153916002 -0.1367410952 1.7315922058 0 4.395762973 1.2147942428 0.0557566839 0 4.4639552489 -0.9390187735 -0.2554007242 0 -1.2611881753 -2.7494952433 0.4134759639 0 -0.0235945228 3.4241353202 0.4893328899 0 0.2906688732 -3.385127354 -0.9554296046 0 -1.0939362909 2.6481768785 -1.2261019898 0 -1.8549218735 -0.0235491684 -0.3913251176 0 -0.2740566832 -2.5283347334 -0.2784814247 0 -0.3482886733 2.5064413308 -0.2615851492 0 -0.5034347291 -0.0093194435 -0.2366613541 0 -2.7274991219 0.932299101 0.3180163024 0 -2.5146240604 -0.9076080169 -1.372983619 0 0.3116704069 -1.1808541935 -0.2544153101 0 0.2490876196 1.1854532475 -0.0336491225 0 2.3444215305 0.0332793632 0.1564347608 0 1.6884631809 -1.164487887 -0.1001466482 0 1.6138551824 1.2122539386 0.2076618538 0 -3.8806374993 0.2432072987 1.0200656174 0 -3.2735504954 -0.1162367869 -2.4379625219 0 3.8196094065 0.0442954616 0.4142065063 0 -3.5182310251 -0.7643166938 2.0747250102 0 -5.1392172089 0.5778006065 0.7282892514 0 -3.101450598 1.6970183315 -0.3649903957 0 -2.128978949 1.429831507 1.0842536761 0 -1.7521216047 -1.4994479871 -1.8757272497 0 -3.1823141453 -1.5989901567 -0.8530750515 0 2.231612817 -2.0995962504 -0.1225040057 0 2.1044021716 2.1638797433 0.3609438443 0 -4.1182973611 0.4331446655 -2.0210357842 0 -2.61034981 0.588848732 -2.944964129 0 -3.6631852479 -0.8194037132 -3.1788768069 0 -2.9988754288 -1.6193085588 1.6354720985 0 -2.8334278993 -0.3227630367 2.8076118178 0 -4.4045164392 -1.1273940975 2.5985751796 0 -5.3690881359 1.3057067203 -0.0430759694 0 -5.9773507875 0.1367643731 1.2587239825 Gaussian 16 21-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H14F3N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1154,-.1367,1.7316;4.3958,1.2148,.0558;4.464,-.939,-.2554;-1.2612,-2.7495,.4135;-.0236,3.4241,.4893;.2907,-3.3851,-.9554;-1.0939,2.6482,-1.2261;-1.8549,-.0235,-.3913;-.2741,-2.5283,-.2785;-.3483,2.5064,-.2616;-.5034,-.0093,-.2367;-2.7275,.9323,.318;-2.5146,-.9076,-1.373;.3117,-1.1809,-.2544;.2491,1.1855,-.0336;2.3444,.0333,.1564;1.6885,-1.1645,-.1001;1.6139,1.2123,.2077;-3.8806,.2432,1.0201;-3.2736,-.1162,-2.438;3.8196,.0443,.4142;-3.5182,-.7643,2.0747;-5.1392,.5778,.7283;-3.1015,1.697,-.365;-2.129,1.4298,1.0843;-1.7521,-1.4994,-1.8757;-3.1823,-1.599,-.8531;2.2316,-2.0996,-.1225;2.1044,2.1639,.3609;-4.1183,.4331,-2.021;-2.6103,.5888,-2.945;-3.6632,-.8194,-3.1789;-2.9989,-1.6193,1.6355;-2.8334,-.3228,2.8076;-4.4045,-1.1274,2.5986;-5.3691,1.3057,-.0431;-5.9774,.1368,1.2587; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/ethalfluralin/gaussian/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ethalfluralin CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 16 16 16 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 613 A 590 A 590 940 613 86 86 2103.9195745782 37 37 37 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 -0.0461559512 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171101 0.000000 2.171011 2.177241 0.000000 6.121399 6.916983 6.041729 0.000000 5.599487 4.959828 6.303161 6.296912 0.000000 5.692153 6.247685 4.887720 2.164761 6.967938 0.000000 6.606120 5.816747 6.685835 5.643674 2.165747 6.196060 0.000000 6.337526 6.387835 6.386295 2.903620 4.001980 4.027652 2.900702 0.000000 5.387706 5.994159 4.997521 1.225620 6.007010 1.229336 5.326017 2.964088 0.000000 5.557302 4.926975 5.918524 5.377170 1.229417 5.966596 1.227344 2.947478 5.035352 0.000000 5.022332 5.058271 5.053677 2.916407 3.542023 3.541653 2.896545 1.360383 2.529783 2.520663 0.000000 7.068677 7.133684 7.453030 3.964188 3.680991 5.419518 2.827908 1.475873 4.283827 2.911100 2.478059 0.000000 7.361368 7.368809 7.067570 2.855711 5.332678 3.765916 3.831910 1.476625 2.974026 4.193322 2.478514 2.507998 0.000000 4.416185 4.745013 4.159321 2.319612 4.676697 2.313154 4.193016 2.460126 1.469476 3.745897 1.427307 3.745617 3.051852 0.000000 4.451133 4.147743 4.725216 4.238475 2.315073 4.662791 2.316294 2.452850 3.758436 1.467591 1.426529 3.007960 3.716561 2.377407 0.000000 2.376208 2.369412 2.367994 4.561834 4.149244 4.140006 4.535571 4.235299 3.688827 3.679940 2.875174 5.153516 5.180223 2.403122 2.398762 0.000000 3.209597 3.607598 2.788960 3.387698 4.932960 2.759815 4.852415 3.733913 2.396532 4.201207 2.481424 4.906333 4.399096 1.385505 2.756528 1.389519 0.000000 3.224878 2.786053 3.600760 4.899356 2.766405 4.923365 3.383739 3.730738 4.218122 2.396898 2.484468 4.351771 4.902713 2.763362 1.386196 1.387924 2.397752 0.000000 8.036611 8.388842 8.523890 4.023150 5.027600 5.870876 4.312175 2.483285 4.730232 4.386610 3.612289 1.515734 2.986144 4.607353 4.364948 6.288186 5.852466 5.638129 0.000000 8.484225 8.173656 8.081432 4.371997 5.627211 5.058380 3.723078 2.491952 4.413450 4.491349 3.539873 2.998836 1.528535 4.330716 4.459159 6.189900 5.584424 5.714101 3.529265 0.000000 1.362265 1.352962 1.352946 5.798256 5.118513 5.107863 5.797736 5.731823 4.884296 4.887763 4.372095 6.607756 6.650014 3.775405 3.775108 1.497580 2.503498 2.504424 7.726606 