Gaussian 16 GINC-ESTREMERA APULGAR Optimization carfentrazone-ethyl CONF115 water EM64L-G16RevC.01 16-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 105 105 672 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C15H14Cl2F3N3O3)] C1[X(C15H14Cl2F3N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 398.0800095999998 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0634,1.5056,-1.501;-3.634,-2.6088,.425;1.2295,-2.4297,1.5937;5.9428,.4137,.4034;5.6448,.4511,-1.7388;-2.3453,1.4958,1.1628;3.1221,-2.1725,-.5488;-2.567,2.8543,-.6023;1.7714,-.3266,-.1116;3.8607,.0439,-.3963;1.9401,1.0276,-.0348;-1.8532,-.866,-.6367;-2.9713,-.2153,-1.4006;.4918,-.8898,-.0174;-.5616,-.3693,-.7524;-3.7673,.7622,-.5247;2.9338,-.9874,-.3675;-2.0535,-1.9362,.2322;3.1941,1.24,-.2017;.2399,-1.9441,.8466;-1.0192,-2.4901,.9678;5.2469,-.159,-.6017;3.826,2.5752,-.1847;-2.8464,1.8482,-.0027;-1.2563,2.2743,1.7033;-.6996,1.5222,2.8833;-3.6618,-.9607,-1.7955;-2.5605,.3287,-2.2516;-.3747,.4591,-1.4242;-4.2472,.2423,.3033;-1.1871,-3.3143,1.648;5.474,-1.2216,-.6532;4.3515,2.7772,-1.1173;4.5376,2.6708,.6343;3.054,3.3291,-.0557;-.4934,2.4099,.9355;-1.6289,3.2572,1.9956;-1.4381,1.4037,3.6758;-.3354,.5357,2.5943;.1414,2.0804,3.2925; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4963727/Gau-13997.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4963727/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/carfentrazone-ethyl/gaussian #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 carfentrazone-ethyl CONF115 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 38 39 40 35 35 19 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 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 3 3 1 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 16 16 18 19 20 21 22 23 23 23 25 25 25 26 26 26 16 18 20 22 22 24 25 17 24 11 14 17 17 19 22 19 13 15 18 16 27 28 15 20 29 24 30 21 23 21 31 32 33 34 35 26 36 37 38 39 40 1.7848 1.7285 1.3316 1.35 1.3505 1.3167 1.4436 1.2135 1.204 1.3669 1.4011 1.3614 1.3869 1.3831 1.4159 1.2828 1.5024 1.3886 1.393 1.535 1.0901 1.0903 1.3859 1.3861 1.0828 1.5166 1.0891 1.3847 1.4773 1.3778 1.0817 1.0878 1.0894 1.0892 1.0867 1.5059 1.0908 1.0911 1.0897 1.0906 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 24 11 11 14 17 17 19 9 13 13 15 12 12 12 16 16 27 9 9 15 12 12 14 1 1 1 13 13 24 7 7 9 2 2 12 10 10 11 3 3 14 18 18 20 4 4 4 5 5 10 19 19 19 33 33 34 6 6 8 6 6 6 26 26 36 25 25 25 38 38 39 6 9 9 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 14 17 17 19 22 22 19 15 18 18 16 27 28 27 28 28 15 20 20 14 29 29 13 24 30 24 30 30 9 10 10 12 21 21 11 23 23 14 21 21 20 31 31 5 10 32 10 32 32 33 34 35 34 35 35 8 16 16 26 36 37 36 37 37 38 39 40 39 40 40 118.3038 120.4731 112.7088 126.6789 108.5496 123.4172 128.0326 106.1021 119.6641 122.8807 117.4222 111.812 111.0721 109.4242 108.2771 108.8434 107.2807 120.4959 120.9022 118.5594 121.8981 119.0707 119.0237 109.2494 109.3267 107.1389 109.7258 110.9994 110.3467 129.3877 128.2682 102.3336 119.9997 117.9106 122.0888 110.2598 125.2514 124.4888 119.4751 119.0272 121.4892 118.5115 121.5248 119.94 106.4579 109.631 109.9962 110.2347 109.8728 110.5648 111.3507 111.5578 108.937 108.1986 108.4036 108.2969 125.18 110.1268 124.5996 107.631 109.3328 109.1717 110.8024 111.4884 108.384 111.944 111.5669 108.8946 108.7057 107.802 107.7721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 25 25 24 24 24 14 17 11 11 17 17 11 11 14 14 19 19 22 22 17 17 22 22 17 17 17 19 19 19 9 9 15 15 15 18 18 18 13 13 18 18 13 13 15 15 12 12 12 27 27 27 28 28 28 9 9 20 20 9 9 15 15 1 1 13 13 30 30 2 2 12 12 10 10 10 11 11 11 3 3 14 14 6 6 6 36 36 36 37 37 37 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 25 24 24 25 25 25 11 11 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 19 19 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 15 15 15 15 20 20 20 20 24 24 24 24 24 24 21 21 21 21 23 23 23 23 23 23 21 21 21 21 26 26 26 26 26 26 26 26 26 8 16 26 36 37 19 19 15 20 15 20 7 10 7 10 7 9 7 9 11 23 11 23 4 5 32 4 5 32 10 23 16 27 28 16 27 28 14 29 14 29 2 21 2 21 1 24 30 1 24 30 1 24 30 12 29 12 29 3 21 3 21 6 8 6 8 6 8 20 31 20 31 33 34 35 33 34 35 18 31 18 31 38 39 40 38 39 40 38 39 40 -8.164 168.4445 -169.2268 -48.801 69.6128 -177.6544 -1.6638 47.0702 -130.5261 -128.3169 54.0869 -176.6925 2.1941 -1.0018 177.8848 177.012 -1.892 -2.7137 178.3823 1.0269 -179.0569 -179.2638 0.6523 -125.7677 117.3563 -4.3285 54.5625 -62.3135 176.0017 0.3412 -179.5758 -98.4234 140.4982 22.2413 79.4327 -41.6457 -159.9026 176.6513 -2.3414 -1.3203 179.6869 2.2211 -177.4313 -179.8776 0.4699 179.4444 59.602 -62.6259 -57.8703 -177.7127 60.0595 58.4422 -61.4003 176.3719 -177.0833 1.9099 0.5685 179.5617 -0.1911 178.7365 -177.833 1.0947 148.8297 -34.5379 -91.3751 85.2573 31.2405 -152.1271 -178.5539 -0.3286 1.1055 179.3308 58.0314 -62.9648 177.5355 -122.064 116.9397 -2.5599 177.0274 -1.2269 -1.905 179.8407 -62.3129 59.7624 178.5909 178.1928 -59.7319 59.0966 57.3861 179.4614 -61.7101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 698 A 672 A 1082 698 2821.4008976850 40 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= 672 RedAO= T EigKep= 1.18D-06 NBF= 672 NBsUse= 670 1.00D-06 EigRej= 5.13D-07 NBFU= 670 Berny optimization. local minimum Step number 26 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00151 0.00338 0.00456 0.00589 0.00682 0.01018 0.01270 0.01675 0.01703 0.01867 0.01920 0.02027 0.02122 0.02249 0.02315 0.02318 0.02347 0.02438 0.02479 0.02588 0.02712 0.03839 0.04374 0.04718 0.05165 0.05532 0.05556 0.05760 0.05974 0.06021 0.06299 0.07311 0.07539 0.07631 0.08105 0.09233 0.10344 0.10891 0.11361 0.13439 0.13711 0.15673 0.15965 0.15990 0.15998 0.16003 0.16008 0.16022 0.16066 0.16106 0.18024 0.19899 0.22227 0.23172 0.23530 0.23822 0.24155 0.24628 0.24731 0.24926 0.24974 0.24993 0.25010 0.25031 0.25077 0.25127 0.25175 0.25863 0.26472 0.27093 0.29350 0.30030 0.30706 0.31624 0.31979 0.32493 0.33651 0.34662 0.34759 0.34786 0.34834 0.34852 0.34864 0.34898 0.34908 0.34982 0.35013 0.35083 0.35206 0.35650 0.35789 0.35838 0.36804 0.42724 0.43519 0.44117 0.44735 0.45925 0.46340 0.47279 0.47865 0.48704 0.49393 0.50299 0.53318 0.54033 0.54864 0.55723 0.59538 0.66120 0.70146 0.99218 1.03121 -2.53143108e-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 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.43600 3.32842 2.55210 2.58796 2.58999 2.51147 2.77225 2.31198 2.29223 2.63312 2.67059 2.58839 2.64961 2.63490 2.68360 2.44670 2.85507 2.63771 2.64657 2.91709 2.06057 2.06128 2.62911 2.62974 2.04670 2.88072 2.05367 2.62691 2.79981 2.61109 2.04403 2.05528 2.06436 2.06444 2.05814 2.85321 2.05997 2.06214 2.06459 2.06476 2.06536 2.05640 2.11457 1.96615 2.20039 1.89634 2.14360 2.24215 1.84498 2.08829 2.14704 2.04688 1.94635 1.93717 1.91176 1.88395 1.89533 1.88780 2.10997 2.10379 2.06917 2.12606 2.08432 2.07264 1.91346 1.92709 1.85023 1.92084 1.94187 1.90935 2.26104 2.23407 1.78796 2.09833 2.04928 2.13553 1.92884 2.16746 2.18686 2.08397 2.07344 2.12562 2.06271 2.12883 2.09137 1.84599 1.92622 1.91758 1.92712 1.91605 1.92923 1.92927 1.92796 1.90391 1.88764 1.90759 1.90723 2.18286 1.90767 2.18979 1.86693 1.88432 1.88010 1.95542 1.96667 1.90673 1.93979 1.93091 1.90360 1.90244 1.89285 1.89329 -0.13827 2.92565 -2.86561 -0.75812 1.29905 -3.09735 -0.02097 0.89637 -2.22046 -2.17074 0.99562 -3.09616 0.02981 -0.02363 3.10235 3.09894 -0.02737 0.00369 -3.12262 0.01667 -3.13280 3.10852 -0.04095 -2.16500 2.08350 -0.04009 1.03268 -1.00201 -3.12559 0.00199 -3.13162 -1.72544 2.45646 0.37310 1.36763 -0.73366 -2.81702 3.07629 -0.04509 -0.01952 -3.14090 0.04978 -3.08248 -3.13926 0.01166 3.13735 1.01445 -1.10488 -1.01359 -3.13648 1.02737 1.02917 -1.09372 3.07013 -3.11336 0.00816 0.00395 3.12547 0.01566 3.13820 -3.10174 0.02081 2.54572 -0.67393 -1.62271 1.44083 0.51592 -2.70374 -3.12091 -0.00476 0.01160 3.12774 1.03737 -1.05119 3.13531 -2.11325 2.08137 -0.01531 3.09440 -0.02231 -0.02826 3.13822 -1.06615 1.04990 3.13102 -3.12778 -1.01173 1.06939 0.99670 3.11275 -1.08931 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 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 -0.00001 -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 -0.00001 -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 0.00001 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 0.00003 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00003 0.00007 -0.00025 -0.00028 -0.00027 -0.00008 0.00003 0.00006 0.00005 -0.00007 -0.00008 -0.00004 -0.00002 0.00008 0.00010 0.00002 0.00000 0.00016 0.00015 0.00002 -0.00007 -0.00014 -0.00022 0.00014 0.00014 0.00013 0.00032 0.00031 0.00030 -0.00003 0.00006 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 -0.00005 -0.00003 -0.00004 -0.00003 0.00006 0.00006 0.00006 0.00005 0.00004 0.00004 -0.00000 0.00003 0.00003 -0.00001 0.00003 0.00004 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00010 0.00014 0.00009 0.00013 0.00012 0.00016 -0.00003 -0.00002 -0.00003 -0.00002 -0.00032 -0.00032 -0.00030 -0.00041 -0.00042 -0.00039 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00006 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00003 -0.00020 -0.00022 -0.00022 -0.00001 -0.00005 -0.00015 -0.00013 -0.00011 -0.00008 0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00004 -0.00006 -0.00002 0.00001 0.00004 0.00007 0.00000 0.00002 -0.00000 -0.00007 -0.00005 -0.00007 0.00004 0.00001 0.00001 0.00000 -0.00000 -0.00009 -0.00010 -0.00011 -0.00011 -0.00006 -0.00002 0.00003 0.00007 0.00012 -0.00003 0.00002 -0.00009 -0.00009 -0.00011 -0.00009 -0.00009 -0.00011 -0.00007 -0.00007 -0.00008 0.00002 -0.00003 0.00000 -0.00005 0.00001 -0.00001 0.00004 0.00002 0.00014 0.00013 0.00013 0.00012 0.00015 0.00014 0.00005 0.00002 0.00000 -0.00003 0.00005 0.00004 0.00004 0.00008 0.00008 0.00008 -0.00004 -0.00001 -0.00002 0.00001 0.00009 0.00010 0.00010 0.00013 0.00013 0.00013 0.00010 0.00010 0.00010 0.00009 0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00003 -0.00002 0.00005 0.00001 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00004 0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00004 -0.00046 -0.00050 -0.00048 -0.00009 -0.00001 -0.00009 -0.00008 -0.00018 -0.00017 -0.00003 0.00001 0.00005 0.00009 0.00004 -0.00000 0.00012 0.00008 -0.00001 -0.00006 -0.00010 -0.00015 0.00015 0.00016 0.00013 0.00025 0.00026 0.00023 0.00001 0.00006 -0.00003 -0.00003 -0.00003 -0.00014 -0.00015 -0.00014 -0.00016 -0.00010 -0.00006 0.00001 0.00013 0.00018 0.00002 0.00007 -0.00006 -0.00005 -0.00011 -0.00007 -0.00006 -0.00012 -0.00004 -0.00003 -0.00009 0.00002 -0.00005 0.00001 -0.00006 0.00004 0.00003 0.00006 0.00004 0.00024 0.00027 0.00022 0.00025 0.00027 0.00029 0.00002 -0.00001 -0.00003 -0.00005 -0.00027 -0.00028 -0.00026 -0.00033 -0.00034 -0.00032 -0.00005 -0.00002 -0.00003 -0.00000 0.00007 0.00009 0.00007 0.00013 0.00014 0.00012 0.00009 0.00010 0.00008 3.43609 3.32843 2.55209 2.58798 2.58997 2.51144 2.77228 2.31197 2.29221 2.63313 2.67056 2.58838 2.64966 2.63491 2.68356 2.44667 2.85508 2.63769 2.64657 2.91707 2.06057 2.06127 2.62912 2.62974 2.04670 2.88074 2.05366 2.62691 2.79982 2.61110 2.04403 2.05529 2.06436 2.06445 2.05815 2.85319 2.05998 2.06213 2.06459 2.06476 2.06536 2.05638 2.11454 1.96616 2.20041 1.89633 2.14361 2.24215 1.84498 2.08829 2.14703 2.04689 1.94631 1.93717 1.91175 1.88397 1.89535 1.88780 2.10996 2.10381 2.06916 2.12606 2.08432 2.07264 1.91344 1.92709 1.85019 1.92086 1.94187 1.90939 2.26107 2.23405 1.78795 2.09832 2.04930 2.13554 1.92885 2.16746 2.18684 2.08397 2.07344 2.12562 2.06270 2.12883 2.09137 1.84597 1.92622 1.91756 1.92713 1.91607 1.92923 1.92929 1.92795 1.90391 1.88764 1.90759 1.90722 2.18289 1.90764 2.18980 1.86691 1.88429 1.88011 1.95540 1.96670 1.90676 1.93981 1.93090 1.90361 1.90245 1.89284 1.89327 -0.13825 2.92569 -2.86607 -0.75862 1.29856 -3.09744 -0.02099 0.89628 -2.22053 -2.17092 0.99545 -3.09619 0.02982 -0.02358 3.10244 3.09898 -0.02737 0.00381 -3.12254 0.01666 -3.13285 3.10842 -0.04109 -2.16485 2.08365 -0.03996 1.03293 -1.00175 -3.12536 0.00200 -3.13156 -1.72547 2.45643 0.37307 1.36748 -0.73380 -2.81716 3.07613 -0.04519 -0.01958 -3.14090 0.04991 -3.08230 -3.13924 0.01173 3.13729 1.01440 -1.10499 -1.01365 -3.13654 1.02725 1.02914 -1.09375 3.07004 -3.11334 0.00811 0.00396 3.12541 0.01570 3.13823 -3.10168 0.02085 2.54596 -0.67367 -1.62248 1.44108 0.51618 -2.70344 -3.12089 -0.00477 0.01157 3.12769 1.03711 -1.05147 3.13506 -2.11358 2.08103 -0.01563 3.09435 -0.02233 -0.02829 3.13822 -1.06608 1.04998 3.13109 -3.12765 -1.01159 1.06951 0.99679 3.11285 -1.08923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001665 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.258572e-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 R38 R39 R40 R41 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 16 16 18 19 20 21 22 23 23 23 25 25 25 26 26 26 16 18 20 22 22 24 25 17 24 11 14 17 17 19 22 19 13 15 18 16 27 28 15 20 29 24 30 21 23 21 31 32 33 34 35 26 36 37 38 39 40 1.8183 1.7613 1.3505 1.3695 1.3706 1.329 1.467 1.2234 1.213 1.3934 1.4132 1.3697 1.4021 1.3943 1.4201 1.2947 1.5108 1.3958 1.4005 1.5437 1.0904 1.0908 1.3913 1.3916 1.0831 