7.646800 0.000000 7.667058 8.403833 8.317169 3.434374 5.680588 5.527948 5.330833 3.065410 4.378813 5.119056 3.873180 2.567058 3.593669 4.501838 4.737039 6.219863 5.656843 5.807845 1.502914 4.565548 7.566708 0.000000 9.336218 9.579870 9.771863 5.119484 5.859037 6.929890 4.946757 3.521612 5.859305 5.258565 4.771406 2.471918 3.675633 5.811261 5.475730 7.525182 7.095005 6.802762 1.334582 3.739993 8.980192 2.498352 0.000000 7.735706 7.524479 8.012245 4.874839 3.631253 6.138672 2.382505 2.124825 5.084806 2.871543 3.110907 1.091391 2.853856 4.465845 3.405524 5.718167 5.585842 4.774624 2.153852 2.759479 7.158192 3.490571 2.569125 0.000000 6.470345 6.608805 7.132525 4.320854 2.960375 5.761843 2.809523 2.089200 4.578740 2.478150 2.541332 1.092193 3.413262 3.816344 2.639058 4.777292 4.765098 3.850268 2.116720 4.013275 6.144459 2.779450 3.148683 1.765616 0.000000 7.021213 6.992441 6.448190 2.654070 5.729135 2.928434 4.249472 2.095780 2.407172 4.541294 2.542880 3.417201 1.088318 2.643746 3.821882 4.822925 3.886195 4.798295 3.994126 2.131696 6.218611 4.389263 4.750608 3.784232 4.181410 0.000000 7.878781 8.134532 7.697936 2.572652 6.083696 3.906709 4.747515 2.111208 3.106735 5.023557 3.175439 2.825905 1.092760 3.569476 4.494341 5.850489 4.947743 5.659637 2.718456 2.172268 7.302967 3.062929 3.326951 3.332932 3.746534 1.761016 0.000000 3.292278 3.962387 2.519515 3.592952 5.997659 2.472573 5.900725 4.591514 2.546866 5.281176 3.444238 5.829171 5.050871 2.132526 3.837949 2.153994 1.081637 3.385112 6.644832 6.293003 2.721408 6.298531 7.888057 6.550927 5.738282 4.393644 5.485886 0.000000 3.348972 2.498847 3.946562 5.955771 2.476509 5.984476 3.603141 4.585521 5.299321 2.553543 3.446845 4.986572 5.811708 3.844450 2.134295 2.153809 3.385800 1.081538 6.320136 6.477282 2.727162 6.566992 7.424326 5.276916 4.357008 5.770220 6.601697 4.292684 0.000000 9.066456 8.798481 8.868786 4.921292 5.658142 5.929056 3.832107 2.826198 5.156068 4.648354 4.055490 2.766702 2.188460 5.034933 4.856926 6.831399 6.321449 6.199329 3.056281 1.090525 8.312158 4.309205 2.936323 2.318155 3.820156 3.058564 2.523840 7.095108 6.884131 0.000000 8.223883 7.647336 7.721005 4.923809 5.150199 5.307226 3.081368 2.732540 4.720723 3.999326 3.483073 3.283097 2.172480 4.348460 4.124085 5.871720 5.444903 5.307692 4.177865 1.092717 7.274953 5.277555 4.459606 2.850524 4.144100 2.498161 3.080549 6.215997 5.969810 1.775329 0.000000 9.224153 8.918938 8.637791 4.732847 6.686554 5.211489 4.736928 3.416672 4.776916 5.528144 4.392823 4.021471 2.142014 4.947989 5.405348 6.924068 6.183672 6.591163 4.336767 1.093258 8.345564 5.255890 4.404179 3.816528 5.058372 2.410980 2.499669 6.762319 7.395632 1.765390 1.773796 0.000000 7.267740 8.075167 7.728650 2.406274 5.966763 4.544446 5.479857 2.821876 3.451693 5.257970 3.510580 2.884447 3.129189 3.837138 4.604554 5.785276 5.019002 5.597649 2.150627 4.350579 7.123960 1.092559 3.198645 3.874325 3.218356 3.727906 2.495382 5.538877 6.479227 4.340014 5.099736 4.925354 0.000000 7.034097 7.886570 7.938112 3.754045 5.225785 5.770488 5.303128 3.358601 4.575904 4.858012 3.846390 2.790069 4.233327 4.472580 4.455265 5.828004 5.441604 5.375346 2.147625 5.268056 7.079974 1.095923 3.232841 3.770512 2.556912 4.948482 3.892442 6.115337 6.045804 5.053526 5.828630 6.064091 1.755652 0.000000 8.621014 9.454982 9.318286 4.157690 6.660165 6.306590 6.312134 4.081472 5.225016 6.151281 4.950464 3.500810 4.403780 5.512244 5.825281 7.270445 6.663999 6.885580 2.155154 5.260060 8.589562 1.091671 2.635421 4.296278 3.743079 5.214691 3.691893 7.237932 7.629253 4.884466 6.074154 5.832956 1.773520 1.777483 0.000000 9.756304 9.765774 10.088241 5.790332 5.774556 7.407372 4.634512 3.773270 6.380802 5.167005 5.043942 2.692176 3.849075 6.204729 5.619470 7.820301 7.477576 6.988068 2.115339 3.485496 9.286142 3.492241 1.085215 2.323561 3.432869 4.930512 3.724962 8.329049 7.533442 2.497632 4.067613 4.154449 4.122032 4.148241 3.718696 0.000000 10.107515 10.498132 10.605223 5.593490 6.844413 7.522916 6.027378 4.443285 6.480225 6.293890 5.676379 3.475535 4.472927 6.601325 6.445038 8.395096 7.893319 7.738722 2.112935 4.586942 9.833727 2.743187 1.085515 3.652621 4.063549 5.509495 3.909574 8.619523 8.380330 3.781633 5.404819 5.095284 3.478081 3.534752 2.422211 1.852321 0.000000 C13H14F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3325,.0473,1.5476;-4.5311,-1.2233,-.2017;-4.5917,.9428,-.4131;1.0907,2.7252,.6046;-.1293,-3.4463,.3302;-.3985,3.4236,-.8028;1.0164,-2.5886,-1.2952;1.7296,.0412,-.3003;.1372,2.5362,-.1419;.2267,-2.4937,-.3605;.3725,.0182,-.2091;2.5716,-.9465,.4024;2.431,.9715,-1.2074;-.4447,1.1885,-.2089;-.3848,-1.1856,-.098;-2.4903,-.0459,.0496;-1.8271,1.1634,-.1193;-1.7591,-1.2252,.0785;3.689,-.2904,1.1889;3.2407,.2325,-2.2726;-3.9758,-.0706,.2382;3.2751,.6655,2.2723;4.9607,-.6095,.94;2.9791,-1.6775,-.2981;1.94,-1.4805,1.1157;1.6906,1.5859,-1.7162;3.0718,1.6381,-.625;-2.3716,2.098,-.1223;-2.2532,-2.1835,.1636;4.0671,-.3353,-1.8436;2.6038,-.4484,-2.8425;3.6618,.9705,-2.9605;2.7738,1.5399,1.8506;2.5587,.1889,2.951;4.1352,1.0041,2.8531;5.2282,-1.2996,.1464;5.7721,-.1933,1.5289; 