1.5244 1.0868 1.3901 1.4816 1.3817 1.0817 1.0876 1.0924 1.0925 1.0891 1.5099 1.0901 1.0912 1.0925 1.0926 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 24 11 11 14 17 17 19 9 13 13 15 12 12 12 16 16 27 9 9 15 12 12 14 1 1 1 13 13 24 7 7 9 2 2 12 10 10 11 3 3 14 18 18 20 4 4 4 5 5 10 19 19 19 33 33 34 6 6 8 6 6 6 26 26 36 25 25 25 38 38 39 6 9 9 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 14 17 17 19 22 22 19 15 18 18 16 27 28 27 28 28 15 20 20 14 29 29 13 24 30 24 30 30 9 10 10 12 21 21 11 23 23 14 21 21 20 31 31 5 10 32 10 32 32 33 34 35 34 35 35 8 16 16 26 36 37 36 37 37 38 39 40 39 40 40 117.8228 121.156 112.652 126.0729 108.6525 122.8191 128.4659 105.7097 119.6504 123.0165 117.2778 111.5174 110.9916 109.536 107.9423 108.5943 108.1628 120.8924 120.5383 118.5545 121.8141 119.4228 118.7532 109.6331 110.4142 106.0105 110.0559 111.2607 109.398 129.5479 128.0027 102.4427 120.2255 117.4154 122.3571 110.5142 124.1863 125.2978 119.4029 118.7994 121.7889 118.1844 121.9731 119.8265 105.7673 110.3642 109.8695 110.4158 109.7815 110.5367 110.5393 110.4638 109.0862 108.1538 109.297 109.2764 125.0688 109.3013 125.4659 106.9672 107.9635 107.7218 112.0371 112.682 109.2478 111.1417 110.6328 109.0683 109.002 108.4523 108.4773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 25 25 24 24 24 14 17 11 11 17 17 11 11 14 14 19 19 22 22 17 17 22 22 17 17 17 19 19 19 9 9 15 15 15 18 18 18 13 13 18 18 13 13 15 15 12 12 12 27 27 27 28 28 28 9 9 20 20 9 9 15 15 1 1 13 13 30 30 2 2 12 12 10 10 10 11 11 11 3 3 14 14 6 6 6 36 36 36 37 37 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 24 24 25 25 25 11 11 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 19 19 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 15 15 15 15 20 20 20 20 24 24 24 24 24 24 21 21 21 21 23 23 23 23 23 23 21 21 21 21 26 26 26 26 26 26 26 26 8 16 26 36 37 19 19 15 20 15 20 7 10 7 10 7 9 7 9 11 23 11 23 4 5 32 4 5 32 10 23 16 27 28 16 27 28 14 29 14 29 2 21 2 21 1 24 30 1 24 30 1 24 30 12 29 12 29 3 21 3 21 6 8 6 8 6 8 20 31 20 31 33 34 35 33 34 35 18 31 18 31 38 39 40 38 39 40 38 39 -7.9222 167.6272 -164.1875 -43.4368 74.43 -177.4649 -1.2016 51.3583 -127.2228 -124.3743 57.0446 -177.3971 1.7082 -1.3537 177.7516 177.5562 -1.5683 0.2114 -178.913 0.9549 -179.4959 178.1049 -2.346 -124.0454 119.3756 -2.2968 59.1682 -57.4109 -179.0832 0.1142 -179.4288 -98.8603 140.7451 21.3771 78.3592 -42.0354 -161.4033 176.2586 -2.5835 -1.1184 -179.9605 2.8521 -176.613 -179.8666 0.6683 179.7569 58.1239 -63.305 -58.0742 -179.7072 58.8639 58.9673 -62.6657 175.9054 -178.3821 0.4675 0.2265 179.0761 0.8972 179.8058 -177.7165 1.192 145.8591 -38.6135 -92.9742 82.5532 29.56 -154.9126 -178.8148 -0.2729 0.6645 179.2065 59.4371 -60.2288 179.6401 -121.0803 119.2538 -0.8773 177.296 -1.2782 -1.6189 179.8068 -61.0859 60.1546 179.3942 -179.2086 -57.9681 61.2715 57.1069 178.3473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0515583598 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 0 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0634,1.5056,-1.501;-3.634,-2.6088,.425;1.2295,-2.4297,1.5937;5.9428,.4137,.4034;5.6448,.4512,-1.7388;-2.3453,1.4958,1.1628;3.1222,-2.1725,-.5488;-2.567,2.8543,-.6023;1.7714,-.3266,-.1116;3.8606,.0438,-.3963;1.9401,1.0276,-.0348;-1.8531,-.866,-.6367;-2.9713,-.2153,-1.4006;.4918,-.8898,-.0174;-.5616,-.3693,-.7524;-3.7673,.7622,-.5247;2.9338,-.9874,-.3675;-2.0535,-1.9362,.2322;3.1941,1.24,-.2017;.2399,-1.9441,.8466;-1.0192,-2.4901,.9678;5.2469,-.159,-.6017;3.826,2.5752,-.1847;-2.8463,1.8482,-.0027;-1.2563,2.2743,1.7033;-.6996,1.5222,2.8833;-3.6619,-.9607,-1.7955;-2.5605,.3287,-2.2516;-.3747,.4591,-1.4242;-4.2472,.2423,.3033;-1.1871,-3.3143,1.648;5.474,-1.2216,-.6532;4.3515,2.7772,-1.1173;4.5376,2.6708,.6343;3.054,3.3291,-.0557;-.4934,2.4099,.9355;-1.6289,3.2572,1.9956;-1.4381,1.4037,3.6758;-.3354,.5357,2.5943;.1414,2.0804,3.2925; 0.000000 4.762415 0.000000 8.041347 5.005102 0.000000 11.223006 10.042473 5.631824 0.000000 10.762588 10.007033 6.236971 2.163163 0.000000 3.805762 4.364980 5.326769 8.392933 8.564611 0.000000 9.024290 6.839876 2.870306 3.943501 3.829264 6.802898 0.000000 2.976359 5.660290 6.866984 8.909812 8.631317 2.238320 7.591920 0.000000 7.211172 5.891852 2.761273 4.267852 4.272712 4.678956 2.328720 5.401849 0.000000 9.110177 7.992525 4.123295 2.260931 2.269663 6.561488 2.341104 7.018203 2.140891 0.000000 7.171244 6.671243 3.887194 4.073202 4.118334 4.474180 3.449977 4.896137 1.366917 2.187938 0.000000 4.083760 2.708459 4.113642 7.968483 7.692115 3.009763 5.144725 3.788299 3.701842 5.790774 4.282156 0.000000 2.710805 3.082318 5.613875 9.116564 8.648424 3.145019 6.456472 3.197380 4.915949 6.910219 5.247099 1.502416 0.000000 6.228893 4.491438 2.347544 5.620456 5.595931 3.890140 2.974301 4.869915 1.401144 3.516274 2.402965 2.425490 3.789646 0.000000 4.933738 3.980115 3.599600 6.652530 6.337590 3.213761 4.106443 3.799384 2.419695 4.455724 2.953741 1.388635 2.500129 1.385928 0.000000 1.784831 3.504717 6.296279 9.760611 9.495158 2.325522 7.488471 2.413238 5.659752 7.662765 5.734524 2.515439 1.535037 4.596338 3.407140 0.000000 8.453113 6.811237 2.971757 3.407578 3.361430 6.031408 1.213546 6.713604 1.361418 1.386851 2.271288 4.796068 6.044313 2.468913 3.570437 6.927536 0.000000 4.889753 1.728460 3.588121 8.336186 8.297434 3.567933 5.239534 4.889672 4.163917 6.268357 4.980389 1.393000 2.543640 2.763298 2.377074 3.285037 5.112031 0.000000 8.363317 7.863133 4.533201 2.933322 2.998427 5.710772 3.430821 5.996384 2.118170 1.383051 1.282786 5.486284 6.447288 3.445603 4.122878 6.985271 2.248681 6.149279 0.000000 6.748051 3.953083 1.331610 6.186952 6.452407 4.314670 3.210358 5.744722 2.424760 4.313469 3.535312 2.782655 4.283729 1.386131 2.383060 5.026124 3.105833 2.374261 4.468135 0.000000 6.198005 2.673147 2.334943 7.564427 7.770811 4.205219 4.421759 5.781224 3.692284 5.665211 4.705011 2.430493 3.820265 2.411386 2.768791 4.511810 4.434819 1.384717 5.747461 1.377791 0.000000 10.482401 9.269557 5.110281 1.350003 1.350461 7.968252 2.927668 8.374712 3.513874 1.415946 3.558677 7.135204 8.257080 4.846209 5.814188 9.061425 2.468037 7.559654 2.516112 5.509354 6.867370 0.000000 9.049762 9.104804 5.912199 3.082062 3.199179 6.408309 4.813392 6.412687 3.556368 2.540440 2.444212 6.655772 7.447747 4.811545 5.314434 7.814169 3.677216 7.422614 1.477318 5.860671 7.103650 3.109449 0.000000 2.697692 4.546236 6.120554 8.914742 8.778684 1.316668 7.217153 1.204038 5.105396 6.956614 4.856376 2.958955 2.495607 4.317418 3.271001 1.516632 6.448596 3.873736 6.074283 4.962634 4.806338 8.359889 6.714328 0.000000 5.035115 5.579610 5.321496 7.548435 7.924429 1.443645 6.634481 2.714776 4.384667 5.963729 3.846027 3.961453 4.332866 4.003449 3.674402 3.681812 5.699476 4.530765 4.950256 4.557082 4.826599 7.316046 5.430008 2.370704 0.000000 6.185800 5.631924 4.582774 7.176422 7.922269 2.380938 6.327380 4.172575 4.300389 5.808374 3.965847 4.407260 5.150824 3.956081 4.100538 4.647840 5.483416 4.563040 4.975766 4.128649 4.457487 7.094500 5.568040 3.611557 1.505922 0.000000 2.851924 2.765476 6.129429 9.948579 9.413282 4.064438 7.003251 4.144446 5.723402 7.717182 6.199626 2.150206 1.090132 4.518852 3.324110 2.143437 6.748544 2.765963 7.374787 4.813710 4.118091 9.024026 8.435964 3.430640 5.337947 6.068821 0.000000 2.865808 4.116452 6.062892 8.908592 8.222211 3.614784 6.438010 3.016414 4.875848 6.689875 5.065370 2.129705 1.090336 3.974057 2.594328 2.150889 5.955627 3.399453 6.176414 4.754623 4.548122 7.994687 7.078594 2.729138 4.596455 5.590515 1.755956 0.000000 4.804673 4.842989 4.475059 6.576724 6.027693 3.413337 4.463129 3.349394 2.635478 4.378022 2.758953 2.135889 2.682863 2.132959 1.082824 3.522886 3.762349 3.361497 3.852348 3.362944 3.851593 5.714928 4.864170 3.171662 3.722002 4.448590 3.599878 2.340807 0.000000 2.348930 2.918833 6.228841 10.191970 10.102731 2.434599 7.801575 3.235066 6.059611 8.140392 6.246094 2.800600 2.177322 4.882897 3.882302 1.089113 7.316373 3.092490 7.524875 5.020923 4.281022 9.545528 8.417696 2.152903 3.877443 4.569408 2.488970 3.062650 4.245896 0.000000 6.940649 2.825023 2.573933 8.141401 8.504311 4.971303 4.969824 6.709591 4.557922 6.398101 5.609222 3.414275 4.699030 3.386796 3.850459 5.291063 5.143778 2.157312 6.584652 2.134517 1.081736 7.510807 7.948346 5.668253 5.589240 5.015441 4.849941 5.510371 4.933235 4.880736 0.000000 10.917580 9.275918 4.952192 2.002556 2.001465 8.474936 2.538984 9.015160 3.847603 2.066486 4.234413 7.335826 8.537841 5.033570 6.096302 9.452726 2.566925 7.612996 3.385431 5.492443 6.811679 1.087820 4.165486 8.892453 7.941740 7.625545 9.210728 8.337399 6.134073 9.877258 7.351544 0.000000 9.508168 9.754822 6.648982 3.229727 2.732992 7.189516 5.131684 6.938096 4.159650 2.869176 3.169848 7.211270 7.915773 5.436369 5.845710 8.386138 4.092025 8.066094 2.130976 6.561454 7.806229 3.112704 1.089375 7.342701 6.297356 6.564634 8.868275 7.420126 5.273050 9.076482 8.685027 4.179227 0.000000 9.904357 9.731040 6.154640 2.668847 3.432852 7.002472 5.182758 7.213724 4.146484 2.901975 3.145605 7.413929 8.297848 5.428699 6.096447 8.599868 4.118087 8.051624 2.133365 6.309691 7.591072 3.168386 1.089179 7.456892 5.905007 5.814288 9.291021 8.012311 5.767126 9.120315 8.343922 4.205413 1.764703 0.000000 8.444324 8.956527 6.262060 4.129854 4.222251 5.830848 5.524066 5.667447 3.874638 3.399934 2.556951 6.482051 7.118729 4.936112 5.218805 7.303408 4.329451 7.341188 2.098908 6.044793 7.176473 4.156141 1.086711 6.083618 4.773429 5.098298 8.156737 6.734048 4.676084 7.935071 8.063754 5.188668 1.764985 1.763640 0.000000 5.257221 5.942293 5.179126 6.759721 6.976130 2.077648 6.022780 2.619471 3.703293 5.131274 2.962126 3.879684 4.299859 3.572999 3.252255 3.945278 4.998583 4.670854 4.032390 4.416182 4.928189 6.474041 4.465425 2.594561 1.090808 2.150451 5.371961 4.331444 3.063937 4.380497 5.809888 7.163968 5.274750 5.046814 3.796324 0.000000 5.204745 6.395109 6.377573 8.243353 8.644468 2.075866 7.650409 2.791230 5.370897 6.795777 4.672426 4.896947 5.039307 5.074160 4.673535 4.141217 6.664860 5.501058 5.670936 5.645043 5.870231 8.105128 5.914007 2.731364 1.091115 2.159197 6.024616 5.242358 4.593193 4.336920 6.595515 8.805012 6.759207 6.342185 5.113043 1.769500 0.000000 6.320779 5.611586 5.113289 8.134276 8.966157 2.673312 7.171596 4.656232 5.257279 6.819637 5.032095 4.890918 5.544540 4.756431 4.849757 4.845725 6.417110 4.836504 6.043112 4.693354 4.761287 8.088685 6.632250 3.963841 2.163721 1.089687 6.361684 6.127741 5.294612 4.540235 5.141393 8.567915 7.640701 6.823853 6.149014 3.068242 2.509059 0.000000 6.329759 5.047239 3.499077 6.650622 7.385460 2.647784 5.400716 4.535824 3.536083 5.176103 3.511678 3.835027 4.844718 3.088169 3.474210 4.642998 4.666892 3.826419 4.557523 3.087831 3.502617 6.469771 5.403673 3.843419 2.159750 1.090566 5.707470 5.336328 4.019398 4.542800 4.055011 6.883549 6.384955 5.669758 5.129679 2.507826 3.072234 1.771720 0.000000 7.099158 6.668240 4.940761 6.691883 7.632528 3.325843 6.459694 4.806618 4.476467 5.620274 3.926140 5.300779 6.081526 4.460934 4.780815 5.620241 5.532184 5.506026 4.715397 4.710503 5.257450 6.800366 5.090394 4.454100 2.125259 1.089279 7.042842 6.411390 5.014214 5.619091 5.794145 7.410019 6.136549 5.171160 4.610093 2.463170 2.490231 1.760605 1.760980 0.000000 C15H14Cl2F3N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0803,-1.6029,-1.3229;3.6124,2.7076,.0717;-1.2452,2.6279,1.2754;-5.9311,-.3922,.4766;-5.6393,-.6982,-1.6449;2.3706,-1.2833,1.3302;-3.1416,2.0812,-.8087;2.6015,-2.8524,-.2492;-1.7695,.3199,-.1468;-3.8556,-.1053,-.3729;-1.9233,-1.0153,.102;1.8473,.8258,-.7522;2.97,.095,-1.4324;-.4959,.9037,-.1305;.5608,.305,-.7982;3.7793,-.7551,-.4431;-2.9399,.9308,-.4793;2.0386,1.9997,-.0271;-3.1755,-1.2601,-.0311;-.2528,2.0617,.5915;1.0008,2.6317,.6369;-5.2445,.0554,-.5961;-3.7928,-2.5889,.1581;2.8718,-1.7755,.2167;1.2917,-1.9981,1.97;.7306,-1.1081,3.0474;3.6512,.7913,-1.9218;2.5625,-.5568,-2.2056;.3808,-.6038,-1.3586;4.2561,-.1293,.3101;1.1618,3.5372,1.2062;-5.4834,1.1005,-.7811;-4.319,-2.9131,-.739;-4.5008,-2.5871,.9858;-3.0123,-3.3123,.3783;.5281,-2.2379,1.229;1.676,-2.9321,2.3829;1.4702,-.8823,3.8152;.3548,-.1701,2.6372;-.103,-1.6185,3.5279; 0.3025847 0.0981975 0.0857487 -101.56783 -101.55187 -24.71497 -24.71425 -24.71378 -19.18521 -19.13231 -19.12063 -14.41086 -14.39649 -14.35986 -10.39063 -10.32964 -10.32254 -10.28286 -10.27084 -10.25370 -10.25350 -10.24222 -10.22667 -10.20828 -10.20025 -10.19913 -10.19597 -10.17971 -10.15823 -9.48331 -9.46708 -7.24769 -7.23824 -7.23769 -7.23158 -7.22179 -7.22166 -1.29789 -1.26059 -1.23195 -1.13618 -1.13120 -1.05739 -1.04756 -0.98557 -0.92472 -0.89273 -0.88501 -0.85372 -0.80983 -0.78872 -0.78647 -0.76306 -0.74568 -0.72691 -0.68887 -0.67254 -0.65673 -0.64298 -0.63433 -0.61346 -0.59198 -0.58989 -0.58113 -0.57594 -0.56248 -0.55298 -0.53778 -0.52837 -0.51271 -0.50812 -0.49942 -0.49642 -0.48699 -0.47561 -0.46370 -0.46045 -0.46008 -0.45876 -0.45254 -0.44644 -0.44055 -0.43385 -0.43113 -0.42268 -0.42085 -0.41772 -0.39985 -0.39726 -0.39477 -0.39293 -0.38805 -0.38148 -0.37835 -0.36771 -0.36113 -0.36043 -0.35131 -0.33707 -0.33129 -0.32198 -0.31746 -0.31349 -0.30574 -0.30400 -0.28004 -0.26818 -0.24377 -0.04586 -0.03390 -0.02511 -0.01010 0.00008 0.00577 0.01211 0.01484 0.01851 0.02071 0.02392 0.02730 0.02949 0.03721 0.04164 0.04270 0.04788 0.05020 0.05614 0.06079 0.06314 0.06653 0.07043 0.07342 0.08090 0.08325 0.08547 0.08953 0.09251 0.09737 0.09878 0.10066 0.10457 0.10721 0.10889 0.11065 0.11255 0.11607 0.11861 0.12062 0.12829 0.12963 0.13207 0.13493 0.13847 0.14265 0.14337 0.14658 0.14966 0.15099 0.15339 0.16010 0.16340 0.16556 0.16719 0.16937 0.17452 0.17632 0.17818 0.18057 0.18341 0.18682 0.18904 0.19187 0.19306 0.19695 0.20039 0.20283 0.20380 0.20759 0.21040 0.21310 0.21484 0.21873 0.22324 0.22634 0.22755 0.23160 0.23488 0.23701 0.24061 0.24319 0.24610 0.24774 0.25079 0.25673 0.25823 0.26054 0.26268 0.26876 0.27096 0.27554 0.27810 0.28014 0.28242 0.28415 0.28784 0.28898 0.29270 0.29676 0.29863 0.30688 0.31273 0.31413 0.31593 0.32187 0.32461 0.32962 0.33086 0.33530 0.33730 0.33934 0.34232 0.34719 0.34906 0.35201 0.35631 0.35826 0.36035 0.36398 0.36849 0.36933 0.37167 0.37948 0.38208 0.38433 0.39078 0.39228 0.39369 0.40292 0.40490 0.40918 0.41715 0.41841 0.42970 0.43285 0.43403 0.44235 0.45009 0.45350 0.45699 0.46092 0.46384 0.46806 0.47331 0.47647 0.48352 0.48722 0.49025 0.49315 0.50292 0.50726 0.51010 0.51604 0.52597 0.52719 0.54144 0.54409 0.55091 0.56304 0.56667 0.57329 0.58078 0.58761 0.58916 0.59464 0.60052 0.60542 0.60948 0.61428 0.61924 0.62562 0.63537 0.63810 0.64012 0.64626 0.65793 0.66737 0.66793 0.67276 0.67696 0.68027 0.68441 0.68900 0.70164 0.70495 0.71069 0.71246 0.71778 0.72495 0.73067 0.73476 0.73639 0.74763 0.75029 0.75244 0.76069 0.77079 0.77265 0.78269 0.78398 0.79140 0.80350 0.81414 0.82561 0.83285 0.84646 0.85174 0.86200 0.86758 0.87393 0.88373 0.88936 0.89933 0.90105 0.90817 0.91386 0.92014 0.92652 0.93404 0.94190 0.94387 0.95111 0.96096 0.96837 0.97432 0.97781 0.98881 0.99674 1.00483 1.00646 1.01122 1.01604 1.02410 1.03554 1.03861 1.03981 1.05165 1.06107 1.07456 1.07636 1.08610 1.09975 1.10102 1.10494 1.12540 1.12725 1.13057 1.13689 1.14638 1.15604 1.16904 1.17507 1.18718 1.20730 1.20893 1.21335 1.22201 1.22838 1.24129 1.24821 1.24894 1.26254 1.28244 1.28326 1.29019 1.29966 1.30388 1.31130 1.32569 1.33254 1.35280 1.35605 1.37318 1.38096 1.39065 1.39926 1.40762 1.41416 1.42203 1.42463 1.43753 1.44155 1.46370 1.46971 1.47295 1.48226 1.49080 1.49650 1.50343 1.51343 1.52485 1.53015 1.53401 1.54590 1.54866 1.56183 1.57631 1.58235 1.58860 1.59362 1.59770 1.59983 1.61027 1.61503 1.62123 1.62686 1.63231 1.64096 1.64994 1.66000 1.66500 1.67822 1.67844 1.69276 1.69467 1.70877 1.70943 1.72401 1.72499 1.72914 1.74196 1.75432 1.75725 1.78032 1.78728 1.79301 1.79543 1.80884 1.81981 1.82571 1.83239 1.83560 1.85329 1.85463 1.86858 1.87572 1.89024 1.90129 1.90833 1.92474 1.94036 1.94583 1.96855 1.97130 1.97905 1.98947 2.00323 2.01611 2.02600 2.03775 2.04653 2.05488 2.06842 2.08614 2.09362 2.11358 2.11823 2.12320 2.13660 2.14496 2.15239 2.15881 2.16911 2.18120 2.18739 2.20562 2.22522 2.23813 2.24960 2.25554 2.28203 2.28509 2.29888 2.30908 2.31911 2.34109 2.34169 2.34873 2.36293 2.37597 2.38363 2.41541 2.42729 2.43087 2.46991 2.47916 2.49071 2.49223 2.50150 2.50844 2.53522 2.55081 2.55573 2.56619 2.57380 2.58809 2.59200 2.59628 2.60788 2.62051 2.62818 2.63681 2.64584 2.65972 2.66840 2.68583 2.69257 2.69686 2.71996 2.72775 2.74171 2.75231 2.75974 2.77118 2.77991 2.78859 2.79905 2.81398 2.82257 2.82860 2.83815 2.85068 2.86118 2.87423 2.88317 2.89151 2.89581 2.90263 2.91529 2.92308 2.93919 2.95198 2.95893 2.96619 2.98355 2.99633 3.00194 3.02626 3.03383 3.06808 3.07418 3.08306 3.11926 3.14231 3.16282 3.18540 3.20010 3.20872 3.21904 3.25064 3.26514 3.29099 3.29273 3.32378 3.33217 3.35896 3.37987 3.40212 3.44791 3.45800 3.48679 3.54528 3.55161 3.59347 3.60893 3.61475 3.66573 3.67413 3.68655 3.73654 3.75594 3.76882 3.78264 3.78943 3.80000 3.80891 3.81479 3.82097 3.83464 3.83911 3.84668 3.85300 3.86986 3.87668 3.88212 3.91859 3.97084 3.98795 4.01963 4.03587 4.04130 4.07700 4.09498 4.11811 4.13282 4.13645 4.16135 4.17620 4.18528 4.19094 4.24474 4.29979 4.33553 4.63812 4.67953 4.76773 4.85243 4.89428 4.90009 5.05625 5.07501 5.09672 5.11707 5.12609 5.22075 5.29150 5.40339 5.54591 5.65513 5.81694 5.89407 6.32798 6.35141 6.35706 6.37716 6.39162 6.48739 6.59985 6.71013 6.79218 9.79388 9.82193 23.55255 23.64542 23.77482 23.85898 23.87451 23.90060 23.91543 23.92287 23.94676 23.97039 23.99697 24.00604 24.06097 24.10371 24.17552 25.90508 25.94413 26.03061 26.23800 26.66576 26.80635 35.50496 35.57034 35.66715 49.92118 50.02268 50.05113 66.75251 66.81126 66.83318 215.79133 215.82340 1-A. -2.7516 -1.0021 2.7948 4.0480 -175.4836 -177.5185 -158.8149 25.9872 3.3978 -4.9579 -4.8779 -6.9128 11.7908 25.9872 3.3978 -4.9579 -136.1654 3.2626 16.8727 -56.3198 22.0475 30.5919 -5.5169 -14.0991 37.6271 -15.6808 -10950.4993 -3121.1537 -1284.0030 117.0041 133.2410 284.8116 15.6984 21.8424 -6.5174 -2370.6859 -2033.8553 -703.1416 -73.9433 45.5710 6.0573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1249,1.4668,-1.5806;-3.6419,-2.6161,.4772;1.2465,-2.3188,1.7018;6.0674,.292,.295;5.6486,.5092,-1.8383;-2.4528,1.4888,1.1804;3.1108,-2.1598,-.5844;-2.5474,2.8395,-.6242;1.7952,-.2792,-.0951;3.9046,.0579,-.4213;2.0004,1.0952,.0077;-1.8461,-.8609,-.637;-2.9705,-.2395,-1.432;.5006,-.8353,.014;-.5529,-.3485,-.7532;-3.7935,.7453,-.5743;2.9453,-.9641,-.3854;-2.042,-1.9089,.2711;3.2673,1.2761,-.1888;.2469,-1.8648,.9153;-1.0096,-2.4246,1.0461;5.2732,-.1811,-.7154;3.9593,2.5859,-.1626;-2.8887,1.8419,-.0244;-1.3564,2.2671,1.7672;-.7985,1.4512,2.9086;-3.6498,-1.0037,-1.8109;-2.5586,.3021,-2.2845;-.3623,.463,-1.4448;-4.2841,.2348,.2503;-1.1705,-3.2257,1.7548;5.4525,-1.2441,-.8596;4.4501,2.7793,-1.1192;4.7214,2.5997,.62;3.2294,3.3704,.0324;-.614,2.4421,.9884;-1.7665,3.2238,2.0949;-1.5579,1.2728,3.6735;-.4242,.4902,2.548;.0311,1.9968,3.3654; 0.000000 4.806741 0.000000 8.105576 5.048181 0.000000 11.409104 10.137098 5.660072 0.000000 10.819037 10.071809 6.317292 2.184950 0.000000 3.842443 4.331132 5.334224 8.649292 8.700810 0.000000 9.053859 6.850811 2.954241 3.940359 3.890539 6.883327 0.000000 3.072852 5.672255 6.812613 9.030532 8.606866 2.256129 7.550484 0.000000 7.289974 5.945637 2.773068 4.327862 4.302175 4.774728 2.346694 5.372552 0.000000 9.212055 8.056498 4.149911 2.290351 2.291947 6.710389 2.361164 7.029009 2.160935 0.000000 7.309702 6.769768 3.885043 4.155502 4.130357 4.621841 3.489753 4.911705 1.393385 2.210384 0.000000 4.130333 2.747221 4.142411 8.051183 7.712961 3.031879 5.124500 3.766268 3.727065 5.827625 4.363199 0.000000 2.752278 3.121592 5.650479 9.216856 8.661089 3.174916 6.433418 3.211170 4.949887 6.955425 5.344602 1.510838 0.000000 6.284047 4.532760 2.367654 5.686777 5.633850 3.935013 2.987566 4.816805 1.413216 3.546074 2.444639 2.435439 3.807210 0.000000 4.988284 4.024649 3.625937 6.733386 6.353861 3.274743 4.090538 3.762639 2.439621 4.488336 3.030313 1.395814 2.513454 1.391264 0.000000 1.818252 3.525283 6.322248 9.909587 9.529251 2.330108 7.490622 2.437405 5.702027 7.730290 5.833624 2.525142 1.543656 4.613438 3.424868 0.000000 8.512748 6.845780 3.012960 3.433394 3.404230 6.132528 1.223448 6.685360 1.369719 1.402112 2.299509 4.799116 6.051277 2.480495 3.571015 6.954836 0.000000 4.932450 1.761323 3.609568 8.402805 8.333154 3.541150 5.229344 4.858396 4.184989 6.301576 5.043311 1.400507 2.559280 2.771905 2.387792 3.290469 5.118317 0.000000 8.509035 7.958010 4.536656 3.007194 2.996557 5.885543 3.462156 6.036969 2.143552 1.394332 1.294738 5.560088 6.538636 3.486247 4.189541 7.091271 2.271697 6.208423 0.000000 6.796016 3.984842 1.350513 6.238181 6.511241 4.313316 3.246248 5.684022 2.435626 4.343052 3.558076 2.792503 4.301578 1.391599 2.392286 5.035494 3.128072 2.378220 4.495226 0.000000 6.243311 2.699876 2.351801 7.617580 7.826707 4.173159 4.439123 5.732803 3.711024 5.697807 4.746257 2.444930 3.842023 2.423131 2.785016 4.519286 4.452364 1.390101 5.788924 1.381728 0.000000 10.563429 9.318285 5.160128 1.369487 1.370566 8.128563 2.934048 8.384179 3.534252 1.420100 3.586463 7.152109 8.275068 4.872156 5.828691 9.115049 2.478094 7.580948 2.534614 5.545975 6.899945 0.000000 9.262047 9.232975 5.906893 3.149004 3.158264 6.642410 4.839424 6.527943 3.591180 2.541815 2.467457 6.768129 7.590556 4.868094 5.414739 7.978917 3.698664 7.510425 1.481598 5.895103 7.159278 3.112635 0.000000 2.750175 4.548982 6.114820 9.094867 8.828999 1.329014 7.233363 1.212995 5.142281 7.034864 4.945933 2.961046 2.514094 4.319300 3.284030 1.524409 6.483809 3.856549 6.184155 4.945151 4.783318 8.437235 6.889621 0.000000 5.103946 5.543771 5.273496 7.821886 8.072159 1.467013 6.714435 2.732231 4.459204 6.111339 3.967098 3.975506 4.373075 4.018356 3.720146 3.706492 5.794764 4.488570 5.117326 4.513158 4.759436 7.490584 5.664109 2.395494 0.000000 6.234686 5.526283 4.455515 7.437480 8.061384 2.392602 6.365822 4.179323 4.329453 5.928676 4.046790 4.360622 5.139808 3.910863 4.087603 4.647462 5.540846 4.448938 5.114277 4.007740 4.305296 7.256989 5.775508 3.622673 1.509853 0.000000 2.886615 2.799211 6.167875 10.026916 9.420691 4.073530 6.967564 4.170551 5.754766 7.754204 6.295870 2.156833 1.090404 4.537035 3.337470 2.146837 6.747566 2.781990 7.461620 4.833044 4.141540 9.027607 8.573237 3.445120 5.362934 6.035790 0.000000 2.904846 4.161370 6.102362 9.003486 8.221875 3.664062 6.410436 3.032293 4.907863 6.730857 5.164093 2.138832 1.090780 3.991947 2.605908 2.155570 5.958437 3.418617 6.267543 4.775491 4.574651 8.002071 7.224993 2.754699 4.660800 5.602420 1.766435 0.000000 4.869142 4.891868 4.497535 6.663218 6.023935 3.509179 4.436440 3.331033 2.650958 4.406659 2.844678 2.146308 2.701174 2.135027 1.083068 3.551157 3.754912 3.375123 3.925983 3.370435 3.868000 5.718958 4.982696 3.209646 3.815819 4.485489 3.618377 2.356794 0.000000 2.361585 2.931192 6.262185 10.351753 10.153543 2.406490 7.817603 3.250354 6.110728 8.218075 6.347753 2.816334 2.186441 4.908561 3.907498 1.086753 7.355650 3.102076 7.635477 5.037871 4.292797 9.614943 8.581978 2.145996 3.873295 4.549218 2.486924 3.067089 4.278480 0.000000 6.984456 2.848065 2.582084 8.178779 8.565006 4.919420 4.993707 6.658987 4.571590 6.424493 5.637128 3.430672 4.723725 3.396606 3.866541 5.298454 5.160969 2.166737 6.613472 2.136787 1.081656 7.542723 7.985362 5.639042 5.495996 4.831543 4.878390 5.539730 4.949443 4.892171 0.000000 10.943074 9.293921 5.040462 2.017639 2.017502 8.609505 2.529405 8.984948 3.858918 2.069597 4.259218 7.312007 8.502024 5.044954 6.072782 9.461920 2.566926 7.608403 3.402384 5.534791 6.839836 1.087610 4.169488 8.932887 8.098754 7.780722 9.155048 8.282430 6.088408 9.910576 7.390922 0.000000 9.675588 9.855917 6.649170 3.286727 2.665843 7.389423 5.145345 7.015272 4.177503 2.861910 3.179149 7.288719 8.017297 5.472478 5.911621 8.508340 4.100649 8.127692 2.127018 6.585852 7.847075 3.099098 1.092412 7.478989 6.504567 6.747978 8.966517 7.524376 5.350804 9.199755 8.712688 4.154468 0.000000 10.152626 9.857452 6.118574 2.691326 3.357563 7.281261 5.166992 7.378399 4.166766 2.865685 3.168930 7.529105 8.452074 5.475547 6.196446 8.795955 4.106791 8.135875 2.126112 6.327708 7.633405 3.133784 1.092455 7.674792 6.194051 6.084924 9.432438 8.167800 5.888409 9.318117 8.362882 4.183132 1.769316 0.000000 8.718947 9.124174 6.251855 4.195295 4.187942 6.094694 5.565806 5.838183 3.923361 3.410952 2.586060 6.641724 7.322239 5.013451 5.362211 7.522013 4.363830 7.464276 2.106327 6.089485 7.251073 4.165309 1.089123 6.306356 5.025551 5.308454 8.357887 6.948616 4.851402 8.144390 8.113842 5.199202 1.779300 1.779109 0.000000 5.282020 5.917381 5.161086 7.053067 7.137690 2.080104 6.125850 2.548841 3.792625 5.299987 3.100256 3.882044 4.313141 3.596322 3.290086 3.928202 5.114551 4.635211 4.220229 4.392712 4.883110 6.666617 4.718081 2.561280 1.090091 2.168650 5.378332 4.367307 3.146645 4.345849 5.746454 7.335257 5.495552 5.350413 4.067827 0.000000 5.279709 6.343401 6.320829 8.556009 8.821673 2.077861 7.742719 2.854993 5.454588 6.965290 4.803871 4.914720 5.087565 5.093725 4.727104 4.168488 6.774311 5.454039 5.860710 5.598082 5.794580 8.309520 6.187656 2.767668 1.091236 2.177416 6.055907 5.323787 4.703556 4.321423 6.485944 8.989137 7.012403 6.682594 5.406814 1.778586 0.000000 6.353517 5.448237 4.965116 8.397777 9.104805 2.657605 7.190980 4.680177 5.277784 6.934201 5.111966 4.818389 5.509043 4.698305 4.820272 4.829072 6.462079 4.683384 6.180682 4.550789 4.568935 8.248705 6.846875 3.971037 2.159446 1.092534 6.295866 6.118997 5.318192 4.497540 4.906014 8.719551 7.831752 7.107374 6.369916 3.077016 2.518327 0.000000 6.332171 4.928567 3.376016 6.874311 7.491221 2.642459 5.415754 4.482211 3.536037 5.267065 3.563431 3.740536 4.780912 3.005540 3.408531 4.600660 4.698241 3.681978 4.662073 2.943074 3.330801 6.600038 5.563641 3.810254 2.153164 1.092622 5.624647 5.286246 3.993410 4.499264 3.872232 7.011048 6.515138 5.885939 5.288886 2.505678 3.078934 1.778992 0.000000 7.164388 6.565906 4.782146 6.983627 7.800502 3.346888 6.508677 4.824504 4.501917 5.753478 3.995704 5.263989 6.084916 4.412831 4.775407 5.631597 5.597165 5.396892 4.860556 4.578313 5.100063 6.991124 5.312678 4.476547 2.133631 1.092939 7.024696 6.442050 5.064175 5.606151 5.595765 7.599060 6.344427 5.468076 4.819194 2.502888 2.520138 1.773142 1.773492 0.000000 C15H14Cl2F3N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1288,-1.631,-1.382;3.6314,2.7177,.015;-1.2426,2.5866,1.3232;-6.0548,-.247,.4015;-5.6542,-.7986,-1.6744;2.483,-1.2306,1.3755;-3.127,2.053,-.8885;2.5718,-2.8509,-.1919;-1.7913,.2832,-.12;-3.9008,-.1157,-.3659;-1.9842,-1.0586,.2025;1.8398,.7954,-.7864;2.9618,.0628,-1.4842;-.5004,.8582,-.1147;.5499,.2624,-.8057;3.801,-.7672,-.4893;-2.9497,.9053,-.5035;2.0355,1.976,-.0588;-3.2513,-1.277,.0508;-.2467,2.0198,.6085;1.0062,2.6017,.6351;-5.2741,.0643,-.6797;-3.9321,-2.5705,.2926;2.9105,-1.7682,.2378;1.3987,-1.9128,2.0904;.8449,-.9292,3.0932;3.6311,.7614,-1.9871;2.5463,-.6104,-2.2351;.3595,-.6501,-1.3572;4.295,-.1286,.2381;1.1672,3.5066,1.2054;-5.4635,1.0895,-.9895;-4.4303,-2.917,-.6157;-4.6866,-2.4645,1.0754;-3.1939,-3.309,.6023;.6505,-2.2146,1.3574;1.8198,-2.8023,2.5618;1.61,-.6262,3.8118;.4592,-.0404,2.5881;.0242,-1.4006,3.6398; 0.3008425 0.0956929 0.0845373 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= 682 682 682 682 682 MxSgAt= 40 MxSgA2= 40. 