0.3972570 0.1732978 0.1423106 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= 590 RedAO= T EigKep= 2.33D-06 NBF= 590 NBsUse= 586 1.00D-06 EigRej= 5.81D-07 NBFU= 586 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= 610 610 610 610 610 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1268.68237603036 -1268.68237603028 0.000000000081 -1268.68237603032 -0.000000000039 -1268.68237603 3 1.264144638803e+03 -7.181731737723e+03 2.545009929437e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323857732 LenY= 11323481350 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 2.5025 495.44 0.0635 0.000 86 87 0.70388 -1268.59041077 2 Singlet-A 2.7277 454.54 0.0246 0.000 86 88 0.70269 3 Singlet-A 3.3642 368.54 0.0049 0.000 85 87 0.70359 4 Singlet-A 3.4707 357.23 0.0056 0.000 85 88 0.70326 5 Singlet-A 3.8071 325.66 0.0303 0.000 80 88 0.14281 81 88 -0.15982 82 87 0.29729 83 87 0.30378 84 87 0.12006 84 88 0.46825 6 Singlet-A 3.8130 325.16 0.0138 0.000 80 87 0.15214 81 87 -0.16945 82 88 0.27762 83 88 0.28078 84 87 0.48438 84 88 -0.12605 7 Singlet-A 4.3269 286.54 0.0045 0.000 77 88 0.11849 78 87 -0.14769 80 87 0.12476 80 88 0.12953 81 88 -0.12902 83 87 0.48241 84 88 -0.34590 86 90 -0.15905 8 Singlet-A 4.4329 279.69 0.0147 0.000 76 87 -0.11146 77 87 0.15381 78 88 -0.19094 79 88 -0.10450 80 87 0.13374 81 87 -0.16791 83 88 0.39469 84 87 -0.31027 86 89 0.28519 9 Singlet-A 4.5136 274.69 0.0089 0.000 77 88 0.13820 82 87 -0.19248 83 87 0.10013 86 89 -0.12701 86 90 0.60628 10 Singlet-A 4.5511 272.43 0.0944 0.000 76 87 0.13130 77 87 -0.28225 78 88 0.18769 80 88 -0.14002 82 88 0.29054 84 87 -0.12212 86 89 0.42037 86 90 0.14099 PT15598.600S 2023-02-21T17:14:46.000 -24.72739 -24.72735 -24.72227 -19.18491 -19.18464 -19.18429 -19.18351 -14.57847 -14.57765 -14.36250 -10.44612 -10.28073 -10.26049 -10.25962 -10.22905 -10.22886 -10.22453 -10.21198 -10.20955 -10.18631 -10.15947 -10.15789 -10.15688 -1.33126 -1.26135 -1.26021 -1.24573 -1.23966 -1.08604 -1.08498 -0.98544 -0.91656 -0.85856 -0.83802 -0.81029 -0.77060 -0.74632 -0.73238 -0.72670 -0.69352 -0.68355 -0.65686 -0.62743 -0.61916 -0.61000 -0.60623 -0.60281 -0.57529 -0.57082 -0.55301 -0.55066 -0.54837 -0.54751 -0.53457 -0.52308 -0.50807 -0.49790 -0.49074 -0.48657 -0.47715 -0.46238 -0.45213 -0.45086 -0.44676 -0.43268 -0.42887 -0.42258 -0.41831 -0.41328 -0.40608 -0.39657 -0.38417 -0.37416 -0.37021 -0.35768 -0.35243 -0.35082 -0.34494 -0.34313 -0.34067 -0.33635 -0.32940 -0.31301 -0.29866 -0.26149 -0.23752 -0.11736 -0.11131 -0.04893 -0.04153 -0.00480 0.00480 0.01620 0.02534 0.02649 0.03274 0.03988 0.04060 0.04402 0.04994 0.05360 0.05854 0.06375 0.06482 0.07324 0.07824 0.08155 0.08439 0.08673 0.08908 0.09467 0.09876 0.10035 0.10297 0.10649 0.11271 0.11684 0.11817 0.12553 0.12641 0.13028 0.13393 0.13758 0.14054 0.14725 0.14939 0.15298 0.15990 0.16106 0.16500 0.16719 0.17087 0.17148 0.17313 0.17882 0.17931 0.18651 0.18791 0.18996 0.19188 0.19518 0.19802 0.19988 0.20160 0.20666 0.21094 0.21513 0.21546 0.22418 0.22566 0.22710 0.23267 0.23376 0.23579 0.23885 0.24064 0.24600 0.24641 0.25160 0.25611 0.25670 0.26125 0.26547 0.26950 0.27272 0.27671 0.28077 0.28410 0.29075 0.29482 0.29808 0.30182 0.30418 0.30977 0.31190 0.31417 0.32152 0.32479 0.32711 0.33287 0.33780 0.33919 0.34200 0.34732 0.34974 0.35208 0.35566 0.35833 0.36484 0.36917 0.37368 0.37553 0.37912 0.38323 0.38446 0.39114 0.39203 0.39723 0.40155 0.41066 0.41539 0.41740 0.42496 0.43031 0.43647 0.44329 0.44643 0.44931 0.45310 0.45973 0.46948 0.47308 0.47763 0.48101 0.48930 0.49516 0.49887 0.50849 0.51129 0.51891 0.52890 0.53667 0.55596 0.56794 0.58080 0.58400 0.58622 0.58881 0.60140 0.60492 0.60856 0.61889 0.62731 0.63155 0.64049 0.64174 0.65242 0.65883 0.66274 0.67251 0.67640 0.68025 0.68640 0.69155 0.69732 0.69880 0.70550 0.71550 0.71844 0.72490 0.72777 0.73241 0.74270 0.75127 0.75590 0.76160 0.76776 0.77466 0.78126 0.79104 0.79402 0.80442 0.82446 0.83740 0.83953 0.85548 0.86352 0.86991 0.88775 0.89397 0.89985 0.90980 0.91828 0.92990 0.93126 0.93871 0.94609 0.95545 0.96321 0.97835 0.98776 0.99125 1.00616 1.01340 1.02726 1.03231 1.04191 1.05383 1.06206 1.07211 1.07332 1.08711 1.08964 1.09934 1.11335 1.14417 1.14919 1.15286 1.17311 1.18097 1.18646 1.18817 1.20154 1.20642 1.21236 1.21575 1.23677 1.24314 1.25783 1.27524 1.28194 1.29703 1.30289 1.33239 1.34856 1.35172 1.36592 1.37311 1.39273 1.41028 1.41473 1.41869 1.42420 1.42798 1.43174 1.44186 1.44563 1.44862 1.46726 1.47470 1.48564 1.49083 1.49412 1.49978 1.50943 1.51661 1.51957 1.54077 1.54570 1.55125 1.55427 1.55916 1.56902 1.57740 1.58335 1.58615 1.60179 1.60584 1.61369 1.62991 1.63533 1.64609 1.65024 1.66165 1.67104 1.67944 1.68830 1.69902 1.69987 1.70909 1.71822 1.72721 1.73431 1.74564 1.75021 1.76012 1.76559 1.78185 1.78606 1.79541 1.79946 1.81440 1.81651 1.82504 1.83748 1.85551 1.85844 1.87757 