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= 672 RedAO= T EigKep= 1.25D-06 NBF= 672 NBsUse= 670 1.00D-06 EigRej= 5.16D-07 NBFU= 670 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= 685 685 685 685 685 MxSgAt= 40 MxSgA2= 40. 1 -1.08257714e+00 -3.94266199e-01 1.09955152e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 9 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011911091 0.003606260 -0.006256869 -0.013622820 -0.006807281 0.002465995 0.010486502 -0.005434136 0.009065851 0.009014012 0.005839268 0.010527454 0.005384496 0.006491194 -0.012603345 -0.001871021 -0.008106683 0.006464712 0.003477359 -0.017340863 -0.002866015 0.006315241 0.013347899 -0.006819534 -0.005394893 -0.007267857 0.000736548 0.005851415 0.001439186 -0.000387092 -0.012167205 0.013514573 0.003089101 0.000075435 0.000765559 -0.002708773 0.000554325 -0.002270582 -0.004755306 -0.003503561 -0.000791676 -0.000894707 0.000276730 0.003407234 -0.003593518 0.002322330 -0.004150754 0.004107013 -0.000965546 0.002104378 0.000740081 0.006088676 0.001891074 -0.000411197 0.008729663 0.010616476 -0.000603928 -0.007016475 0.001994063 -0.004436041 -0.000269670 -0.003805798 0.003658933 -0.005882445 -0.011693424 0.000944226 0.001149254 0.003765173 0.000016957 -0.005254081 -0.004816170 0.000427552 0.008159906 0.006312748 0.004432415 0.001633301 -0.001878669 0.002603291 -0.000650639 -0.000310016 0.000599909 0.000277038 0.001095403 -0.000057221 0.000627890 0.000316875 0.000302419 0.000836081 0.001413831 -0.000160843 0.000652768 -0.000081448 0.000231342 -0.000421361 -0.000765294 -0.000149729 0.001484407 -0.000963435 -0.001818706 0.001824743 -0.001423907 0.001429074 -0.002090177 0.000728876 0.000184027 -0.001515153 -0.000925788 -0.002208209 -0.002133374 0.000204088 -0.000798922 -0.002401819 -0.000067991 0.000620864 -0.000169777 -0.001631271 -0.001916759 0.002019538 0.001678883 0.000798952 0.017340863 0.005125778 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2190.38363212264 -2190.38363396293 -0.000001840295 -2190.38363395948 0.000000003452 -2190.38363398924 -0.000000029757 -2190.38363398962 -0.000000000385 -2190.38363398945 0.000000000176 -2190.38363398977 -0.000000000320 -2190.38363398972 0.000000000045 -2190.38363398973 -0.000000000011 -2190.38363399 9 2.183505816623e+03 -1.076257782411e+04 3.589183495984e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323633396 LenY= 11323145494 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) PT103025.400S 2023-03-16T22:20:11.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.075615 0.439574 -0.153525 -0.094126 -0.085991 0.120589 -0.481753 -0.309527 0.229520 -0.452044 -0.099764 0.183402 -0.399173 -0.517678 0.038249 0.282698 0.406220 -0.291315 0.460891 -0.396163 -0.215558 0.415238 -0.828129 -0.564157 -0.007447 -0.644461 0.218516 0.229613 0.195282 0.276055 0.196814 0.262131 0.208864 0.210204 0.198847 0.176093 0.194284 0.168354 0.176342 0.177415 -0.00000 -101.56869 -101.55325 -24.71350 -24.71320 -24.71296 -19.18465 -19.13467 -19.12408 -14.41299 -14.40032 -14.36505 -10.39333 -10.33481 -10.32600 -10.28652 -10.27637 -10.25932 -10.25798 -10.24713 -10.22846 -10.21404 -10.20465 -10.20361 -10.19944 -10.18266 -10.16030 -9.48344 -9.46776 -7.24796 -7.23837 -7.23788 -7.23233 -7.22253 -7.22240 -1.28742 -1.25286 -1.22499 -1.12808 -1.12139 -1.05170 -1.04239 -0.98097 -0.92041 -0.88949 -0.87814 -0.85151 -0.80911 -0.78646 -0.78444 -0.76182 -0.74622 -0.72744 -0.68769 -0.66963 -0.65393 -0.63999 -0.63232 -0.61173 -0.58762 -0.58390 -0.57815 -0.57304 -0.55848 -0.54978 -0.53475 -0.52564 -0.50926 -0.50420 -0.49554 -0.49322 -0.48566 -0.47561 -0.46337 -0.45850 -0.45824 -0.45684 -0.45067 -0.44549 -0.43890 -0.43156 -0.43034 -0.42285 -0.42155 -0.41548 -0.39909 -0.39736 -0.39539 -0.39462 -0.38766 -0.38226 -0.37731 -0.36849 -0.36035 -0.35918 -0.35306 -0.33718 -0.33207 -0.32283 -0.31979 -0.31470 -0.30780 -0.30418 -0.28180 -0.27009 -0.24790 -0.04923 -0.03908 -0.03082 -0.01581 -0.00466 0.00379 0.01024 0.01079 0.01574 0.01754 0.02150 0.02610 0.02804 0.03623 0.04070 0.04210 0.04687 0.04910 0.05489 0.05973 0.06251 0.06552 0.07003 0.07352 0.07873 0.08180 0.08348 0.08782 0.09048 0.09490 0.09833 0.09874 0.10001 0.10504 0.10623 0.10841 0.11034 0.11152 0.11626 0.11842 0.12537 0.12790 0.13137 0.13362 0.13541 0.13813 0.14121 0.14478 0.14580 0.14798 0.15048 0.15629 0.16094 0.16266 0.16460 0.16727 0.17102 0.17331 0.17396 0.17704 0.18039 0.18448 0.18532 0.18915 0.18996 0.19377 0.19579 0.19775 0.20221 0.20625 0.20860 0.21065 0.21313 0.21371 0.22118 0.22242 0.22515 0.22912 0.23248 0.23623 0.23906 0.24076 0.24499 0.24634 0.24844 0.25376 0.25679 0.25860 0.26055 0.26592 0.26872 0.27218 0.27296 0.27775 0.27943 0.28181 0.28457 0.28787 0.29007 0.29291 0.29582 0.30545 0.31011 0.31205 0.31375 0.31798 0.32184 0.32403 0.32894 0.33209 0.33445 0.33649 0.33995 0.34323 0.34449 0.35046 0.35440 0.35571 0.35728 0.35854 0.36280 0.36858 0.37349 0.37594 0.37832 0.38493 0.38652 0.39215 0.39335 0.40062 0.40309 0.40488 0.41459 0.41543 0.42379 0.42965 0.43176 0.44027 0.44796 0.44944 0.45597 0.45766 0.46332 0.46655 0.46986 0.47388 0.47782 0.48475 0.48903 0.49289 0.49920 0.50729 0.50821 0.51035 0.51878 0.52419 0.53636 0.54068 0.54975 0.55702 0.56196 0.57084 0.57617 0.58394 0.58490 0.58853 0.59361 0.60165 0.60576 0.61294 0.61479 0.62644 0.63289 0.63576 0.63722 0.64461 0.65120 0.66201 0.66232 0.67272 0.67383 0.68028 0.68284 0.68835 0.69820 0.70081 0.70613 0.71100 0.71313 0.71759 0.72684 0.72729 0.73636 0.74159 0.74651 0.75081 0.75790 0.76589 0.76940 0.78055 0.78144 0.79372 0.80257 0.81442 0.82251 0.82965 0.84633 0.84681 0.86061 0.86748 0.87396 0.88101 0.88784 0.89601 0.89688 0.90452 0.90952 0.91591 0.92255 0.93163 0.93748 0.94489 0.94662 0.95731 0.96448 0.96822 0.97408 0.98629 0.99242 1.00187 1.00434 1.00981 1.02016 1.02410 1.02803 1.03074 1.03915 1.04603 1.06622 1.06870 1.07298 1.08205 1.09272 1.09492 1.10250 1.11784 1.12417 1.12578 1.13885 1.14398 1.15198 1.16901 1.17629 1.18392 1.19824 1.20707 1.21104 1.21951 1.22393 1.23725 1.24123 1.24617 1.26101 1.27596 1.28089 1.28832 1.29307 1.29972 1.30389 1.32104 1.32654 1.34412 1.35197 1.36917 1.37890 1.38890 1.39733 1.40613 1.41431 1.41731 1.42363 1.43849 1.44003 1.45875 1.47175 1.47616 1.47821 1.48726 1.49028 1.50160 1.51040 1.52112 1.52476 1.52850 1.54349 1.54592 1.55237 1.57219 1.57696 1.58215 1.59165 1.59487 1.59603 1.60447 1.61001 1.61180 1.61703 1.62720 1.63636 1.64347 1.65341 1.66236 1.66862 1.67146 1.68232 1.68899 1.70060 1.70236 1.71385 1.71848 1.72303 1.73493 1.73794 1.74513 1.77347 1.78349 1.78545 1.79179 1.79945 1.80858 1.81934 1.82065 1.83154 1.84495 1.85152 1.86062 1.87295 1.88412 1.89219 1.90347 1.91334 1.93126 1.93490 1.95794 1.96265 1.97510 1.98512 1.99513 2.00584 2.01363 2.02702 2.04194 2.05067 2.05820 2.07343 2.07959 2.10188 2.11234 2.11896 2.12965 2.13318 2.14033 2.15192 2.16227 2.16801 2.17877 2.19551 2.21396 2.22637 2.24476 2.24795 2.27043 2.27582 2.29251 2.30466 2.31006 2.32890 2.33459 2.33939 2.35547 2.36606 2.37545 2.39766 2.41548 2.42426 2.46459 2.47095 2.48446 2.49029 2.49527 2.50434 2.52620 2.54013 2.54677 2.55897 2.56134 2.57686 2.58153 2.58951 2.60491 2.61277 2.62085 2.63235 2.64442 2.64886 2.65870 2.67777 2.68145 2.69771 2.70586 2.72226 2.73523 2.74211 2.74984 2.76241 2.77365 2.78313 2.79334 2.80196 2.81352 2.81991 2.82892 2.84586 2.85330 2.86028 2.87461 2.88086 2.88361 2.89385 2.90350 2.90927 2.92360 2.93297 2.94136 2.95226 2.96729 2.97906 2.98781 3.00671 3.01168 3.04813 3.05743 3.06556 3.09926 3.12216 3.14400 3.16341 3.17098 3.18390 3.19315 3.22493 3.25110 3.26774 3.27334 3.30901 3.31757 3.34376 3.36519 3.38926 3.42570 3.43552 3.46935 3.52537 3.53474 3.57532 3.58808 3.59580 3.64742 3.65895 3.66995 3.73853 3.75340 3.75871 3.78044 3.78432 3.79226 3.79917 3.80651 3.81767 3.82836 3.83414 3.84009 3.84894 3.86268 3.86722 3.87144 3.91228 3.95516 3.97016 4.00456 4.01730 4.02399 4.05971 4.08706 4.09264 4.11131 4.11196 4.13464 4.15740 4.16193 4.17893 4.21618 4.28472 4.32135 4.61936 4.66075 4.73542 4.83692 4.87111 4.88159 5.03223 5.06906 5.09485 5.09565 5.12483 5.20613 5.26478 5.38366 5.49239 5.62022 5.79747 5.87699 6.32614 6.35371 6.36021 6.37363 6.38866 6.48387 6.58602 6.66917 6.76499 9.78600 9.80919 23.54646 23.62902 23.76113 23.83000 23.86198 23.86273 23.88301 23.90311 23.92818 23.95433 23.98228 23.99584 24.03691 24.08281 24.14983 25.90134 25.93002 26.00802 26.21646 26.64397 26.77982 35.48928 35.54185 35.64307 49.91734 50.00844 50.03658 66.75243 66.80846 66.83207 215.78287 215.80942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.060003 0.449209 -0.158837 -0.101418 -0.111043 0.109125 -0.472962 -0.314830 0.245928 -0.445402 -0.094385 0.116402 -0.479489 -0.496227 0.005086 0.386744 0.382895 -0.219221 0.456223 -0.377194 -0.237487 0.411799 -0.799871 -0.599750 0.013912 -0.651926 0.221568 0.230392 0.196744 0.275327 0.200609 0.266730 0.210799 0.213367 0.200919 0.174473 0.197483 0.170569 0.184389 0.179351 -0.00000 -1.00718499e+00 -3.55574104e-01 1.09871416e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5600 -0.9038 2.7927 3.8948 -177.3997 -178.1772 -158.3847 26.0128 3.7792 -5.2763 -6.0792 -6.8567 12.9359 26.0128 3.7792 -5.2763 -128.1812 6.4977 19.3609 -58.4558 19.5876 29.0874 -5.3148 -15.2244 37.9185 -12.2627 -11337.5219 -3074.0301 -1351.0174 134.8511 154.2375 280.6744 19.0184 30.3431 -10.4810 -2395.6766 -2080.8556 -707.9878 -97.6382 43.8415 2.5866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2190.383634 2.003E-9 1.02E-5 -4.3190775,-3.8001925,8.11927,18.7081628,-5.687207,5.9093822 C01 [X(C15H14Cl2F3N3O3)] 1.0211619 0.5176422 1.0184804 -0.000018566 0.000006312 -0.000015800 0.000001386 0.000004576 -0.000002059 -0.000008954 0.000005136 -0.000007671 0.000004536 0.000004187 0.000005826 -0.000002235 -0.000001947 0.000010409 -0.000017298 -0.000006328 -0.000033186 0.000004835 0.000010443 0.000003892 -0.000008090 -0.000009643 0.000004486 0.000006821 -0.000003211 0.000001188 0.000039737 0.000011322 -0.000001886 0.000002863 0.000013415 -0.000004141 0.000013880 -0.000001964 -0.000001913 -0.000013522 0.000011406 0.000005782 0.000012231 0.000004974 0.000003727 -0.000012193 0.000000287 -0.000004508 0.000021414 -0.000023108 0.000013859 -0.000031841 -0.000034075 -0.000004748 -0.000009033 -0.000005255 -0.000000744 -0.000015176 -0.000001058 0.000002821 0.000015406 -0.000005253 0.000011054 -0.000001115 -0.000000447 -0.000000687 -0.000015120 0.000006962 -0.000015226 -0.000000919 -0.000004689 -0.000000242 0.000026053 0.000015572 0.000024939 0.000006638 0.000007968 0.000014408 -0.000008358 0.000002202 -0.000010042 0.000001110 -0.000003184 -0.000001581 0.000002523 -0.000001838 0.000000082 -0.000000333 0.000001359 0.000000528 -0.000002465 -0.000000332 -0.000001443 -0.000000231 0.000000509 0.000000058 0.000000659 -0.000003396 0.000001297 -0.000000181 0.000002289 -0.000000412 0.000000096 0.000002440 0.000001911 -0.000001979 0.000002148 0.000000835 0.000002089 -0.000005006 -0.000002851 0.000001386 -0.000000420 -0.000001954 -0.000000280 -0.000001592 0.000001134 0.000003559 -0.000001424 -0.000000009 0.000000668 0.000000663 0.000002867 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1249,1.4668,-1.5806;-3.6419,-2.6161,.4772;1.2465,-2.3188,1.7018;6.0674,.292,.2951;5.6486,.5092,-1.8383;-2.4528,1.4888,1.1804;3.1108,-2.1598,-.5844;-2.5474,2.8395,-.6242;1.7952,-.2792,-.0951;3.9046,.0579,-.4213;2.0004,1.0952,.0077;-1.8461,-.8609,-.637;-2.9705,-.2395,-1.432;.5006,-.8353,.014;-.5529,-.3485,-.7532;-3.7935,.7453,-.5743;2.9453,-.9641,-.3854;-2.042,-1.9089,.2711;3.2673,1.2761,-.1888;.2469,-1.8648,.9153;-1.0096,-2.4246,1.0461;5.2732,-.1811,-.7154;3.9593,2.5859,-.1626;-2.8887,1.8419,-.0243;-1.3564,2.2671,1.7672;-.7985,1.4512,2.9086;-3.6498,-1.0037,-1.8109;-2.5586,.3021,-2.2845;-.3623,.463,-1.4448;-4.2841,.2348,.2503;-1.1705,-3.2257,1.7548;5.4525,-1.2441,-.8596;4.4501,2.7793,-1.1192;4.7214,2.5997,.62;3.2294,3.3704,.0324;-.614,2.4421,.9884;-1.7665,3.2238,2.0949;-1.5579,1.2728,3.6735;-.4242,.4902,2.548;.0311,1.9968,3.3654; Gaussian 16 GINC-ESTREMERA APULGAR Optimization carfentrazone-ethyl CONF115 water EM64L-G16RevC.01 114 C1[X(C15H14Cl2F3N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1249,1.4668,-1.5806;-3.6419,-2.6161,.4772;1.2465,-2.3188,1.7018;6.0674,.292,.295;5.6486,.5092,-1.8383;-2.4528,1.4888,1.1804;3.1108,-2.1598,-.5844;-2.5474,2.8395,-.6242;1.7952,-.2792,-.0951;3.9046,.0579,-.4213;2.0004,1.0952,.0077;-1.8461,-.8609,-.637;-2.9705,-.2395,-1.432;.5006,-.8353,.014;-.5529,-.3485,-.7532;-3.7935,.7453,-.5743;2.9453,-.9641,-.3854;-2.042,-1.9089,.2711;3.2673,1.2761,-.1888;.2469,-1.8648,.9153;-1.0096,-2.4246,1.0461;5.2732,-.1811,-.7154;3.9593,2.5859,-.1626;-2.8887,1.8419,-.0244;-1.3564,2.2671,1.7672;-.7985,1.4512,2.9086;-3.6498,-1.0037,-1.8109;-2.5586,.3021,-2.2845;-.3623,.463,-1.4448;-4.2841,.2348,.2503;-1.1705,-3.2257,1.7548;5.4525,-1.2441,-.8596;4.4501,2.7793,-1.1192;4.7214,2.5997,.62;3.2294,3.3704,.0324;-.614,2.4421,.9884;-1.7665,3.2238,2.0949;-1.5579,1.2728,3.6735;-.4242,.4902,2.548;.0311,1.9968,3.3654; Optimization carfentrazone-ethyl CONF115 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 38 39 40 35 35 19 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 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 3 3 1 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 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 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/14_herbicides/carfentrazone-ethyl/gaussian/water/CONF115/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 16 16 18 19 20 21 22 23 23 23 25 25 25 26 26 26 16 18 20 22 22 24 25 17 24 11 14 17 17 19 22 19 13 15 18 16 27 28 15 20 29 24 30 21 23 21 31 32 33 34 35 26 36 37 38 39 40 1.8183 1.7613 1.3505 1.3695 1.3706 1.329 1.467 1.2234 1.213 1.3934 1.4132 1.3697 1.4021 1.3943 1.4201 1.2947 1.5108 1.3958 1.4005 1.5437 1.0904 1.0908 1.3913 1.3916 1.0831 1.5244 1.0868 1.3901 1.4816 1.3817 1.0817 1.0876 1.0924 1.0925 1.0891 1.5099 1.0901 1.0912 1.0925 1.0926 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 24 11 11 14 17 17 19 9 13 13 15 12 12 12 16 16 27 9 9 15 12 12 14 1 1 1 13 13 24 7 7 9 2 2 12 10 10 11 3 3 14 18 18 20 4 4 4 5 5 10 19 19 19 33 33 34 6 6 8 6 6 6 26 26 36 25 25 25 38 38 39 6 9 9 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 14 17 17 19 22 22 19 15 18 18 16 27 28 27 28 28 15 20 20 14 29 29 13 24 30 24 30 30 9 10 10 12 21 21 11 23 23 14 21 21 20 31 31 5 10 32 10 32 32 33 34 35 34 35 35 8 16 16 26 36 37 36 37 37 38 39 40 39 40 40 117.8228 121.156 112.652 126.0729 108.6525 122.8191 128.4659 105.7097 119.6504 123.0165 117.2778 111.5174 110.9916 109.536 107.9423 108.5943 108.1628 120.8924 120.5383 118.5545 121.8141 119.4228 118.7532 109.6331 110.4142 106.0105 110.0559 111.2607 109.398 129.5479 128.0027 102.4427 120.2255 117.4154 122.3571 110.5142 124.1863 125.2978 119.4029 118.7994 121.7889 118.1844 121.9731 119.8265 105.7673 110.3642 109.8695 110.4158 109.7815 110.5367 110.5393 110.4638 109.0862 108.1538 109.297 109.2764 125.0688 109.3013 125.4659 106.9672 107.9635 107.7218 112.0371 112.682 109.2478 111.1417 110.6328 109.0683 109.002 108.4523 108.4773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 25 25 24 24 24 14 17 11 11 17 17 11 11 14 14 19 19 22 22 17 17 22 22 17 17 17 19 19 19 9 9 15 15 15 18 18 18 13 13 18 18 13 13 15 15 12 12 12 27 27 27 28 28 28 9 9 20 20 9 9 15 15 1 1 13 13 30 30 2 2 12 12 10 10 10 11 11 11 3 3 14 14 6 6 6 36 36 36 37 37 37 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 25 24 24 25 25 25 11 11 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 19 19 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 15 15 15 15 20 20 20 20 24 24 24 24 24 24 21 21 21 21 23 23 23 23 23 23 21 21 21 21 26 26 26 26 26 26 26 26 26 8 16 26 36 37 19 19 15 20 15 20 7 10 7 10 7 9 7 9 11 23 11 23 4 5 32 4 5 32 10 23 16 27 28 16 27 28 14 29 14 29 2 21 2 21 1 24 30 1 24 30 1 24 30 12 29 12 29 3 21 3 21 6 8 6 8 6 8 20 31 20 31 33 34 35 33 34 35 18 31 18 31 38 39 40 38 39 40 38 39 40 -7.9222 167.6272 -164.1875 -43.4368 74.43 -177.4649 -1.2016 51.3583 -127.2228 -124.3743 57.0446 -177.3971 1.7082 -1.3537 177.7516 177.5562 -1.5683 0.2114 -178.913 0.9549 -179.4959 178.1049 -2.346 -124.0454 119.3756 -2.2968 59.1682 -57.4109 -179.0832 0.1142 -179.4288 -98.8603 140.7451 21.3771 78.3592 -42.0354 -161.4033 176.2586 -2.5835 -1.1184 -179.9605 2.8521 -176.613 -179.8666 0.6683 179.7569 58.1239 -63.305 -58.0742 -179.7072 58.8639 58.9673 -62.6657 175.9054 -178.3821 0.4675 0.2265 179.0761 0.8972 179.8058 -177.7165 1.192 145.8591 -38.6135 -92.9742 82.5532 29.56 -154.9126 -178.8148 -0.2729 0.6645 179.2065 59.4371 -60.2288 179.6401 -121.0803 119.2538 -0.8773 177.296 -1.2782 -1.6189 179.8068 -61.0859 60.1546 179.3942 -179.2086 -57.9681 61.2715 57.1069 178.3473 -62.4131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00167 0.00273 0.00292 0.00334 0.00405 0.00578 0.00736 0.01058 0.01236 0.01608 0.01723 0.01839 0.01943 0.01984 0.02049 0.02209 0.02370 0.02493 0.03133 0.03337 0.03476 0.04058 0.04234 0.04326 0.04427 0.04483 0.04596 0.04862 0.04986 0.05419 0.05476 0.06190 0.06328 0.07242 0.07463 0.07762 0.08623 0.09412 0.11054 0.12031 0.12188 0.12465 0.12521 0.12835 0.12940 0.13496 0.13849 0.14784 0.15321 0.15914 0.16157 0.16492 0.16553 0.16972 0.17438 0.17740 0.18146 0.18745 0.19723 0.20341 0.20611 0.21046 0.21712 0.21746 0.21881 0.21993 0.23130 0.23500 0.23833 0.24711 0.24848 0.26225 0.26384 0.27319 0.29515 0.30602 0.30721 0.31988 0.32325 0.32937 0.33313 0.33509 0.33609 0.33685 0.33701 0.34015 0.34173 0.34339 0.34435 0.34597 0.34929 0.35010 0.35332 0.35498 0.35985 0.36322 0.36490 0.37889 0.38877 0.39844 0.40269 0.42871 0.44370 0.45543 0.45921 0.46932 0.47176 0.49089 0.51855 0.59916 0.67951 0.75094 0.81440 Angle between quadratic step and forces= 76.74 degrees. 1 2 0.00043764 0.00000009 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.43600 3.32842 2.55210 2.58796 2.58999 2.51147 2.77225 2.31198 2.29223 2.63312 2.67059 2.58839 2.64961 2.63490 2.68360 2.44670 2.85507 2.63771 2.64657 2.91709 2.06057 2.06128 2.62911 2.62974 2.04670 2.88072 2.05367 2.62691 2.79981 2.61109 2.04403 2.05528 2.06436 2.06444 2.05814 2.85321 2.05997 2.06214 2.06459 2.06476 2.06536 2.05640 2.11457 1.96615 2.20039 1.89634 2.14360 2.24215 1.84498 2.08829 2.14704 2.04688 1.94635 1.93717 1.91176 1.88395 1.89533 1.88780 2.10997 2.10379 2.06917 2.12606 2.08432 2.07264 1.91346 1.92709 1.85023 1.92084 1.94187 1.90935 2.26104 2.23407 1.78796 2.09833 2.04928 2.13553 1.92884 2.16746 2.18686 2.08397 2.07344 2.12562 2.06271 2.12883 2.09137 1.84599 1.92622 1.91758 1.92712 1.91605 1.92923 1.92927 1.92796 1.90391 1.88764 1.90759 1.90723 2.18286 1.90767 2.18979 1.86693 1.88432 1.88010 1.95542 1.96667 1.90673 1.93979 1.93091 1.90360 1.90244 1.89285 1.89329 -0.13827 2.92565 -2.86561 -0.75812 1.29905 -3.09735 -0.02097 0.89637 -2.22046 -2.17074 0.99562 -3.09616 0.02981 -0.02363 3.10235 3.09894 -0.02737 0.00369 -3.12262 0.01667 -3.13280 3.10852 -0.04095 -2.16500 2.08350 -0.04009 1.03268 -1.00201 -3.12559 0.00199 -3.13162 -1.72544 2.45646 0.37310 1.36763 -0.73366 -2.81702 3.07629 -0.04509 -0.01952 -3.14090 0.04978 -3.08248 -3.13926 0.01166 3.13735 1.01445 -1.10488 -1.01359 -3.13648 1.02737 1.02917 -1.09372 3.07013 -3.11336 0.00816 0.00395 3.12547 0.01566 3.13820 -3.10174 0.02081 2.54572 -0.67393 -1.62271 1.44083 0.51592 -2.70374 -3.12091 -0.00476 0.01160 3.12774 1.03737 -1.05119 3.13531 -2.11325 2.08137 -0.01531 3.09440 -0.02231 -0.02826 3.13822 -1.06615 1.04990 3.13102 -3.12778 -1.01173 1.06939 0.99670 3.11275 -1.08931 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 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 -0.00001 -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 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00002 -0.00004 0.00006 -0.00005 -0.00009 0.00006 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00011 0.00000 -0.00006 -0.00002 0.00002 -0.00003 0.00000 -0.00005 0.00001 0.00000 0.00003 0.00001 0.00000 0.00005 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00005 0.00001 -0.00006 0.00004 0.00004 0.00001 0.00006 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00004 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00004 -0.00006 0.00002 -0.00003 -0.00007 0.00002 0.00001 0.00003 0.00003 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00066 -0.00070 -0.00069 0.00004 -0.00006 -0.00042 -0.00038 -0.00030 -0.00026 0.00001 0.00005 -0.00010 -0.00006 0.00001 -0.00003 -0.00006 -0.00010 -0.00001 -0.00000 0.00007 0.00008 0.00046 0.00048 0.00041 0.00037 0.00039 0.00033 0.00004 0.00003 -0.00005 -0.00008 -0.00004 -0.00019 -0.00021 -0.00018 -0.00016 -0.00008 -0.00004 0.00005 0.00010 0.00018 -0.00003 0.00005 0.00002 0.00001 -0.00006 0.00002 0.00001 -0.00006 0.00004 0.00003 -0.00004 0.00003 -0.00005 -0.00001 -0.00009 0.00004 0.00000 0.00009 0.00005 0.00037 0.00040 0.00035 0.00037 0.00043 0.00046 0.00007 0.00001 -0.00002 -0.00007 0.00007 0.00005 0.00007 0.00008 0.00006 0.00008 -0.00007 -0.00002 -0.00004 0.00002 0.00031 0.00033 0.00033 0.00040 0.00043 0.00043 0.00034 0.00036 0.00036 0.00016 -0.00002 -0.00004 0.00006 -0.00005 -0.00009 0.00006 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00011 0.00000 -0.00006 -0.00002 0.00002 -0.00003 0.00000 -0.00005 0.00001 0.00000 0.00003 0.00001 0.00000 0.00005 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00005 0.00001 -0.00006 0.00004 0.00004 0.00001 0.00006 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00004 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00004 -0.00006 0.00002 -0.00003 -0.00007 0.00002 0.00001 0.00003 0.00003 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00066 -0.00070 -0.00069 0.00004 -0.00006 -0.00042 -0.00038 -0.00030 -0.00026 0.00001 0.00005 -0.00010 -0.00006 0.00001 -0.00003 -0.00006 -0.00010 -0.00001 -0.00000 0.00007 0.00008 0.00046 0.00048 0.00041 0.00037 0.00039 0.00033 0.00004 0.00003 -0.00005 -0.00008 -0.00004 -0.00019 -0.00021 -0.00018 -0.00016 -0.00008 -0.00004 0.00005 0.00010 0.00018 -0.00003 0.00005 0.00002 0.00001 -0.00006 0.00002 0.00001 -0.00006 0.00004 0.00003 -0.00004 0.00003 -0.00005 -0.00001 -0.00009 0.00004 0.00000 0.00009 0.00005 0.00037 0.00040 0.00035 0.00037 0.00043 0.00046 0.00007 0.00001 -0.00002 -0.00007 0.00007 0.00005 0.00007 0.00008 0.00006 0.00008 -0.00007 -0.00002 -0.00004 0.00002 0.00031 0.00033 0.00033 0.00040 0.00043 0.00043 0.00034 0.00036 0.00036 3.43616 3.32840 2.55206 2.58802 2.58995 2.51139 2.77231 2.31195 2.29222 2.63314 2.67057 2.58838 2.64972 2.63491 2.68354 2.44668 2.85509 2.63768 2.64658 2.91704 2.06057 2.06128 2.62913 2.62975 2.04670 2.88077 2.05366 2.62691 2.79981 2.61111 2.04403 2.05530 2.06436 2.06445 2.05815 2.85317 2.05998 2.06213 2.06459 2.06476 2.06536 2.05639 2.11452 1.96617 2.20041 1.89632 2.14361 2.24216 1.84498 2.08829 2.14701 2.04691 1.94635 1.93715 1.91173 1.88398 1.89535 1.88779 2.10996 2.10381 2.06916 2.12606 2.08432 2.07263 1.91341 1.92710 1.85017 1.92088 1.94191 1.90937 2.26110 2.23403 1.78794 2.09832 2.04932 2.13551 1.92886 2.16747 2.18682 2.08399 2.07344 2.12561 2.06273 2.12882 2.09135 1.84596 1.92622 1.91755 1.92713 1.91609 1.92923 1.92928 1.92797 1.90391 1.88765 1.90759 1.90722 2.18290 1.90761 2.18981 1.86690 1.88425 1.88012 1.95542 1.96670 1.90676 1.93979 1.93093 1.90361 1.90244 1.89283 1.89327 -0.13828 2.92566 -2.86627 -0.75882 1.29835 -3.09730 -0.02104 0.89595 -2.22083 -2.17104 0.99536 -3.09615 0.02987 -0.02373 3.10229 3.09895 -0.02740 0.00363 -3.12272 0.01666 -3.13280 3.10858 -0.04087 -2.16454 2.08397 -0.03967 1.03305 -1.00162 -3.12527 0.00204 -3.13159 -1.72549 2.45638 0.37306 1.36744 -0.73387 -2.81720 3.07613 -0.04517 -0.01956 -3.14086 0.04988 -3.08230 -3.13930 0.01171 3.13737 1.01446 -1.10494 -1.01357 -3.13647 1.02731 1.02921 -1.09369 3.07009 -3.11332 0.00811 0.00394 3.12537 0.01570 3.13821 -3.10165 0.02085 2.54610 -0.67353 -1.62236 1.44120 0.51635 -2.70328 -3.12084 -0.00475 0.01158 3.12767 1.03745 -1.05114 3.13538 -2.11316 2.08143 -0.01523 3.09433 -0.02233 -0.02829 3.13824 -1.06584 1.05023 3.13135 -3.12738 -1.01131 1.06982 0.99704 3.11311 -1.08895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.002113 0.000438 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.132885e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 698 A 672 A 672 1082 698 105 105 2799.5410296185 40 40 40 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 -0.0515360010 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.806741 0.000000 8.105576 5.048181 0.000000 11.409104 10.137098 5.660072 0.000000 10.819037 10.071809 6.317292 2.184950 0.000000 3.842443 4.331132 5.334224 8.649292 8.700810 0.000000 9.053859 6.850811 2.954241 3.940359 3.890539 6.883327 0.000000 3.072852 5.672255 6.812613 9.030532 8.606866 2.256129 7.550484 0.000000 7.289974 5.945637 2.773068 4.327862 4.302175 4.774728 2.346694 5.372552 0.000000 9.212055 8.056498 4.149911 2.290351 2.291947 6.710389 2.361164 7.029009 2.160935 0.000000 7.309702 6.769768 3.885043 4.155502 4.130357 4.621841 3.489753 4.911705 1.393385 2.210384 0.000000 4.130333 2.747221 4.142411 8.051183 7.712961 3.031879 5.124500 3.766268 3.727065 5.827625 4.363199 0.000000 2.752278 3.121592 5.650479 