1.89192 1.89931 1.90210 1.91371 1.93331 1.94610 1.95871 1.97599 1.99054 1.99795 2.01952 2.03378 2.04366 2.04951 2.06112 2.07387 2.07642 2.11024 2.11885 2.12327 2.13531 2.15061 2.16290 2.16684 2.18343 2.19431 2.20380 2.21613 2.22756 2.26155 2.26452 2.26893 2.30067 2.30309 2.31578 2.32024 2.36020 2.37057 2.38001 2.41257 2.43319 2.43880 2.44136 2.45240 2.46855 2.48446 2.50678 2.52249 2.53045 2.53843 2.55529 2.55970 2.57213 2.58436 2.60442 2.61381 2.62855 2.63550 2.64734 2.66239 2.67203 2.68020 2.69556 2.70253 2.72022 2.73027 2.73866 2.75577 2.76495 2.76640 2.77440 2.79238 2.79702 2.80822 2.81580 2.82760 2.83445 2.83762 2.85407 2.85942 2.86992 2.87462 2.88467 2.89064 2.89563 2.90986 2.91907 2.92883 2.95275 2.97863 2.98758 3.00201 3.01479 3.02470 3.04846 3.05407 3.08105 3.09802 3.12476 3.14131 3.16297 3.18788 3.23148 3.24439 3.26369 3.29121 3.29902 3.31930 3.33479 3.35368 3.38639 3.39168 3.43557 3.45344 3.53762 3.53894 3.55650 3.55829 3.60075 3.61218 3.68881 3.70442 3.70672 3.72747 3.73857 3.74616 3.75312 3.75740 3.76327 3.77075 3.77111 3.77939 3.79885 3.80331 3.82572 3.83412 3.84217 3.87708 3.88339 3.90525 3.91383 3.91648 3.92847 3.95052 3.95906 4.08912 4.11394 4.12264 4.14444 4.15921 4.19383 4.23296 4.27318 4.35236 4.52029 4.52121 4.65112 4.71847 4.73139 4.80633 4.84768 4.90152 4.92420 5.04523 5.05939 5.06989 5.08523 5.08754 5.10629 5.10908 5.20457 5.21614 5.67914 5.71064 6.23084 6.23676 6.32276 6.34142 6.36347 6.38002 6.38618 6.40106 6.46474 6.72217 6.72884 23.48146 23.60020 23.75232 23.86468 23.87858 23.92328 23.93592 23.97051 23.99593 24.02687 24.05493 24.13763 24.26990 35.36671 35.39710 35.62098 49.87317 49.87954 49.96897 49.97221 66.74607 66.75482 66.80810 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 F F F O O O O N N N 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 -0.085718 -0.125473 -0.122753 -0.010372 -0.032543 -0.041911 -0.036759 0.568961 -0.195076 -0.145082 0.093753 -0.598470 -0.269419 0.111190 -0.003165 -0.955255 -0.293336 -0.378623 0.304156 -0.568542 1.350508 -0.627573 -0.518399 0.198224 0.231165 0.216970 0.195319 0.212438 0.209578 0.158488 0.166869 0.170315 0.174741 0.173105 0.162766 0.154658 0.155266 -0.00000 2.8424 0.3101 -0.0787 2.8604 -134.6445 -163.5528 -134.2158 1.2794 0.0656 -1.0841 9.4932 -19.4151 9.9219 1.2794 0.0656 -1.0841 42.0318 0.2466 -1.2406 -44.8617 1.9380 -8.5010 -9.8637 7.4154 8.4580 -9.8749 -6262.0670 -2770.2759 -969.1160 2.1635 5.4758 20.9877 31.2920 -22.6513 -5.3515 -1394.0866 -1178.8170 -569.1690 16.9340 -30.4978 36.5191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-02-21T00:00:00.000 0 Electronic spectrum ethalfluralin CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1268.682376 RMSD=7.176e-10 PG=C01 [X(C13H14F3N3O4)] 0 4.1153916002 -0.1367410952 1.7315922058 0 4.395762973 1.2147942428 0.0557566839 0 4.4639552489 -0.9390187735 -0.2554007242 0 -1.2611881753 -2.7494952433 0.4134759639 0 -0.0235945228 3.4241353202 0.4893328899 0 0.2906688732 -3.385127354 -0.9554296046 0 -1.0939362909 2.6481768785 -1.2261019898 0 -1.8549218735 -0.0235491684 -0.3913251176 0 -0.2740566832 -2.5283347334 -0.2784814247 0 -0.3482886733 2.5064413308 -0.2615851492 0 -0.5034347291 -0.0093194435 -0.2366613541 0 -2.7274991219 0.932299101 0.3180163024 0 -2.5146240604 -0.9076080169 -1.372983619 0 0.3116704069 -1.1808541935 -0.2544153101 0 0.2490876196 1.1854532475 -0.0336491225 0 2.3444215305 0.0332793632 0.1564347608 0 1.6884631809 -1.164487887 -0.1001466482 0 1.6138551824 1.2122539386 0.2076618538 0 -3.8806374993 0.2432072987 1.0200656174 0 -3.2735504954 -0.1162367869 -2.4379625219 0 3.8196094065 0.0442954616 0.4142065063 0 -3.5182310251 -0.7643166938 2.0747250102 0 -5.1392172089 0.5778006065 0.7282892514 0 -3.101450598 1.6970183315 -0.3649903957 0 -2.128978949 1.429831507 1.0842536761 0 -1.7521216047 -1.4994479871 -1.8757272497 0 -3.1823141453 -1.5989901567 -0.8530750515 0 2.231612817 -2.0995962504 -0.1225040057 0 2.1044021716 2.1638797433 0.3609438443 0 -4.1182973611 0.4331446655 -2.0210357842 0 -2.61034981 0.588848732 -2.944964129 0 -3.6631852479 -0.8194037132 -3.1788768069 0 -2.9988754288 -1.6193085588 1.6354720985 0 -2.8334278993 -0.3227630367 2.8076118178 0 -4.4045164392 -1.1273940975 2.5985751796 0 -5.3690881359 1.3057067203 -0.0430759694 0 -5.9773507875 0.1367643731 1.2587239825 Gaussian 16 21-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H14F3N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1154,-.1367,1.7316;4.3958,1.2148,.0558;4.464,-.939,-.2554;-1.2612,-2.7495,.4135;-.0236,3.4241,.4893;.2907,-3.3851,-.9554;-1.0939,2.6482,-1.2261;-1.8549,-.0235,-.3913;-.2741,-2.5283,-.2785;-.3483,2.5064,-.2616;-.5034,-.0093,-.2367;-2.7275,.9323,.318;-2.5146,-.9076,-1.373;.3117,-1.1809,-.2544;.2491,1.1855,-.0336;2.3444,.0333,.1564;1.6885,-1.1645,-.1001;1.6139,1.2123,.2077;-3.8806,.2432,1.0201;-3.2736,-.1162,-2.438;3.8196,.0443,.4142;-3.5182,-.7643,2.0747;-5.1392,.5778,.7283;-3.1015,1.697,-.365;-2.129,1.4298,1.0843;-1.7521,-1.4994,-1.8757;-3.1823,-1.599,-.8531;2.2316,-2.0996,-.1225;2.1044,2.1639,.3609;-4.1183,.4331,-2.021;-2.6103,.5888,-2.945;-3.6632,-.8194,-3.1789;-2.9989,-1.6193,1.6355;-2.8334,-.3228,2.8076;-4.4045,-1.1274,2.5986;-5.3691,1.3057,-.0431;-5.9774,.1368,1.2587; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/ethalfluralin/gaussian/wat #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ethalfluralin CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 16 16 16 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1161 A 1023 A 1023 1488 1161 86 86 2103.9195745782 37 37 37 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 -0.0461559512 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171101 0.000000 2.171011 2.177241 0.000000 6.121399 6.916983 6.041729 0.000000 5.599487 4.959828 6.303161 6.296912 0.000000 5.692153 6.247685 4.887720 2.164761 6.967938 0.000000 6.606120 5.816747 6.685835 5.643674 2.165747 6.196060 0.000000 6.337526 6.387835 6.386295 2.903620 4.001980 4.027652 2.900702 0.000000 5.387706 5.994159 4.997521 1.225620 6.007010 1.229336 5.326017 2.964088 0.000000 5.557302 4.926975 5.918524 5.377170 1.229417 5.966596 1.227344 2.947478 5.035352 0.000000 5.022332 5.058271 5.053677 2.916407 3.542023 3.541653 2.896545 1.360383 2.529783 2.520663 0.000000 7.068677 7.133684 7.453030 3.964188 3.680991 5.419518 2.827908 1.475873 4.283827 2.911100 2.478059 0.000000 7.361368 7.368809 7.067570 2.855711 5.332678 3.765916 3.831910 1.476625 2.974026 4.193322 2.478514 2.507998 0.000000 4.416185 4.745013 4.159321 2.319612 4.676697 2.313154 4.193016 2.460126 1.469476 3.745897 1.427307 3.745617 3.051852 0.000000 4.451133 4.147743 4.725216 4.238475 2.315073 4.662791 2.316294 2.452850 3.758436 1.467591 1.426529 3.007960 3.716561 2.377407 0.000000 2.376208 2.369412 2.367994 4.561834 4.149244 4.140006 4.535571 4.235299 3.688827 3.679940 2.875174 5.153516 5.180223 2.403122 2.398762 0.000000 3.209597 3.607598 2.788960 3.387698 4.932960 2.759815 4.852415 3.733913 2.396532 4.201207 2.481424 4.906333 4.399096 1.385505 2.756528 1.389519 0.000000 3.224878 2.786053 3.600760 4.899356 2.766405 4.923365 3.383739 3.730738 4.218122 2.396898 2.484468 4.351771 4.902713 2.763362 1.386196 1.387924 2.397752 0.000000 8.036611 8.388842 8.523890 4.023150 5.027600 5.870876 4.312175 2.483285 4.730232 4.386610 3.612289 1.515734 2.986144 4.607353 4.364948 6.288186 5.852466 5.638129 0.000000 8.484225 8.173656 8.081432 4.371997 5.627211 5.058380 3.723078 2.491952 4.413450 4.491349 3.539873 2.998836 1.528535 4.330716 4.459159 6.189900 5.584424 5.714101 3.529265 0.000000 1.362265 1.352962 1.352946 5.798256 5.118513 5.107863 5.797736 5.731823 4.884296 4.887763 4.372095 6.607756 6.650014 3.775405 3.775108 1.497580 2.503498 2.504424 7.726606 7.646800 0.000000 7.667058 8.403833 8.317169 3.434374 5.680588 5.527948 5.330833 3.065410 4.378813 5.119056 3.873180 2.567058 3.593669 4.501838 4.737039 6.219863 5.656843 5.807845 1.502914 4.565548 7.566708 0.000000 9.336218 9.579870 9.771863 5.119484 5.859037 6.929890 4.946757 3.521612 5.859305 5.258565 4.771406 2.471918 3.675633 5.811261 5.475730 7.525182 7.095005 6.802762 1.334582 3.739993 8.980192 2.498352 0.000000 7.735706 7.524479 8.012245 4.874839 3.631253 6.138672 2.382505 2.124825 5.084806 2.871543 3.110907 1.091391 2.853856 4.465845 3.405524 5.718167 5.585842 4.774624 2.153852 2.759479 7.158192 3.490571 2.569125 0.000000 6.470345 6.608805 7.132525 4.320854 2.960375 5.761843 2.809523 2.089200 4.578740 2.478150 2.541332 1.092193 3.413262 3.816344 2.639058 4.777292 4.765098 3.850268 2.116720 4.013275 6.144459 2.779450 3.148683 1.765616 0.000000 7.021213 6.992441 6.448190 2.654070 5.729135 2.928434 4.249472 2.095780 2.407172 4.541294 2.542880 3.417201 1.088318 2.643746 3.821882 4.822925 3.886195 4.798295 3.994126 2.131696 6.218611 4.389263 4.750608 3.784232 4.181410 0.000000 7.878781 8.134532 7.697936 2.572652 6.083696 3.906709 4.747515 2.111208 3.106735 5.023557 3.175439 2.825905 1.092760 3.569476 4.494341 5.850489 4.947743 5.659637 2.718456 2.172268 7.302967 3.062929 3.326951 3.332932 3.746534 1.761016 0.000000 3.292278 3.962387 2.519515 3.592952 5.997659 2.472573 5.900725 4.591514 2.546866 5.281176 3.444238 5.829171 5.050871 2.132526 3.837949 2.153994 1.081637 3.385112 6.644832 6.293003 2.721408 6.298531 7.888057 6.550927 5.738282 4.393644 5.485886 0.000000 3.348972 2.498847 3.946562 5.955771 2.476509 5.984476 3.603141 4.585521 5.299321 2.553543 3.446845 4.986572 5.811708 3.844450 2.134295 2.153809 3.385800 1.081538 6.320136 6.477282 2.727162 6.566992 7.424326 5.276916 4.357008 5.770220 6.601697 4.292684 0.000000 9.066456 8.798481 8.868786 4.921292 5.658142 5.929056 3.832107 2.826198 5.156068 4.648354 4.055490 2.766702 2.188460 5.034933 4.856926 6.831399 6.321449 6.199329 3.056281 1.090525 8.312158 4.309205 2.936323 2.318155 3.820156 3.058564 2.523840 7.095108 6.884131 0.000000 8.223883 7.647336 7.721005 4.923809 5.150199 5.307226 3.081368 2.732540 4.720723 3.999326 