9.216856 8.661089 3.174916 6.433418 3.211170 4.949887 6.955425 5.344602 1.510838 0.000000 6.284047 4.532760 2.367654 5.686777 5.633850 3.935013 2.987566 4.816805 1.413216 3.546074 2.444639 2.435439 3.807210 0.000000 4.988284 4.024649 3.625937 6.733386 6.353861 3.274743 4.090538 3.762639 2.439621 4.488336 3.030313 1.395814 2.513454 1.391264 0.000000 1.818252 3.525283 6.322248 9.909587 9.529251 2.330108 7.490622 2.437405 5.702027 7.730290 5.833624 2.525142 1.543656 4.613438 3.424868 0.000000 8.512748 6.845780 3.012960 3.433394 3.404230 6.132528 1.223448 6.685360 1.369719 1.402112 2.299509 4.799116 6.051277 2.480495 3.571015 6.954836 0.000000 4.932450 1.761323 3.609568 8.402805 8.333154 3.541150 5.229344 4.858396 4.184989 6.301576 5.043311 1.400507 2.559280 2.771905 2.387792 3.290469 5.118317 0.000000 8.509035 7.958010 4.536656 3.007194 2.996557 5.885543 3.462156 6.036969 2.143552 1.394332 1.294738 5.560088 6.538636 3.486247 4.189541 7.091271 2.271697 6.208423 0.000000 6.796016 3.984842 1.350513 6.238181 6.511241 4.313316 3.246248 5.684022 2.435626 4.343052 3.558076 2.792503 4.301578 1.391599 2.392286 5.035494 3.128072 2.378220 4.495226 0.000000 6.243311 2.699876 2.351801 7.617580 7.826707 4.173159 4.439123 5.732803 3.711024 5.697807 4.746257 2.444930 3.842023 2.423131 2.785016 4.519286 4.452364 1.390101 5.788924 1.381728 0.000000 10.563429 9.318285 5.160128 1.369487 1.370566 8.128563 2.934048 8.384179 3.534252 1.420100 3.586463 7.152109 8.275068 4.872156 5.828691 9.115049 2.478094 7.580948 2.534614 5.545975 6.899945 0.000000 9.262047 9.232975 5.906893 3.149004 3.158264 6.642410 4.839424 6.527943 3.591180 2.541815 2.467457 6.768129 7.590556 4.868094 5.414739 7.978917 3.698664 7.510425 1.481598 5.895103 7.159278 3.112635 0.000000 2.750175 4.548982 6.114820 9.094867 8.828999 1.329014 7.233363 1.212995 5.142281 7.034864 4.945933 2.961046 2.514094 4.319300 3.284030 1.524409 6.483809 3.856549 6.184155 4.945151 4.783318 8.437235 6.889621 0.000000 5.103946 5.543771 5.273496 7.821886 8.072159 1.467013 6.714435 2.732231 4.459204 6.111339 3.967098 3.975506 4.373075 4.018356 3.720146 3.706492 5.794764 4.488570 5.117326 4.513158 4.759436 7.490584 5.664109 2.395494 0.000000 6.234686 5.526283 4.455515 7.437480 8.061384 2.392602 6.365822 4.179323 4.329453 5.928676 4.046790 4.360622 5.139808 3.910863 4.087603 4.647462 5.540846 4.448938 5.114277 4.007740 4.305296 7.256989 5.775508 3.622673 1.509853 0.000000 2.886615 2.799211 6.167875 10.026916 9.420691 4.073530 6.967564 4.170551 5.754766 7.754204 6.295870 2.156833 1.090404 4.537035 3.337470 2.146837 6.747566 2.781990 7.461620 4.833044 4.141540 9.027607 8.573237 3.445120 5.362934 6.035790 0.000000 2.904846 4.161370 6.102362 9.003486 8.221875 3.664062 6.410436 3.032293 4.907863 6.730857 5.164093 2.138832 1.090780 3.991947 2.605908 2.155570 5.958437 3.418617 6.267543 4.775491 4.574651 8.002071 7.224993 2.754699 4.660800 5.602420 1.766435 0.000000 4.869142 4.891868 4.497535 6.663218 6.023935 3.509179 4.436440 3.331033 2.650958 4.406659 2.844678 2.146308 2.701174 2.135027 1.083068 3.551157 3.754912 3.375123 3.925983 3.370435 3.868000 5.718958 4.982696 3.209646 3.815819 4.485489 3.618377 2.356794 0.000000 2.361585 2.931192 6.262185 10.351753 10.153543 2.406490 7.817603 3.250354 6.110728 8.218075 6.347753 2.816334 2.186441 4.908561 3.907498 1.086753 7.355650 3.102076 7.635477 5.037871 4.292797 9.614943 8.581978 2.145996 3.873295 4.549218 2.486924 3.067089 4.278480 0.000000 6.984456 2.848065 2.582084 8.178779 8.565006 4.919420 4.993707 6.658987 4.571590 6.424493 5.637128 3.430672 4.723725 3.396606 3.866541 5.298454 5.160969 2.166737 6.613472 2.136787 1.081656 7.542723 7.985362 5.639042 5.495996 4.831543 4.878390 5.539730 4.949443 4.892171 0.000000 10.943074 9.293921 5.040462 2.017639 2.017502 8.609505 2.529405 8.984948 3.858918 2.069597 4.259218 7.312007 8.502024 5.044954 6.072782 9.461920 2.566926 7.608403 3.402384 5.534791 6.839836 1.087610 4.169488 8.932887 8.098754 7.780722 9.155048 8.282430 6.088408 9.910576 7.390922 0.000000 9.675588 9.855917 6.649170 3.286727 2.665843 7.389423 5.145345 7.015272 4.177503 2.861910 3.179149 7.288719 8.017297 5.472478 5.911621 8.508340 4.100649 8.127692 2.127018 6.585852 7.847075 3.099098 1.092412 7.478989 6.504567 6.747978 8.966517 7.524376 5.350804 9.199755 8.712688 4.154468 0.000000 10.152626 9.857452 6.118574 2.691326 3.357563 7.281261 5.166992 7.378399 4.166766 2.865685 3.168930 7.529105 8.452074 5.475547 6.196446 8.795955 4.106791 8.135875 2.126112 6.327708 7.633405 3.133784 1.092455 7.674792 6.194051 6.084924 9.432438 8.167800 5.888409 9.318117 8.362882 4.183132 1.769316 0.000000 8.718947 9.124174 6.251855 4.195295 4.187942 6.094694 5.565806 5.838183 3.923361 3.410952 2.586060 6.641724 7.322239 5.013451 5.362211 7.522013 4.363830 7.464276 2.106327 6.089485 7.251073 4.165309 1.089123 6.306356 5.025551 5.308454 8.357887 6.948616 4.851402 8.144390 8.113842 5.199202 1.779300 1.779109 0.000000 5.282020 5.917381 5.161086 7.053067 7.137690 2.080104 6.125850 2.548841 3.792625 5.299987 3.100256 3.882044 4.313141 3.596322 3.290086 3.928202 5.114551 4.635211 4.220229 4.392712 4.883110 6.666617 4.718081 2.561280 1.090091 2.168650 5.378332 4.367307 3.146645 4.345849 5.746454 7.335257 5.495552 5.350413 4.067827 0.000000 5.279709 6.343401 6.320829 8.556009 8.821673 2.077861 7.742719 2.854993 5.454588 6.965290 4.803871 4.914720 5.087565 5.093725 4.727104 4.168488 6.774311 5.454039 5.860710 5.598082 5.794580 8.309520 6.187656 2.767668 1.091236 2.177416 6.055907 5.323787 4.703556 4.321423 6.485944 8.989137 7.012403 6.682594 5.406814 1.778586 0.000000 6.353517 5.448237 4.965116 8.397777 9.104805 2.657605 7.190980 4.680177 5.277784 6.934201 5.111966 4.818389 5.509043 4.698305 4.820272 4.829072 6.462079 4.683384 6.180682 4.550789 4.568935 8.248705 6.846875 3.971037 2.159446 1.092534 6.295866 6.118997 5.318192 4.497540 4.906014 8.719551 7.831752 7.107374 6.369916 3.077016 2.518327 0.000000 6.332171 4.928567 3.376016 6.874311 7.491221 2.642459 5.415754 4.482211 3.536037 5.267065 3.563431 3.740536 4.780912 3.005540 3.408531 4.600660 4.698241 3.681978 4.662073 2.943074 3.330801 6.600038 5.563641 3.810254 2.153164 1.092622 5.624647 5.286246 3.993410 4.499264 3.872232 7.011048 6.515138 5.885939 5.288886 2.505678 3.078934 1.778992 0.000000 7.164388 6.565906 4.782146 6.983627 7.800502 3.346888 6.508677 4.824504 4.501917 5.753478 3.995704 5.263989 6.084916 4.412831 4.775407 5.631597 5.597165 5.396892 4.860556 4.578313 5.100063 6.991124 5.312678 4.476547 2.133631 1.092939 7.024696 6.442050 5.064175 5.606151 5.595765 7.599060 6.344427 5.468076 4.819194 2.502888 2.520138 1.773142 1.773492 0.000000 C15H14Cl2F3N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1288,-1.631,-1.382;3.6314,2.7177,.015;-1.2426,2.5866,1.3232;-6.0548,-.247,.4015;-5.6542,-.7986,-1.6744;2.483,-1.2306,1.3755;-3.127,2.053,-.8885;2.5718,-2.8509,-.1919;-1.7913,.2832,-.12;-3.9008,-.1157,-.3659;-1.9842,-1.0586,.2025;1.8398,.7954,-.7864;2.9618,.0628,-1.4842;-.5004,.8582,-.1147;.5499,.2624,-.8057;3.801,-.7672,-.4893;-2.9497,.9053,-.5035;2.0355,1.976,-.0588;-3.2513,-1.277,.0508;-.2467,2.0198,.6085;1.0062,2.6017,.6351;-5.2741,.0643,-.6797;-3.9321,-2.5705,.2926;2.9105,-1.7682,.2378;1.3987,-1.9128,2.0904;.8449,-.9292,3.0932;3.6311,.7614,-1.9871;2.5463,-.6104,-2.2351;.3595,-.6501,-1.3572;4.295,-.1286,.2381;1.1672,3.5066,1.2054;-5.4635,1.0895,-.9895;-4.4303,-2.917,-.6157;-4.6866,-2.4645,1.0754;-3.1939,-3.309,.6023;.6505,-2.2146,1.3574;1.8198,-2.8023,2.5618;1.61,-.6262,3.8118;.4592,-.0404,2.5881;.0242,-1.4006,3.6398; 0.3008425 0.0956929 0.0845373 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= 672 RedAO= T EigKep= 1.25D-06 NBF= 672 NBsUse= 670 1.00D-06 EigRej= 5.16D-07 NBFU= 670 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= 685 685 685 685 685 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2190.38363398952 -2190.38363398996 -0.000000000446 -2190.38363399 2 2.183505816256e+03 -1.076257782234e+04 3.589183494580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323633396 LenY= 11323145494 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12390 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= 760000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.93D-14 1.00D-09 XBig12= 2.71D+02 7.38D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.93D-14 1.00D-09 XBig12= 4.61D+01 9.14D-01. 120 vectors produced by pass 2 Test12= 5.93D-14 1.00D-09 XBig12= 5.76D-01 8.12D-02. 120 vectors produced by pass 3 Test12= 5.93D-14 1.00D-09 XBig12= 3.47D-03 4.53D-03. 120 vectors produced by pass 4 Test12= 5.93D-14 1.00D-09 XBig12= 1.11D-05 3.08D-04. 109 vectors produced by pass 5 Test12= 5.93D-14 1.00D-09 XBig12= 1.97D-08 1.53D-05. 59 vectors produced by pass 6 Test12= 5.93D-14 1.00D-09 XBig12= 2.81D-11 4.47D-07. 3 vectors produced by pass 7 Test12= 5.93D-14 1.00D-09 XBig12= 4.64D-14 3.86D-08. 1 vectors produced by pass 8 Test12= 5.93D-14 1.00D-09 XBig12= 9.24D-17 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.86D-14 Solved reduced A of dimension 772 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.265 20.044 330.451 -20.779 23.104 256.638 400.173 18.485 349.821 -20.031 32.031 275.088 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49808.500S 2023-03-17T00:04:09.000 -101.56869 -101.55325 -24.71350 -24.71320 -24.71296 -19.18465 -19.13467 -19.12407 -14.41299 -14.40032 -14.36505 -10.39333 -10.33481 -10.32600 -10.28652 -10.27637 -10.25932 -10.25798 -10.24713 -10.22846 -10.21404 -10.20465 -10.20361 -10.19944 -10.18266 -10.16030 -9.48344 -9.46776 -7.24796 -7.23837 -7.23788 -7.23233 -7.22253 -7.22240 -1.28742 -1.25286 -1.22499 -1.12808 -1.12139 -1.05170 -1.04239 -0.98097 -0.92041 -0.88949 -0.87814 -0.85151 -0.80911 -0.78646 -0.78444 -0.76182 -0.74622 -0.72744 -0.68769 -0.66963 -0.65393 -0.63999 -0.63232 -0.61173 -0.58762 -0.58390 -0.57815 -0.57304 -0.55848 -0.54978 -0.53475 -0.52564 -0.50926 -0.50420 -0.49554 -0.49322 -0.48566 -0.47561 -0.46337 -0.45850 -0.45824 -0.45684 -0.45067 -0.44549 -0.43890 -0.43156 -0.43034 -0.42285 -0.42155 -0.41548 -0.39909 -0.39736 -0.39539 -0.39462 -0.38766 -0.38226 -0.37731 -0.36849 -0.36035 -0.35918 -0.35306 -0.33718 -0.33207 -0.32283 -0.31979 -0.31470 -0.30780 -0.30418 -0.28180 -0.27009 -0.24790 -0.04923 -0.03908 -0.03082 -0.01581 -0.00466 0.00379 0.01024 0.01079 0.01574 0.01754 0.02150 0.02610 0.02804 0.03623 0.04070 0.04210 0.04687 0.04910 0.05489 0.05973 0.06251 0.06552 0.07003 0.07352 0.07873 0.08180 0.08348 0.08782 0.09048 0.09490 0.09833 0.09874 0.10001 0.10504 0.10623 0.10841 0.11034 0.11152 0.11626 0.11842 0.12537 0.12790 0.13137 0.13362 0.13541 0.13813 0.14121 0.14478 0.14580 0.14798 0.15048 0.15629 0.16094 0.16266 0.16460 0.16727 0.17102 0.17331 0.17396 0.17704 0.18039 0.18448 0.18532 0.18915 0.18996 0.19377 0.19579 0.19775 0.20221 0.20625 0.20860 0.21065 0.21313 0.21371 0.22118 0.22242 0.22515 0.22912 0.23248 0.23623 0.23906 0.24076 0.24499 0.24634 0.24844 0.25376 0.25679 0.25860 0.26055 0.26592 0.26872 0.27218 0.27296 0.27775 0.27943 0.28181 0.28457 0.28787 0.29007 0.29291 0.29582 0.30545 0.31011 0.31205 0.31375 0.31798 0.32184 0.32403 0.32894 0.33209 0.33445 0.33649 0.33995 0.34323 0.34449 0.35046 0.35440 0.35571 0.35728 0.35854 0.36280 0.36858 0.37349 0.37594 0.37832 0.38493 0.38652 0.39215 0.39335 0.40062 0.40309 0.40488 0.41459 0.41543 0.42379 0.42965 0.43176 0.44027 0.44796 0.44944 0.45597 0.45766 0.46332 0.46655 0.46986 0.47388 0.47782 0.48475 0.48903 0.49289 0.49920 0.50729 0.50821 0.51035 0.51878 0.52419 0.53636 0.54068 0.54975 0.55702 0.56196 0.57084 0.57617 0.58394 0.58490 0.58853 0.59361 0.60165 0.60576 0.61294 0.61479 0.62644 0.63289 0.63576 0.63722 0.64461 0.65120 0.66201 0.66232 0.67272 0.67383 0.68028 0.68284 0.68835 0.69820 0.70081 0.70613 0.71100 0.71313 0.71759 0.72684 0.72729 0.73636 0.74159 0.74651 0.75081 0.75790 0.76589 0.76940 0.78055 0.78144 0.79372 0.80257 0.81442 0.82251 0.82965 0.84633 0.84681 0.86061 0.86748 0.87396 0.88101 0.88784 0.89601 0.89688 0.90452 0.90952 0.91591 0.92255 0.93163 0.93748 0.94489 0.94662 0.95731 0.96448 0.96822 0.97408 0.98629 0.99242 1.00187 1.00434 1.00981 1.02016 1.02410 1.02803 1.03074 1.03915 1.04603 1.06622 1.06870 1.07298 1.08205 1.09272 1.09492 1.10250 1.11784 1.12417 1.12578 1.13885 1.14398 1.15198 1.16901 1.17629 1.18392 1.19824 1.20707 1.21104 1.21951 1.22393 1.23725 1.24123 1.24617 1.26101 1.27596 1.28089 1.28832 1.29307 1.29972 1.30389 1.32104 1.32654 1.34412 1.35197 1.36917 1.37890 1.38890 1.39733 1.40613 1.41431 1.41731 1.42363 1.43849 1.44003 1.45875 1.47175 1.47616 1.47821 1.48726 1.49028 1.50160 1.51040 1.52112 1.52476 1.52850 1.54349 1.54592 1.55237 1.57219 1.57696 1.58215 1.59165 1.59487 1.59603 1.60447 1.61001 1.61180 1.61703 1.62720 1.63636 1.64347 1.65341 1.66236 1.66862 1.67146 1.68232 1.68899 1.70060 1.70236 1.71385 1.71848 1.72303 1.73493 1.73794 1.74513 1.77347 1.78349 1.78545 1.79179 1.79945 1.80858 1.81934 1.82065 1.83154 1.84495 1.85152 1.86062 1.87295 1.88412 1.89219 1.90347 1.91334 1.93126 1.93490 1.95794 1.96265 1.97510 1.98512 1.99513 2.00584 2.01363 2.02702 2.04194 2.05067 2.05820 2.07343 2.07959 2.10188 2.11234 2.11896 2.12965 2.13318 2.14033 2.15192 2.16227 2.16801 2.17877 2.19551 2.21396 2.22637 2.24476 2.24795 2.27043 2.27582 2.29251 2.30466 2.31006 2.32890 2.33459 2.33939 2.35547 2.36606 2.37545 2.39766 2.41548 2.42426 2.46459 2.47095 2.48446 2.49029 2.49527 2.50434 2.52620 2.54013 2.54677 2.55897 2.56134 2.57686 2.58153 2.58951 2.60491 2.61277 2.62085 2.63235 2.64442 2.64886 2.65870 2.67777 2.68145 2.69771 2.70586 2.72226 2.73523 2.74211 2.74984 2.76241 2.77365 2.78313 2.79334 2.80196 2.81352 2.81991 2.82892 2.84586 2.85330 2.86028 2.87461 2.88086 2.88361 2.89385 2.90350 2.90927 2.92360 2.93297 2.94136 2.95226 2.96729 2.97906 2.98781 3.00671 3.01168 3.04813 3.05743 3.06556 3.09926 3.12216 3.14400 3.16341 3.17098 3.18390 3.19315 3.22493 3.25110 3.26774 3.27334 3.30901 3.31757 3.34376 3.36519 3.38926 3.42570 3.43552 3.46935 3.52537 3.53474 3.57532 3.58808 3.59580 3.64742 3.65895 3.66995 3.73853 3.75340 3.75871 3.78044 3.78432 3.79226 3.79917 3.80651 3.81767 3.82836 3.83414 3.84009 3.84894 3.86268 3.86722 3.87144 3.91228 3.95516 3.97016 4.00456 4.01730 4.02399 4.05971 4.08706 4.09264 4.11131 4.11196 4.13464 4.15740 4.16193 4.17893 4.21618 4.28472 4.32135 4.61936 4.66075 4.73542 4.83692 4.87111 4.88159 5.03223 5.06906 5.09485 5.09565 5.12483 5.20613 5.26478 5.38366 5.49239 5.62022 5.79747 5.87699 6.32614 6.35371 6.36021 6.37363 6.38866 6.48387 6.58602 6.66917 6.76499 9.78600 9.80919 23.54646 23.62902 23.76113 23.83000 23.86198 23.86273 23.88301 23.90311 23.92818 23.95433 23.98228 23.99584 24.03691 24.08281 24.14983 25.90134 25.93002 26.00802 26.21646 26.64397 26.77982 35.48928 35.54185 35.64307 49.91734 50.00844 50.03658 66.75243 66.80846 66.83207 215.78287 215.80942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.060003 0.449209 -0.158837 -0.101418 -0.111043 0.109125 -0.472962 -0.314830 0.245928 -0.445402 -0.094385 0.116402 -0.479489 -0.496227 0.005086 0.386744 0.382895 -0.219221 0.456223 -0.377194 -0.237487 0.411799 -0.799871 -0.599750 0.013912 -0.651926 0.221568 0.230392 0.196744 0.275327 0.200609 0.266730 0.210799 0.213367 0.200919 0.174473 0.197483 0.170569 0.184389 0.179351 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C 0.060003 0.449209 -0.158837 -0.101418 -0.111043 0.109125 -0.472962 -0.314830 0.245928 -0.445402 -0.094385 0.116402 -0.027529 -0.496227 0.201830 0.662071 0.382895 -0.219221 0.456223 -0.377194 -0.036878 0.678529 -0.174787 -0.599750 0.385869 -0.117617 0.00000 -1.00718499e+00 -3.55574063e-01 1.09871415e+00 3.90264966e+02 2.00440832e+01 3.30450879e+02 -2.07793596e+01 2.31042163e+01 2.56638123e+02 -9.8595 -1.3062 -0.0016 -0.0005 0.0010 5.3865 16.5221 25.7598 32.6916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8279 25.0470 32.6038 32.8828 40.9620 51.7923 66.4203 78.8819 91.9790 98.2555 105.6744 125.1579 131.2128 153.5590 169.7851 175.8126 182.8463 196.6677 213.6355 234.6072 249.4571 259.1768 276.0870 290.4117 305.2604 309.0016 342.5035 356.3590 371.5085 385.7700 412.7120 440.9887 476.2097 482.6721 497.0916 532.4570 562.1134 581.8254 621.5002 654.8921 671.7128 683.8396 695.8124 712.5894 723.8583 742.8157 752.8687 783.4521 811.8950 823.0779 829.9774 845.8118 872.8828 877.0928 905.3249 924.0798 973.0496 997.7184 1010.8195 1016.8713 1024.7610 1038.5257 1060.4090 1065.0250 1092.9897 1132.0261 1161.8274 1169.7598 1173.3367 1182.6651 1194.9017 1212.1504 1247.6630 1274.8606 1286.3083 1290.8754 1306.1237 1325.7439 1353.2678 1363.3111 1369.6070 1375.9589 1387.6760 1398.6890 1415.3938 1423.0438 1446.8316 1451.0120 1455.7484 1467.2504 1473.3816 1479.2573 1491.4352 1500.0288 1521.7621 1618.3427 1643.1878 1650.2559 1711.8309 1719.2108 3039.0257 3050.4446 3071.5135 3076.7859 3104.5118 3111.9127 3112.0135 3125.3258 3132.8887 3145.8589 3148.1622 3172.8249 3200.5769 3218.5676 12.4355 6.3004 8.1559 6.2265 7.1599 11.4102 6.8756 11.3695 6.1349 5.2984 2.2466 2.4701 1.7392 3.8900 5.4636 5.8831 6.3105 5.5658 9.6781 3.4150 8.3794 6.7339 1.7584 5.7523 6.5684 6.3637 4.3438 4.2209 6.1316 5.6070 4.1889 6.3915 3.3454 11.1775 5.7797 7.0527 10.6350 5.1368 5.5013 6.6331 8.8853 5.1489 7.4529 4.5146 5.1979 11.1897 4.9295 5.7728 4.8306 2.5212 1.4420 7.4453 2.7955 1.6637 3.0624 1.6404 6.9693 8.5266 2.4618 2.6049 1.9373 4.2139 1.5443 3.8203 4.8990 2.1344 7.0166 1.5853 3.5121 1.8674 2.7908 1.7432 7.5046 1.3311 1.2136 3.3079 1.1117 3.6383 1.7413 1.1339 1.4839 2.7255 3.7068 1.3018 1.3857 1.3930 1.2027 1.0593 5.7812 1.0374 1.6013 1.0611 1.1185 1.0886 3.6755 9.7110 7.3376 8.3409 12.1832 11.4411 1.0350 1.0365 1.0591 1.0593 1.1038 1.1006 1.1018 1.1038 1.1090 1.0895 1.1027 1.0917 1.0925 1.0941 0.0018 0.0023 0.0051 0.0040 0.0071 0.0180 0.0179 0.0417 0.0306 0.0301 0.0148 0.0228 0.0176 0.0540 0.0928 0.1071 0.1243 0.1268 0.2602 0.1107 0.3072 0.2665 0.0790 0.2858 0.3606 0.3580 0.3002 0.3158 0.4986 0.4916 0.4204 0.7323 0.4470 1.5343 0.8414 1.1781 1.9799 1.0245 1.2520 1.6761 2.3621 1.4187 2.1260 1.3507 1.6047 3.6377 1.6462 2.0877 1.8761 1.0063 0.5853 3.1382 1.2549 0.7541 1.4788 0.8253 3.8878 5.0008 1.4820 1.5870 1.1986 2.6777 1.0231 2.5531 3.4482 1.6115 5.5804 1.2780 2.8488 1.5389 2.3477 1.5091 6.8829 1.2746 1.1831 3.2477 1.1174 3.7676 1.8788 1.2417 1.6400 3.0403 4.2056 1.5005 1.6355 1.6620 1.4834 1.3141 7.2184 1.3158 2.0481 1.3680 1.4659 1.4431 5.0148 14.9849 11.6729 13.3834 21.0345 19.9240 5.6321 5.6824 5.8868 5.9083 6.2682 6.2799 6.2869 6.3525 6.4132 6.3529 6.4389 6.4749 6.5936 6.6775 1.1623 2.1524 1.0692 3.5391 5.7224 1.2555 3.9590 0.5726 0.2440 0.5756 1.0927 0.6258 0.4995 1.2835 4.1623 3.8246 7.1044 9.7009 0.2697 5.2710 6.7768 3.0100 1.6012 1.1300 9.2815 4.1543 23.3734 11.5284 4.0335 5.4645 3.1736 28.4301 27.8147 0.4016 15.6036 35.6818 3.6638 15.6070 31.9974 4.7829 3.4670 6.5832 21.4837 11.3440 27.6636 31.5739 37.5004 4.0074 150.3850 72.2797 31.7089 24.0789 55.4724 25.4092 78.1069 40.0809 212.9033 434.4303 11.0746 72.6867 139.5949 43.3533 15.0699 62.4477 152.4251 13.5636 37.6830 34.4538 46.5023 91.1233 355.4735 220.3728 62.9394 0.8128 6.2191 151.5490 5.9994 14.0209 5.1841 14.5524 82.5915 281.4152 287.6405 24.2190 55.5905 9.4645 49.3215 24.2509 37.8766 13.1681 55.9188 2.5311 33.8511 22.5737 413.8649 108.2384 102.4415 110.5700 1314.7213 608.6334 20.8808 4.1115 21.5459 9.5806 15.4913 23.6563 2.1059 3.2161 44.4667 1.7151 3.5975 1.2758 1.4603 7.6588 0.08 0.06 0.05 -0.01 -0.01 0.13 -0.06 -0.06 -0.08 0.10 0.40 0.23 -0.25 -0.21 0.33 -0.01 -0.02 -0.02 0.02 -0.04 -0.17 0.07 0.00 -0.04 0.01 -0.03 -0.15 0.01 -0.02 -0.13 -0.00 -0.02 -0.08 0.03 0.01 -0.00 0.06 0.03 0.02 0.01 -0.02 -0.09 0.04 0.00 -0.07 0.04 0.02 0.03 0.01 -0.03 -0.15 -0.00 -0.01 0.04 -0.01 -0.01 -0.07 -0.03 -0.04 -0.05 -0.03 -0.03 0.01 -0.02 0.03 0.03 -0.01 -0.00 -0.04 0.04 0.00 -0.02 -0.03 -0.05 -0.07 -0.07 -0.07 -0.07 0.07 0.05 0.06 0.10 0.04 -0.00 0.06 0.01 -0.10 0.02 0.02 0.06 -0.06 -0.05 0.04 0.03 -0.04 -0.21 0.17 -0.12 -0.09 -0.16 0.06 -0.20 -0.05 0.06 0.19 0.00 -0.05 -0.10 -0.03 -0.05 -0.07 -0.10 -0.07 -0.04 -0.07 -0.07 -0.07 -0.09 -0.09 -0.11 -0.01 0.03 -0.08 -0.01 -0.01 0.07 -0.03 -0.00 0.01 -0.07 0.10 -0.15 0.10 -0.11 -0.06 0.03 -0.04 -0.03 0.06 -0.06 -0.20 0.01 -0.00 -0.07 -0.01 -0.00 0.03 -0.01 0.01 0.02 -0.04 0.04 0.19 -0.01 0.01 0.03 -0.01 0.03 0.00 -0.00 -0.01 0.04 -0.00 0.00 0.03 0.01 0.01 -0.03 0.02 -0.02 -0.07 -0.01 -0.00 0.05 -0.04 0.05 0.18 -0.01 -0.01 0.04 -0.01 -0.01 0.05 0.02 -0.01 -0.12 -0.08 0.10 0.33 0.02 -0.01 -0.05 0.04 -0.05 -0.04 0.05 -0.07 -0.01 -0.02 0.05 0.01 -0.02 0.05 -0.01 -0.00 0.01 0.02 0.02 -0.01 -0.02 -0.01 -0.01 0.05 0.05 -0.05 -0.24 -0.05 -0.02 0.36 -0.11 0.22 0.28 -0.11 0.13 0.46 0.02 -0.03 -0.03 0.03 -0.06 -0.06 0.06 -0.09 -0.01 0.06 -0.05 0.02 0.05 -0.07 -0.01 0.08 0.09 -0.05 -0.06 -0.04 -0.06 -0.02 -0.11 0.06 -0.08 0.13 -0.05 -0.09 0.14 -0.06 0.13 0.07 0.03 0.03 0.01 0.02 0.25 -0.06 0.16 -0.05 -0.06 0.01 -0.06 0.03 -0.03 -0.11 -0.06 -0.02 -0.04 -0.08 0.01 -0.05 -0.06 -0.01 -0.04 -0.09 0.03 -0.04 -0.09 0.02 0.06 0.03 -0.02 -0.02 -0.00 0.00 -0.04 -0.08 -0.01 -0.12 -0.00 -0.05 -0.03 -0.10 0.04 -0.03 -0.09 0.02 -0.05 0.10 -0.04 -0.18 0.02 -0.09 0.16 0.01 0.07 0.18 0.04 0.08 0.19 0.05 0.09 -0.11 -0.05 -0.09 -0.05 -0.12 0.04 -0.04 -0.09 0.02 0.05 0.10 -0.07 -0.03 -0.09 0.02 -0.00 0.12 -0.03 -0.18 0.07 -0.10 -0.19 0.04 -0.10 -0.22 -0.02 -0.09 0.16 0.01 0.12 0.22 0.07 0.08 0.21 0.09 0.04 0.13 0.02 0.09 0.23 0.03 0.14 0.12 0.11 0.10 -0.01 0.01 -0.06 -0.01 0.03 -0.08 -0.02 -0.11 0.06 -0.01 0.17 -0.02 -0.07 -0.07 -0.04 -0.00 0.00 -0.02 0.17 -0.08 -0.01 -0.00 -0.00 -0.03 -0.02 0.04 0.08 -0.02 0.01 0.01 0.00 -0.02 -0.01 0.02 -0.03 0.02 -0.00 -0.01 -0.04 0.00 -0.03 -0.01 0.03 0.01 0.05 -0.01 0.01 0.01 -0.00 -0.00 -0.05 -0.03 0.03 0.07 -0.01 0.01 -0.06 -0.01 0.02 -0.07 -0.03 0.05 0.10 -0.04 0.05 0.15 0.05 -0.05 0.00 -0.07 -0.14 -0.11 -0.18 -0.18 -0.12 0.01 -0.03 0.01 0.04 -0.06 0.03 0.01 -0.04 0.01 -0.05 0.04 0.08 -0.02 0.03 -0.09 -0.05 0.08 0.22 -0.21 0.10 0.22 0.09 0.07 0.27 -0.03 0.02 0.02 -0.01 -0.16 -0.16 -0.05 -0.12 -0.10 -0.24 -0.17 -0.06 -0.18 -0.19 -0.13 -0.20 -0.23 -0.19 -0.01 -0.04 -0.04 0.02 -0.08 0.20 -0.05 -0.08 -0.08 0.03 -0.20 0.09 -0.06 0.18 -0.03 0.05 0.08 -0.00 -0.02 -0.03 -0.13 -0.04 0.06 0.01 0.01 -0.03 -0.16 -0.02 0.01 0.02 0.00 -0.01 -0.08 0.03 0.01 -0.03 0.05 0.03 -0.02 -0.00 -0.01 -0.12 0.02 0.02 -0.11 0.04 0.01 -0.03 -0.01 -0.02 -0.09 0.01 -0.04 0.05 -0.01 0.01 0.02 -0.03 -0.05 -0.06 -0.02 -0.06 0.03 -0.04 0.02 0.11 -0.02 0.04 0.16 0.01 0.05 -0.01 0.03 0.13 0.02 0.07 0.17 -0.00 0.06 0.05 0.01 0.07 0.05 -0.05 0.04 0.04 -0.16 0.07 -0.01 -0.04 -0.04 -0.09 0.09 -0.09 0.06 0.29 -0.26 0.08 0.27 0.17 0.07 0.34 0.01 -0.00 -0.03 0.02 0.13 0.03 0.01 0.13 0.04 0.09 0.18 -0.02 0.08 0.17 -0.03 0.07 0.21 0.02 -0.03 0.02 -0.17 0.06 -0.15 0.15 -0.03 0.28 -0.15 -0.04 -0.06 -0.01 0.01 -0.15 0.02 0.01 0.01 -0.03 -0.15 0.06 0.06 0.29 -0.19 0.19 -0.06 0.12 0.04 -0.03 0.01 0.00 0.01 0.10 -0.01 -0.04 -0.03 0.09 -0.08 -0.06 0.05 -0.06 0.12 0.01 -0.06 0.04 0.07 0.03 -0.05 -0.02 -0.09 0.07 0.04 0.01 -0.02 0.06 0.03 0.03 -0.03 -0.03 0.16 -0.06 0.01 0.08 -0.03 -0.04 -0.08 -0.02 0.10 -0.02 -0.09 0.13 -0.09 0.05 0.04 -0.00 -0.01 -0.06 0.05 -0.12 -0.11 -0.06 -0.01 -0.13 -0.07 0.09 -0.09 0.02 0.11 0.07 -0.05 -0.06 0.04 0.09 -0.06 -0.09 -0.10 -0.07 0.20 -0.05 -0.13 0.04 -0.08 -0.14 0.14 0.03 -0.04 0.09 -0.12 -0.01 0.08 0.07 0.09 -0.11 0.16 -0.11 -0.09 -0.02 -0.21 -0.06 0.05 -0.11 0.01 0.02 0.01 0.04 -0.07 -0.00 0.08 -0.16 0.17 -0.05 0.05 -0.05 0.09 -0.09 0.01 -0.15 0.17 -0.10 0.00 0.02 0.09 0.11 -0.02 0.12 0.01 -0.01 -0.00 0.00 0.01 0.06 0.01 -0.01 -0.00 -0.00 0.01 -0.09 -0.01 -0.01 -0.07 0.01 -0.02 -0.02 -0.01 0.03 -0.10 -0.01 0.03 -0.03 0.01 0.00 0.05 0.02 -0.04 -0.02 0.00 -0.00 0.03 0.05 -0.08 0.07 0.05 -0.09 0.07 0.02 -0.02 -0.03 -0.00 0.00 0.05 -0.00 0.06 0.00 -0.18 0.18 -0.14 -0.20 0.16 -0.14 -0.00 -0.02 -0.09 0.00 -0.03 -0.05 -0.03 0.06 -0.15 -0.02 0.06 -0.05 0.08 -0.14 0.14 0.03 -0.04 -0.11 -0.00 -0.01 0.06 0.00 0.02 0.05 -0.00 0.01 0.06 -0.16 0.21 -0.17 -0.22 0.16 -0.14 -0.22 0.12 -0.09 -0.15 0.19 -0.12 -0.23 0.17 -0.19 -0.13 -0.13 -0.18 -0.07 0.22 -0.03 -0.05 -0.03 0.03 0.15 -0.02 0.06 -0.08 0.16 -0.03 -0.09 0.05 -0.04 0.16 -0.09 -0.15 0.17 -0.13 0.17 0.06 -0.07 0.07 0.08 -0.05 -0.11 0.02 -0.06 0.09 0.05 0.03 0.13 0.05 0.05 0.11 0.05 -0.05 0.11 0.08 -0.03 0.15 0.04 -0.07 0.02 0.10 -0.07 -0.07 -0.02 0.09 0.06 0.03 -0.05 -0.01 -0.02 -0.01 0.07 -0.05 0.06 0.04 0.06 0.04 0.02 -0.01 -0.03 -0.03 0.04 -0.05 0.06 -0.11 0.05 -0.08 -0.17 0.04 -0.10 0.08 0.07 0.17 0.03 0.13 0.05 0.12 -0.06 0.19 0.15 -0.14 0.01 -0.10 0.10 -0.01 0.09 0.08 0.13 0.03 -0.03 -0.05 -0.05 -0.01 -0.07 -0.04 -0.04 0.01 -0.08 0.04 -0.11 -0.13 0.05 -0.06 -0.21 0.03 -0.05 -0.13 0.05 -0.10 -0.20 0.04 -0.16 0.06 -0.03 -0.02 -0.04 0.04 0.05 -0.07 0.02 -0.14 -0.10 0.11 -0.05 0.09 0.00 0.01 0.13 -0.08 0.03 0.03 -0.01 0.18 -0.08 0.05 -0.12 0.02 -0.08 0.02 -0.02 0.01 0.13 -0.01 -0.09 -0.03 0.04 -0.05 0.07 0.06 -0.00 0.06 0.01 -0.08 0.02 0.05 -0.10 0.09 0.08 -0.03 0.02 0.01 -0.03 0.12 -0.02 -0.00 0.02 -0.03 -0.04 0.02 -0.04 -0.01 -0.07 -0.06 0.02 -0.07 0.01 0.03 0.01 -0.07 -0.03 -0.02 0.05 -0.03 -0.02 -0.03 0.07 -0.06 -0.05 0.19 -0.19 0.05 0.03 0.09 0.08 0.02 0.03 0.09 -0.13 0.13 0.10 -0.06 0.04 -0.10 0.06 -0.12 0.07 0.03 -0.05 -0.11 0.04 -0.02 -0.05 -0.03 0.01 -0.10 -0.07 -0.07 0.03 0.11 -0.14 -0.18 0.06 0.04 -0.12 0.14 -0.10 0.13 0.21 -0.29 -0.19 0.32 -0.29 -0.06 -0.09 -0.03 -0.03 0.11 0.02 -0.03 -0.09 -0.02 -0.08 0.07 -0.04 0.11 -0.07 0.03 -0.04 0.03 0.00 -0.04 0.06 0.12 0.08 -0.05 0.09 0.02 -0.01 -0.15 -0.02 0.05 0.11 0.03 -0.01 -0.16 0.04 0.05 -0.03 0.06 0.05 0.01 0.02 0.01 -0.11 0.04 0.04 -0.09 0.01 -0.01 0.01 -0.01 0.04 0.03 -0.00 0.05 -0.01 0.01 0.02 -0.02 -0.02 -0.02 -0.05 -0.03 0.01 -0.01 0.00 0.01 0.00 0.00 0.04 0.07 0.01 -0.00 0.03 0.10 -0.10 0.09 -0.01 -0.13 0.06 0.11 0.04 0.06 0.08 0.08 -0.03 0.07 0.05 -0.12 0.05 -0.04 0.00 -0.06 -0.01 0.02 0.01 -0.01 -0.08 -0.25 0.12 0.18 0.21 0.04 0.27 0.04 -0.02 -0.16 0.11 -0.27 0.15 0.27 -0.00 0.13 -0.02 0.06 -0.01 -0.21 -0.24 0.02 0.11 -0.25 0.15 0.01 -0.01 0.00 -0.00 0.01 0.02 -0.02 0.03 -0.06 -0.02 0.01 -0.00 0.02 -0.01 0.01 -0.07 0.03 -0.05 -0.00 0.00 0.03 0.04 -0.03 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.03 -0.00 -0.01 -0.02 0.01 -0.00 0.01 0.02 0.00 0.01 0.00 -0.01 -0.00 