3.483073 3.283097 2.172480 4.348460 4.124085 5.871720 5.444903 5.307692 4.177865 1.092717 7.274953 5.277555 4.459606 2.850524 4.144100 2.498161 3.080549 6.215997 5.969810 1.775329 0.000000 9.224153 8.918938 8.637791 4.732847 6.686554 5.211489 4.736928 3.416672 4.776916 5.528144 4.392823 4.021471 2.142014 4.947989 5.405348 6.924068 6.183672 6.591163 4.336767 1.093258 8.345564 5.255890 4.404179 3.816528 5.058372 2.410980 2.499669 6.762319 7.395632 1.765390 1.773796 0.000000 7.267740 8.075167 7.728650 2.406274 5.966763 4.544446 5.479857 2.821876 3.451693 5.257970 3.510580 2.884447 3.129189 3.837138 4.604554 5.785276 5.019002 5.597649 2.150627 4.350579 7.123960 1.092559 3.198645 3.874325 3.218356 3.727906 2.495382 5.538877 6.479227 4.340014 5.099736 4.925354 0.000000 7.034097 7.886570 7.938112 3.754045 5.225785 5.770488 5.303128 3.358601 4.575904 4.858012 3.846390 2.790069 4.233327 4.472580 4.455265 5.828004 5.441604 5.375346 2.147625 5.268056 7.079974 1.095923 3.232841 3.770512 2.556912 4.948482 3.892442 6.115337 6.045804 5.053526 5.828630 6.064091 1.755652 0.000000 8.621014 9.454982 9.318286 4.157690 6.660165 6.306590 6.312134 4.081472 5.225016 6.151281 4.950464 3.500810 4.403780 5.512244 5.825281 7.270445 6.663999 6.885580 2.155154 5.260060 8.589562 1.091671 2.635421 4.296278 3.743079 5.214691 3.691893 7.237932 7.629253 4.884466 6.074154 5.832956 1.773520 1.777483 0.000000 9.756304 9.765774 10.088241 5.790332 5.774556 7.407372 4.634512 3.773270 6.380802 5.167005 5.043942 2.692176 3.849075 6.204729 5.619470 7.820301 7.477576 6.988068 2.115339 3.485496 9.286142 3.492241 1.085215 2.323561 3.432869 4.930512 3.724962 8.329049 7.533442 2.497632 4.067613 4.154449 4.122032 4.148241 3.718696 0.000000 10.107515 10.498132 10.605223 5.593490 6.844413 7.522916 6.027378 4.443285 6.480225 6.293890 5.676379 3.475535 4.472927 6.601325 6.445038 8.395096 7.893319 7.738722 2.112935 4.586942 9.833727 2.743187 1.085515 3.652621 4.063549 5.509495 3.909574 8.619523 8.380330 3.781633 5.404819 5.095284 3.478081 3.534752 2.422211 1.852321 0.000000 C13H14F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3325,.0473,1.5476;-4.5311,-1.2233,-.2017;-4.5917,.9428,-.4131;1.0907,2.7252,.6046;-.1293,-3.4463,.3302;-.3985,3.4236,-.8028;1.0164,-2.5886,-1.2952;1.7296,.0412,-.3003;.1372,2.5362,-.1419;.2267,-2.4937,-.3605;.3725,.0182,-.2091;2.5716,-.9465,.4024;2.431,.9715,-1.2074;-.4447,1.1885,-.2089;-.3848,-1.1856,-.098;-2.4903,-.0459,.0496;-1.8271,1.1634,-.1193;-1.7591,-1.2252,.0785;3.689,-.2904,1.1889;3.2407,.2325,-2.2726;-3.9758,-.0706,.2382;3.2751,.6655,2.2723;4.9607,-.6095,.94;2.9791,-1.6775,-.2981;1.94,-1.4805,1.1157;1.6906,1.5859,-1.7162;3.0718,1.6381,-.625;-2.3716,2.098,-.1223;-2.2532,-2.1835,.1636;4.0671,-.3353,-1.8436;2.6038,-.4484,-2.8425;3.6618,.9705,-2.9605;2.7738,1.5399,1.8506;2.5587,.1889,2.951;4.1352,1.0041,2.8531;5.2282,-1.2996,.1464;5.7721,-.1933,1.5289; 0.3972570 0.1732978 0.1423106 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= 1023 RedAO= T EigKep= 1.77D-06 NBF= 1023 NBsUse= 1018 1.00D-06 EigRej= 4.58D-07 NBFU= 1018 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= 1144 1144 1144 1144 1144 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1268.68614070503 -1268.72563903414 -0.039498329110 -1268.76512065576 -0.039481621620 -1268.76587026684 -0.000749611082 -1268.76594770211 -0.000077435270 -1268.76595177615 -0.000004074047 -1268.76595262676 -0.000000850609 -1268.76595264385 -0.000000017089 -1268.76595267412 -0.000000030267 -1268.76595267464 -0.000000000517 -1268.76595267485 -0.000000000211 -1268.76595267491 -0.000000000060 -1268.76595267 12 1.263685582558e+03 -7.181953314485e+03 2.545606985800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321905240 LenY= 11320556158 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. PT15586.100S 2023-02-21T17:47:18.000 -24.72503 -24.72499 -24.72011 -19.18300 -19.18281 -19.18249 -19.18170 -14.57550 -14.57470 -14.36051 -10.44071 -10.27745 -10.25747 -10.25657 -10.22613 -10.22594 -10.22120 -10.20988 -10.20762 -10.18509 -10.15827 -10.15644 -10.15570 -1.32500 -1.25511 -1.25399 -1.24079 -1.23500 -1.08056 -1.07951 -0.98207 -0.91294 -0.85465 -0.83455 -0.80853 -0.76852 -0.74291 -0.72945 -0.72363 -0.69189 -0.68197 -0.65373 -0.62492 -0.61620 -0.60621 -0.60328 -0.60016 -0.57233 -0.56764 -0.55053 -0.54841 -0.54599 -0.54491 -0.53200 -0.52161 -0.50538 -0.49630 -0.48841 -0.48424 -0.47482 -0.46087 -0.45063 -0.44928 -0.44488 -0.43102 -0.42753 -0.42054 -0.41679 -0.41056 -0.40528 -0.39538 -0.38330 -0.37346 -0.36956 -0.35670 -0.35143 -0.34888 -0.34325 -0.34172 -0.33911 -0.33509 -0.32796 -0.31152 -0.29716 -0.26131 -0.23619 -0.11486 -0.10861 -0.04711 -0.03959 -0.00500 0.00344 0.01483 0.02372 0.02522 0.03176 0.03884 0.03933 0.04295 0.04897 0.05243 0.05733 0.06215 0.06339 0.07481 0.07696 0.07988 0.08256 0.08513 0.08712 0.09284 0.09721 0.09875 0.10233 0.10561 0.11055 0.11472 0.11717 0.12325 0.12377 0.12760 0.13169 0.13531 0.13858 0.14407 0.14700 0.14941 0.15730 0.15844 0.16083 0.16402 0.16592 0.16768 0.17059 0.17598 0.17744 0.18272 0.18429 0.18710 0.18913 0.19092 0.19340 0.19590 0.19753 0.20218 0.20761 0.20921 0.21027 0.21783 0.21894 0.22162 0.22426 0.22814 0.23111 0.23299 0.23389 0.23900 0.23982 0.24631 0.24879 0.25187 0.25389 0.25655 0.26087 0.26442 0.26918 0.27211 0.27334 0.28184 0.28493 0.28835 0.29096 0.29347 0.29650 0.30173 0.30595 0.30934 0.31115 0.31644 0.32030 0.32527 0.32736 0.32958 0.33436 0.33794 0.33983 0.34013 0.34164 0.34547 0.34646 0.35612 0.35888 0.36140 0.36314 0.36463 0.36684 0.36901 0.37794 0.38065 0.38254 0.38522 0.38826 0.39059 0.39841 0.40193 0.40530 0.40928 0.41580 0.41694 0.41975 0.42746 0.43326 0.43747 0.44096 0.44230 0.44450 0.44843 0.45044 0.45450 0.45827 0.46220 0.46871 0.46974 0.47532 0.47771 0.48480 0.48759 0.49196 0.49734 0.49885 0.50545 0.50656 0.51639 0.51872 0.52283 0.52805 0.53347 0.53786 0.55150 0.55275 0.55692 0.56288 0.56709 0.56985 0.57621 0.57813 0.58452 0.58973 0.59794 0.59933 0.60507 0.60947 0.61355 0.61951 0.62201 0.62614 0.63122 0.63300 0.63822 0.64353 0.64412 0.65207 0.65530 0.65641 0.66523 0.67117 0.67581 0.67790 0.68085 0.68509 0.68984 0.69385 0.69942 0.70315 0.70659 0.71075 0.72098 0.72401 0.72941 0.73730 0.74002 0.74147 0.74946 0.75444 0.75524 0.76703 0.76896 0.77377 0.78193 0.78975 0.79031 0.79721 0.80162 0.80645 0.81305 0.82076 0.82397 0.82440 0.83637 0.84450 0.84613 0.84725 0.85474 0.86323 0.87269 0.88334 0.88660 0.89080 0.90272 0.90595 0.91401 0.92008 0.93629 0.93796 0.94502 0.95041 0.95542 0.96465 0.97660 0.97964 0.98291 0.99350 0.99906 1.00888 1.01605 1.01881 1.02212 1.03296 1.03686 1.04622 1.05081 1.06042 1.06111 1.06524 1.07390 1.08007 1.08672 1.08814 1.08987 1.09487 1.10016 1.10634 1.10892 1.11189 1.11428 1.11948 1.12673 1.13501 1.13778 1.14622 1.14892 1.15287 1.16134 1.16525 1.16880 1.16963 1.17464 1.18011 1.18338 1.18986 1.19228 1.19817 1.20656 1.21285 1.21343 1.21748 1.22228 1.22881 1.23647 1.23814 1.24074 1.24425 1.24721 1.25289 1.25814 1.26608 1.26879 1.27800 1.28000 1.29052 1.29140 1.29591 1.30334 1.30514 1.30549 1.31818 1.32226 1.32871 1.32951 1.33516 1.33785 1.34055 1.34466 1.35045 1.35339 1.36430 1.36586 1.37151 1.38244 1.38575 1.38697 1.39364 1.39690 1.39964 1.40628 1.41099 1.41264 1.42211 1.42379 1.42778 1.43196 1.44158 1.44663 1.45013 1.45547 1.46596 1.46801 1.47480 1.47560 1.48452 1.48815 1.49085 1.49841 1.50861 1.51063 1.51444 1.52117 1.52776 1.53229 1.53913 1.54123 1.55804 1.56607 1.56756 1.57063 1.58406 1.58996 1.59536 1.60772 1.60874 1.61843 1.62034 1.62659 1.63909 1.64050 1.65991 1.66590 1.66900 1.67672 1.68027 1.68341 1.69525 1.69758 1.69900 1.71454 1.71777 1.72958 1.73484 1.74800 1.75148 1.76021 1.77711 1.78828 1.79182 1.79650 1.79980 1.80524 1.82040 1.82580 1.83323 1.83867 1.84621 1.85057 1.86607 1.87310 1.87958 1.89658 1.90881 1.92088 1.93034 1.94122 1.94473 1.95755 1.97261 1.98375 1.98752 1.99511 2.00713 2.01627 2.03058 2.03377 2.03642 2.04960 2.05355 2.06455 2.07929 2.08438 2.09595 2.10180 2.12469 2.14170 2.15316 2.16706 2.17440 2.17775 2.18556 2.19559 2.20006 2.20153 2.21814 2.22528 2.23182 2.24275 2.24703 2.25659 2.26730 2.28845 2.29187 2.31238 2.32496 2.32682 2.34384 2.35182 2.36627 2.37855 2.38675 2.40476 2.42229 2.44055 2.44283 2.44963 2.45958 2.47410 2.48273 2.48544 2.51677 2.53953 2.54230 2.56097 2.56674 2.57126 2.59450 2.61157 2.61275 2.63493 2.65472 2.66058 2.67002 2.68974 2.69464 2.70528 2.71144 2.72084 2.74188 2.75797 2.76603 2.77510 2.77982 2.80218 2.80644 2.82455 2.82484 2.85378 2.86451 2.86647 2.88218 2.88222 2.89657 2.91003 2.91831 2.92696 2.93407 2.94297 2.95203 2.95756 2.95930 2.96999 2.98564 2.99550 3.00057 3.00433 3.00990 3.02326 3.04147 3.04691 3.05504 3.06570 3.07410 3.07887 3.09350 3.09574 3.11478 3.12040 3.13025 3.13784 3.14753 3.15395 3.16287 3.16833 3.17746 3.18574 3.19811 3.20226 3.20771 3.21124 3.21849 3.23180 3.24364 3.24898 3.25340 3.26229 3.26816 3.27316 3.28422 3.29191 3.29785 3.30856 3.31428 3.32315 3.32750 3.34601 3.35190 3.36120 3.36357 3.38056 3.38623 3.38987 3.39702 3.40972 3.42472 3.43086 3.44075 3.44924 3.44992 3.46508 3.46951 3.47737 3.48450 3.49284 3.49785 3.50558 3.52130 3.52669 3.53761 3.54293 3.54529 3.56141 3.56737 3.57403 3.58416 3.59216 3.60442 3.61384 3.61801 3.62853 3.64266 3.65234 3.66014 3.66485 3.67089 3.68739 3.69930 3.70500 3.71801 3.73477 3.74248 3.76009 3.76662 3.77154 3.77721 3.78096 3.79796 3.81461 3.82452 3.86389 3.87487 3.89282 3.90710 3.91226 3.93748 3.94319 3.95025 3.96432 3.97402 3.98547 3.99246 3.99807 4.01894 4.03306 4.04935 4.06190 4.06787 4.09020 4.09666 4.10313 4.12063 4.14232 4.15414 4.16031 4.17007 4.17940 4.21492 4.22269 4.22530 4.23587 4.24031 4.24966 4.26083 4.27997 4.28545 4.29330 4.30793 4.31329 4.32435 4.33473 4.34942 4.35396 4.35798 4.36704 4.37396 4.39142 4.40487 4.40913 4.42125 4.43526 4.43881 4.45844 4.46643 4.48215 4.49537 4.50410 4.51072 4.51563 4.52817 4.53857 4.55219 4.56457 4.57128 4.59403 4.59830 4.61375 4.62608 4.63249 4.64594 4.64877 4.66299 4.66752 4.67602 4.68655 4.69692 4.69981 4.70644 4.71163 4.71283 4.72567 4.73653 4.74511 4.76265 4.76973 4.77361 4.79346 4.80754 4.80979 4.81249 4.82453 4.82878 4.85061 4.85712 4.89094 4.90832 4.91805 4.92112 4.92417 4.93324 4.94547 4.95293 4.95990 4.97538 4.99315 5.00717 5.02831 5.03832 5.04458 5.06969 5.07896 5.08918 5.10332 5.10825 5.11254 5.14638 5.15679 5.16126 5.17146 5.18455 5.21031 5.24103 5.27589 5.30705 5.32171 5.36221 5.37847 5.39817 5.44167 5.45035 5.46248 5.49971 5.50189 5.51993 5.53366 5.54769 5.56132 5.58380 5.60952 5.62033 5.63151 5.64431 5.65865 5.68508 5.69497 5.71810 5.73294 5.75650 5.79031 5.80393 5.81130 5.81952 5.84081 5.84915 5.86105 5.88575 5.92915 5.94582 5.95714 6.02537 6.12048 6.21854 6.23392 6.24725 6.31607 6.36099 6.38212 6.40291 6.43296 6.46256 6.47390 6.48658 6.51675 6.51889 6.53083 6.55282 6.58251 6.58790 6.59602 6.60680 6.62354 6.62491 6.67284 6.67488 6.71786 6.72988 6.73439 6.78049 6.82711 6.82968 6.84523 6.89367 6.91772 7.01256 7.04445 7.05156 7.09846 7.10699 7.13434 7.14686 7.17879 7.18841 7.20942 7.22960 7.24992 7.26928 7.27768 7.28407 7.29167 7.31011 7.33188 7.33857 7.35570 7.35860 7.37884 7.39537 7.41276 7.43608 7.44557 7.46350 7.46791 7.49779 7.52712 7.54291 7.54744 7.55401 7.56672 7.60349 7.63179 7.65701 7.67703 7.68506 7.69191 7.70773 7.75448 7.77969 7.80046 7.83607 7.84384 7.84956 7.85284 7.92191 7.95449 7.96026 7.97037 7.98390 8.01308 8.04271 8.06456 8.09847 8.10410 8.12505 8.14506 8.15621 8.17024 8.21100 8.25504 8.30165 8.31840 8.33872 8.36716 8.41011 8.43240 8.47199 8.52498 8.60239 8.68281 8.97377 9.09312 9.12469 9.31172 10.34817 10.35359 10.43831 10.45060 10.61598 10.72052 10.75562 10.76652 10.95615 11.15746 11.18610 11.20650 11.21164 11.33506 11.40933 14.31560 14.31720 14.32745 14.33434 14.36704 14.37436 14.38632 14.39202 14.58335 14.59141 14.59598 14.59884 14.66937 14.67198 14.85467 14.86731 14.98161 14.99242 15.43316 15.44745 19.28386 19.29313 19.31335 19.34407 19.34461 19.35245 19.36521 19.36932 19.39646 19.44826 19.45199 19.45634 19.61790 19.84153 19.85516 24.22898 24.25899 24.34123 24.43383 24.47663 24.51338 24.54988 24.87892 25.02386 25.28942 25.41614 25.74782 25.75780 36.12345 36.13163 36.15889 50.33506 50.34489 50.49578 50.50700 66.96011 67.02927 67.04733 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 F F F O O O O N N N 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 -0.465759 -0.518826 -0.516048 -0.388734 -0.460190 -0.455390 -0.432946 -0.028349 -0.057903 0.025119 0.163937 -0.339201 -0.060106 0.623316 0.622444 0.288949 -0.340430 -0.364513 0.270496 -0.553360 1.606114 -0.521288 -0.529035 0.151593 0.211568 0.206255 0.136171 0.178379 0.179377 0.175871 0.170920 0.156857 0.209543 0.176230 0.143777 0.171987 0.163174 -0.00000 2.7597 0.3113 -0.0749 2.7782 -133.8985 -162.5045 -133.4147 1.2817 0.0892 -1.1211 9.3741 -19.2320 9.8579 1.2817 0.0892 -1.1211 36.1592 0.1704 -1.0996 -45.7063 2.1871 -8.4735 -11.1178 7.1203 8.2295 -9.2426 -6240.4656 -2749.4736 -966.8509 3.2900 4.7688 20.8465 27.9560 -24.1789 -5.0296 -1386.6131 -1173.0060 -565.4951 16.9510 -29.3094 34.8621 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-02-21T00:00:00.000 0 Single Point ethalfluralin CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1268.7659527 RMSD=5.805e-09 Dipole=-1.0833392,-0.11746,-0.0852406 Quadrupole=6.9780752,-14.3346906,7.3566155,0.8949229,-0.0392307,-0.154181 PG=C01 [X(C13H14F3N3O4)] 0 4.1153916002 -0.1367410952 1.7315922058 0 4.395762973 1.2147942428 0.0557566839 0 4.4639552489 -0.9390187735 -0.2554007242 0 -1.2611881753 -2.7494952433 0.4134759639 0 -0.0235945228 3.4241353202 0.4893328899 0 0.2906688732 -3.385127354 -0.9554296046 0 -1.0939362909 2.6481768785 -1.2261019898 0 -1.8549218735 -0.0235491684 -0.3913251176 0 -0.2740566832 -2.5283347334 -0.2784814247 0 -0.3482886733 2.5064413308 -0.2615851492 0 -0.5034347291 -0.0093194435 -0.2366613541 0 -2.7274991219 0.932299101 0.3180163024 0 -2.5146240604 -0.9076080169 -1.372983619 0 0.3116704069 -1.1808541935 -0.2544153101 0 0.2490876196 1.1854532475 -0.0336491225 0 2.3444215305 0.0332793632 0.1564347608 0 1.6884631809 -1.164487887 -0.1001466482 0 1.6138551824 1.2122539386 0.2076618538 0 -3.8806374993 0.2432072987 1.0200656174 0 -3.2735504954 -0.1162367869 -2.4379625219 0 3.8196094065 0.0442954616 0.4142065063 0 -3.5182310251 -0.7643166938 2.0747250102 0 -5.1392172089 0.5778006065 0.7282892514 0 -3.101450598 1.6970183315 -0.3649903957 0 -2.128978949 1.429831507 1.0842536761 0 -1.7521216047 -1.4994479871 -1.8757272497 0 -3.1823141453 -1.5989901567 -0.8530750515 0 2.231612817 -2.0995962504 -0.1225040057 0 2.1044021716 2.1638797433 0.3609438443 0 -4.1182973611 0.4331446655 -2.0210357842 0 -2.61034981 0.588848732 -2.944964129 0 -3.6631852479 -0.8194037132 -3.1788768069 0 -2.9988754288 -1.6193085588 1.6354720985 0 -2.8334278993 -0.3227630367 2.8076118178 0 -4.4045164392 -1.1273940975 2.5985751796 0 -5.3690881359 1.3057067203 -0.0430759694 0 -5.9773507875 0.1367643731 1.2587239825