0.01 -0.01 0.01 0.02 -0.01 0.00 -0.00 -0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.03 -0.01 0.01 -0.03 -0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.12 0.06 -0.12 0.14 -0.06 0.15 0.02 0.01 0.02 0.02 0.01 0.00 0.02 -0.02 0.02 0.02 -0.02 0.01 -0.02 0.03 -0.04 0.00 -0.00 -0.00 -0.03 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.02 -0.03 -0.23 0.36 -0.13 -0.25 -0.12 -0.35 0.26 -0.38 0.16 0.28 0.13 0.37 0.09 -0.02 0.10 -0.03 0.01 0.00 0.01 -0.04 0.05 -0.02 0.01 -0.08 -0.02 0.03 -0.01 0.04 0.08 -0.01 -0.06 0.08 -0.03 0.06 -0.05 0.02 0.00 0.03 0.02 0.02 -0.05 0.04 0.02 -0.02 0.07 0.01 -0.05 0.05 -0.01 0.02 -0.06 -0.00 0.03 -0.05 0.01 -0.03 -0.01 0.01 -0.01 -0.03 -0.03 0.04 -0.03 0.03 -0.04 0.04 -0.01 0.01 -0.04 0.00 -0.03 0.05 -0.01 -0.00 -0.05 -0.02 0.02 -0.06 0.03 0.03 0.03 0.00 -0.05 -0.04 -0.03 0.06 -0.01 0.04 -0.02 0.04 -0.04 -0.06 0.03 0.00 0.03 -0.04 0.01 0.03 -0.05 0.02 -0.02 -0.02 -0.03 0.05 -0.04 -0.03 0.02 -0.07 0.08 0.05 0.05 0.43 -0.22 -0.22 -0.35 -0.00 -0.39 -0.07 0.06 0.38 0.04 -0.13 0.08 0.16 0.04 0.04 -0.04 0.07 -0.02 -0.19 -0.13 0.02 0.06 -0.16 0.10 0.02 -0.03 0.01 -0.02 0.04 -0.02 0.00 -0.04 0.03 -0.03 -0.06 0.01 0.01 -0.00 0.01 0.04 -0.04 0.01 -0.05 0.03 -0.02 0.01 -0.03 -0.01 -0.01 0.03 -0.06 -0.03 0.03 0.03 -0.01 0.04 -0.01 0.01 -0.01 0.02 0.02 -0.01 0.03 -0.01 0.02 -0.04 0.00 0.01 -0.02 0.03 -0.03 0.01 -0.03 0.03 -0.02 0.00 -0.00 0.02 -0.01 0.04 0.02 0.00 -0.01 0.01 0.00 -0.02 0.03 -0.03 -0.01 0.02 0.02 0.02 -0.01 0.02 -0.04 0.00 -0.01 0.00 -0.02 0.03 0.03 -0.02 0.03 -0.01 0.04 0.03 -0.00 0.02 0.00 0.02 -0.04 0.03 -0.04 0.02 0.00 -0.03 0.05 -0.07 -0.01 0.04 0.49 -0.23 -0.18 -0.37 0.09 -0.40 -0.04 0.17 0.49 -0.01 0.05 -0.03 -0.07 -0.02 -0.02 0.03 -0.03 0.00 0.10 0.06 -0.02 -0.01 0.08 -0.04 -0.04 -0.04 -0.06 0.02 -0.04 -0.04 0.01 0.01 -0.02 -0.01 -0.02 0.00 -0.01 -0.02 0.01 0.13 0.07 0.15 -0.02 0.01 -0.01 -0.01 0.19 0.03 -0.01 0.01 -0.02 -0.02 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.02 0.02 -0.00 0.02 0.00 -0.01 -0.00 0.00 -0.02 0.01 0.09 0.08 0.03 -0.01 0.01 -0.01 0.01 -0.03 0.01 -0.02 0.01 -0.01 0.01 -0.01 -0.00 0.02 -0.02 0.01 -0.02 -0.01 0.00 -0.02 0.01 -0.00 0.08 0.14 0.09 -0.00 0.01 -0.07 -0.14 -0.17 0.03 -0.04 -0.00 -0.05 0.02 -0.07 0.07 0.00 -0.02 0.01 0.16 0.11 -0.05 0.02 -0.02 0.01 -0.04 -0.01 0.00 0.01 -0.00 -0.01 -0.05 0.02 -0.03 -0.03 0.02 0.03 0.08 0.17 -0.22 -0.10 -0.09 -0.18 -0.29 -0.40 0.29 0.04 -0.03 0.14 -0.31 -0.24 -0.29 0.01 -0.04 0.02 0.00 0.01 0.02 0.01 0.01 0.01 0.07 0.06 -0.05 -0.18 0.07 -0.10 0.02 0.01 -0.01 -0.12 0.04 0.28 0.02 0.01 -0.01 -0.00 -0.01 -0.01 0.03 -0.12 -0.21 0.02 -0.00 0.02 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.01 0.02 0.00 -0.01 -0.03 -0.03 0.03 -0.00 0.02 -0.02 0.04 -0.06 -0.04 -0.01 0.02 -0.02 -0.01 0.02 -0.04 0.01 -0.01 -0.11 0.07 -0.03 0.25 0.02 0.01 -0.01 0.02 0.00 -0.02 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.00 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.02 -0.04 0.10 0.02 -0.07 0.19 -0.35 0.31 -0.02 0.19 0.13 0.07 0.11 0.58 0.02 0.01 -0.03 0.01 -0.01 -0.03 0.00 -0.03 0.00 0.02 -0.00 -0.00 -0.00 -0.02 -0.03 -0.07 0.16 -0.09 0.00 -0.04 -0.04 -0.02 -0.07 0.01 -0.04 0.13 -0.03 0.04 0.12 -0.02 0.04 -0.13 0.14 -0.03 -0.06 -0.05 -0.05 -0.06 0.06 0.03 -0.01 -0.08 0.03 -0.04 0.08 0.10 -0.01 -0.08 -0.02 0.00 -0.00 -0.04 -0.04 0.06 -0.00 0.03 -0.07 -0.01 0.02 -0.06 -0.07 -0.03 0.07 0.01 -0.04 -0.01 -0.01 -0.00 -0.00 0.09 -0.05 0.01 -0.01 -0.00 -0.02 -0.01 0.00 0.00 0.06 0.05 0.02 0.21 -0.10 0.06 -0.02 -0.08 0.08 -0.10 -0.01 0.06 -0.02 0.04 0.06 -0.01 -0.07 0.04 -0.04 -0.05 0.07 -0.02 0.04 -0.08 -0.08 -0.03 0.08 -0.01 -0.01 0.02 0.17 0.07 0.03 0.24 -0.18 0.08 0.22 -0.15 0.07 0.30 -0.01 0.07 -0.09 0.12 0.00 -0.25 -0.09 0.06 -0.06 -0.19 0.20 0.25 0.16 0.07 -0.21 0.18 -0.10 -0.04 0.14 -0.08 0.01 -0.04 -0.01 -0.03 -0.05 -0.06 0.18 -0.13 0.05 0.07 -0.11 0.02 -0.04 -0.05 0.06 0.14 0.12 0.16 -0.06 -0.04 0.04 0.04 -0.04 -0.05 0.05 0.07 -0.11 -0.02 -0.03 -0.06 0.00 -0.01 0.00 -0.01 -0.01 0.03 0.03 -0.05 -0.01 0.03 -0.05 0.01 -0.05 -0.02 0.05 0.07 0.06 0.00 -0.01 -0.00 -0.02 -0.03 0.05 -0.07 -0.00 -0.03 -0.04 -0.02 0.01 -0.05 0.04 -0.03 -0.03 -0.20 0.17 0.05 -0.05 -0.04 0.04 -0.06 -0.01 0.07 -0.03 0.03 0.06 0.02 -0.02 0.05 0.01 -0.00 0.02 0.05 -0.07 0.02 -0.06 -0.03 0.07 -0.04 0.02 -0.07 -0.11 -0.06 -0.03 -0.06 0.02 0.03 -0.34 0.41 -0.12 -0.34 0.15 0.35 -0.07 0.00 0.08 -0.09 -0.01 0.09 -0.03 0.01 0.06 0.00 0.04 0.05 -0.05 0.06 0.06 0.02 0.05 -0.04 0.05 0.01 -0.11 -0.03 0.11 -0.14 -0.06 0.01 -0.01 -0.02 0.01 -0.00 -0.12 0.09 -0.07 -0.06 -0.01 0.01 -0.07 0.04 -0.02 0.01 -0.02 -0.09 -0.02 -0.02 0.02 0.01 -0.03 -0.10 0.05 -0.06 0.13 0.03 0.02 0.05 0.02 -0.04 0.04 0.05 -0.06 0.12 0.03 -0.00 0.01 -0.02 -0.01 -0.02 0.08 -0.10 0.19 0.00 -0.02 -0.03 0.04 -0.06 0.08 0.09 -0.15 0.24 -0.02 -0.00 0.01 0.02 -0.02 0.06 -0.05 0.03 -0.02 -0.01 0.03 0.03 -0.04 0.01 0.04 0.00 0.05 0.07 0.03 0.04 0.03 0.06 -0.05 0.09 0.03 -0.03 0.04 0.08 -0.16 0.26 0.00 0.00 0.01 0.07 -0.13 0.07 -0.02 0.04 0.01 0.03 0.03 0.17 -0.04 -0.09 0.10 0.12 0.09 0.04 0.06 0.28 -0.18 -0.38 -0.15 0.04 0.22 -0.15 0.29 -0.01 0.08 -0.08 0.21 0.08 0.04 0.24 0.04 0.10 -0.20 -0.04 -0.04 -0.18 -0.03 -0.00 -0.04 -0.05 0.04 -0.08 -0.11 -0.03 -0.04 -0.04 0.02 -0.02 -0.07 -0.01 -0.10 -0.07 0.02 -0.08 -0.10 -0.01 0.11 0.09 -0.02 0.12 0.06 0.07 0.03 -0.02 -0.02 0.10 0.06 -0.02 0.02 -0.03 0.08 -0.06 -0.09 -0.00 0.14 0.13 -0.09 -0.10 -0.07 0.01 0.11 0.01 -0.06 0.09 0.09 -0.15 -0.13 -0.05 0.00 -0.21 -0.03 -0.03 -0.03 -0.05 0.04 -0.05 -0.02 0.07 -0.03 0.02 0.05 0.20 0.04 0.16 0.16 0.11 0.00 0.17 0.03 -0.01 0.04 -0.10 0.12 0.03 0.11 -0.16 -0.08 -0.04 0.01 -0.20 0.04 -0.06 -0.23 0.03 -0.06 -0.30 -0.11 -0.01 -0.06 -0.02 0.08 -0.06 -0.01 0.09 -0.01 0.04 0.03 -0.02 0.02 0.03 -0.03 0.05 0.08 -0.06 0.00 0.06 0.00 0.07 0.02 0.03 0.13 -0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 0.06 -0.05 0.03 0.03 -0.03 0.02 0.06 -0.05 0.04 0.01 -0.04 -0.01 0.01 -0.02 0.01 0.00 -0.06 -0.03 -0.01 0.05 -0.08 -0.07 0.01 -0.12 0.00 -0.00 0.01 -0.02 0.06 -0.07 -0.10 0.04 -0.07 0.01 -0.03 0.01 0.05 -0.04 0.05 -0.01 -0.03 -0.01 0.03 -0.03 0.04 0.07 -0.11 0.14 0.01 -0.01 0.00 -0.08 0.01 0.01 -0.01 -0.01 -0.01 0.03 -0.03 0.01 0.02 0.01 -0.03 -0.04 -0.02 -0.13 -0.10 0.02 -0.11 -0.03 0.10 -0.14 -0.15 0.08 -0.09 0.08 -0.15 0.19 0.02 -0.00 0.01 -0.07 0.01 0.00 -0.10 0.08 -0.03 -0.14 -0.03 0.06 0.05 -0.01 -0.02 -0.01 -0.04 0.03 -0.11 -0.28 0.23 0.43 0.18 -0.06 -0.29 0.19 -0.34 0.13 0.05 -0.11 -0.09 0.16 0.10 0.08 -0.03 -0.11 0.03 -0.00 -0.01 -0.04 -0.01 -0.02 -0.01 0.04 0.03 -0.05 0.05 0.04 -0.18 -0.03 0.11 -0.02 0.07 0.09 -0.00 0.02 -0.04 -0.04 0.12 0.23 0.03 -0.10 -0.10 0.02 -0.14 -0.08 0.02 -0.04 -0.07 -0.00 -0.07 -0.11 0.01 -0.11 -0.05 -0.02 0.05 0.02 0.05 -0.13 -0.03 -0.01 0.06 0.11 0.07 -0.08 -0.06 0.08 -0.16 0.00 -0.01 0.00 -0.03 0.09 -0.02 -0.07 -0.05 -0.05 0.03 -0.01 0.04 0.06 -0.11 -0.04 0.09 0.04 -0.14 -0.08 0.03 -0.15 -0.08 -0.03 -0.06 -0.12 -0.01 -0.07 -0.06 0.10 -0.18 0.03 -0.02 -0.00 -0.04 0.05 0.14 -0.11 0.15 -0.26 0.01 0.18 -0.03 -0.31 0.00 0.02 0.06 0.02 0.04 0.05 -0.19 -0.07 0.18 -0.12 -0.02 0.13 -0.13 -0.14 -0.02 -0.09 0.00 0.03 0.10 -0.05 -0.08 -0.15 -0.19 -0.17 0.01 -0.01 -0.01 -0.06 -0.01 -0.02 -0.02 -0.06 0.01 -0.07 0.03 0.08 0.11 -0.00 -0.05 -0.01 0.04 0.08 -0.00 -0.01 -0.04 -0.05 0.09 0.26 0.03 0.08 -0.01 0.11 0.15 0.06 0.04 -0.02 -0.07 0.05 0.03 -0.10 0.01 0.06 0.07 -0.02 0.02 0.03 0.03 0.03 0.06 -0.02 0.05 0.13 0.02 -0.05 -0.04 0.01 -0.02 0.10 -0.01 -0.01 -0.03 0.01 -0.01 -0.10 0.01 0.01 -0.00 -0.02 -0.04 0.03 0.04 0.04 -0.02 0.18 0.18 0.19 0.21 0.21 -0.05 0.10 0.04 -0.14 0.04 -0.01 0.12 -0.02 -0.05 0.16 -0.01 -0.01 -0.04 -0.03 0.23 -0.17 0.04 -0.23 -0.03 0.03 -0.08 -0.34 -0.03 -0.05 0.05 -0.02 -0.03 0.06 0.04 -0.04 0.01 0.20 0.08 -0.07 -0.05 0.17 -0.05 0.05 -0.00 -0.01 0.02 -0.02 -0.01 -0.04 -0.04 0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 -0.05 0.07 -0.07 -0.00 0.01 -0.01 -0.05 -0.03 0.02 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.01 -0.02 0.01 0.01 0.04 0.01 0.03 -0.00 0.01 -0.01 0.03 0.02 -0.02 0.07 -0.01 -0.03 -0.04 -0.00 0.01 -0.01 -0.01 0.03 0.00 -0.00 0.01 -0.01 -0.01 0.01 0.01 -0.02 0.04 -0.01 -0.01 0.00 0.00 0.02 0.00 0.01 -0.04 -0.01 -0.04 0.08 -0.00 0.06 -0.01 -0.01 0.02 0.02 0.05 0.04 0.01 0.08 -0.04 0.04 -0.04 0.09 -0.01 -0.05 -0.01 -0.03 0.05 -0.03 -0.02 -0.00 0.00 0.02 -0.03 0.02 0.02 0.00 0.01 0.04 0.02 0.02 0.07 -0.15 0.13 0.22 0.08 0.10 -0.22 -0.32 0.37 0.42 0.17 -0.01 -0.37 0.13 -0.39 -0.12 0.03 0.05 -0.00 0.04 0.05 0.08 -0.05 -0.04 -0.12 -0.06 -0.03 -0.11 -0.04 0.02 -0.02 -0.02 -0.00 0.19 0.10 -0.01 0.10 0.03 -0.06 -0.01 0.01 0.01 -0.06 0.09 -0.02 -0.04 0.05 -0.05 0.01 -0.06 0.00 -0.03 -0.01 -0.05 0.04 -0.10 0.05 0.05 -0.17 0.13 -0.05 0.08 0.00 0.03 0.08 -0.01 0.03 -0.03 -0.06 -0.03 0.06 -0.04 0.06 -0.07 -0.03 0.03 -0.04 -0.07 -0.10 0.00 -0.01 0.22 -0.04 0.06 0.00 0.04 -0.01 -0.01 -0.03 0.00 0.03 0.03 -0.03 -0.06 -0.00 -0.07 -0.02 -0.05 -0.02 0.08 -0.23 0.21 -0.07 0.12 -0.02 0.01 -0.01 -0.10 -0.16 -0.01 -0.02 0.24 -0.24 0.12 0.26 -0.19 0.12 0.43 0.16 0.04 -0.02 -0.04 0.01 -0.01 -0.02 0.02 0.06 0.01 -0.04 0.10 0.03 -0.06 0.00 0.11 -0.01 0.09 -0.01 0.00 0.09 -0.01 -0.03 -0.16 -0.04 -0.04 -0.12 -0.05 -0.04 -0.12 -0.04 0.02 0.15 -0.00 0.05 0.27 0.04 0.04 -0.15 -0.09 0.17 0.02 -0.03 0.03 -0.03 0.03 -0.01 -0.01 -0.02 -0.01 0.00 0.12 -0.02 -0.05 0.03 -0.06 -0.00 0.04 0.02 -0.00 0.13 -0.05 -0.06 -0.07 -0.10 0.05 0.01 0.02 0.00 0.09 0.04 -0.01 0.01 -0.02 -0.05 0.04 0.04 -0.03 0.06 0.07 -0.08 -0.02 -0.00 0.07 -0.03 0.03 -0.01 -0.06 0.01 0.01 0.05 -0.10 -0.02 -0.05 -0.03 0.01 -0.02 -0.05 -0.13 0.10 -0.08 -0.00 0.17 -0.10 -0.09 -0.07 -0.09 -0.04 0.05 0.09 -0.09 -0.02 -0.00 0.08 -0.11 0.05 0.09 -0.06 0.05 0.14 0.05 0.04 0.05 0.21 -0.20 -0.12 -0.05 -0.17 0.04 0.13 -0.18 -0.34 -0.15 0.04 0.21 -0.26 0.13 0.05 -0.03 -0.06 -0.13 -0.07 -0.04 0.07 0.17 0.05 -0.07 -0.03 -0.03 -0.08 -0.02 0.01 -0.10 -0.02 -0.01 0.26 0.03 0.05 0.06 0.04 -0.10 0.01 -0.04 0.02 -0.02 0.01 -0.00 -0.01 -0.03 0.02 -0.02 0.00 -0.05 0.15 0.07 0.12 -0.03 0.06 -0.06 -0.07 0.12 -0.20 0.12 -0.00 0.12 0.05 -0.01 0.02 -0.06 -0.05 0.02 -0.01 -0.00 0.01 -0.03 0.03 0.01 -0.02 -0.04 0.05 -0.04 -0.01 -0.00 0.04 -0.03 0.01 0.02 0.00 0.02 -0.03 -0.03 0.11 -0.02 0.04 0.07 0.18 0.12 0.24 0.29 0.09 0.02 -0.12 0.18 -0.29 0.19 -0.09 0.14 0.02 -0.07 0.07 -0.04 -0.01 -0.00 0.05 -0.06 0.02 0.05 -0.08 0.03 0.09 0.01 -0.00 -0.06 -0.13 0.18 0.05 0.04 0.16 -0.07 -0.07 0.17 0.16 0.09 0.03 -0.16 0.15 -0.04 -0.07 0.05 0.04 -0.08 -0.06 -0.02 0.11 0.07 0.03 0.02 0.00 0.00 0.01 0.00 -0.00 0.08 0.05 -0.02 -0.04 0.01 0.00 -0.13 -0.07 0.18 0.00 -0.01 -0.04 -0.00 0.01 -0.00 -0.02 0.01 0.02 0.00 -0.02 -0.00 0.14 0.17 0.05 0.01 -0.04 -0.01 0.03 -0.07 0.00 -0.03 -0.02 0.02 -0.01 0.00 -0.02 -0.04 -0.03 -0.01 -0.02 0.01 0.03 0.02 -0.03 -0.01 -0.00 -0.02 -0.02 0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.03 -0.02 -0.01 0.09 -0.01 -0.14 0.09 -0.05 -0.14 0.24 0.30 0.37 0.32 0.34 -0.20 0.04 -0.08 0.01 -0.05 -0.12 0.12 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.02 0.02 -0.02 0.01 -0.07 -0.00 0.04 -0.00 -0.05 0.11 0.04 -0.18 0.07 -0.04 -0.19 0.11 -0.02 -0.17 0.05 -0.07 -0.14 0.12 -0.06 -0.10 0.07 -0.04 -0.02 -0.03 -0.04 -0.00 -0.00 0.02 -0.02 0.01 0.00 0.01 0.03 0.00 0.00 0.06 -0.10 0.08 -0.09 -0.00 -0.06 0.07 -0.04 -0.02 -0.02 0.04 0.10 -0.01 0.02 -0.01 -0.02 0.00 -0.07 -0.01 0.05 -0.10 0.10 0.20 -0.12 0.03 -0.07 0.10 0.03 -0.06 0.06 -0.04 0.03 -0.10 -0.02 0.03 0.02 -0.04 0.04 -0.08 -0.01 -0.00 -0.09 0.02 -0.04 0.06 0.00 -0.01 0.02 -0.01 0.02 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.02 -0.09 0.04 0.09 -0.11 0.03 0.12 0.19 0.30 0.15 0.23 0.36 -0.34 0.03 -0.09 0.09 -0.03 -0.01 -0.08 0.02 -0.02 0.03 -0.03 0.01 0.01 0.00 -0.13 0.09 0.04 0.08 0.04 0.05 0.07 0.11 -0.08 0.12 0.04 -0.21 -0.01 0.10 -0.11 0.09 0.09 -0.23 0.00 0.16 -0.03 -0.07 0.15 -0.02 0.02 -0.00 -0.01 0.03 0.01 -0.03 -0.10 -0.08 -0.05 -0.01 -0.00 -0.01 0.01 0.02 -0.04 0.04 -0.03 -0.02 -0.05 -0.11 -0.06 0.02 0.04 -0.04 0.12 0.39 0.01 -0.01 0.00 0.06 -0.01 -0.13 -0.02 -0.02 -0.04 0.05 -0.04 0.09 0.01 0.02 -0.00 -0.06 0.02 -0.11 0.06 -0.02 0.10 -0.02 0.04 0.14 0.02 -0.04 -0.01 0.08 -0.05 -0.24 0.06 0.00 -0.02 0.06 -0.01 0.02 -0.00 -0.01 0.02 -0.02 0.07 0.05 0.01 0.00 0.04 0.04 -0.05 -0.05 0.08 -0.02 -0.09 0.05 -0.04 0.09 0.11 -0.08 0.09 -0.08 0.02 -0.11 0.07 -0.04 0.11 0.09 -0.03 0.03 0.01 0.00 0.04 -0.10 -0.18 0.19 0.01 0.45 0.04 -0.12 0.08 0.31 0.03 -0.09 -0.03 0.10 -0.02 -0.06 0.10 -0.04 -0.11 0.16 -0.01 -0.13 0.04 0.08 -0.07 -0.02 0.01 0.01 -0.11 -0.04 0.00 0.00 -0.04 0.00 -0.16 -0.04 -0.09 -0.18 -0.00 0.04 0.02 -0.01 0.01 -0.02 -0.02 0.02 0.02 -0.01 -0.02 0.12 0.05 -0.05 0.09 -0.07 0.04 0.22 0.05 0.03 0.03 -0.03 0.01 -0.01 -0.00 -0.06 0.09 0.06 -0.02 0.07 -0.06 0.08 -0.03 0.01 -0.05 0.07 -0.01 -0.00 -0.02 -0.03 0.00 0.22 0.02 0.06 0.04 0.06 -0.01 0.03 0.03 0.02 0.03 -0.08 0.03 -0.06 0.19 -0.06 -0.01 0.00 -0.02 -0.01 0.03 0.01 -0.03 0.00 0.03 -0.01 0.00 -0.06 -0.03 0.01 -0.06 0.04 -0.10 0.15 -0.05 0.03 -0.05 0.09 0.02 0.02 0.15 -0.05 0.05 -0.09 0.45 -0.15 -0.12 0.39 -0.15 -0.36 -0.10 -0.05 -0.01 0.05 -0.00 -0.04 0.01 0.01 -0.04 0.01 0.04 -0.07 0.00 0.06 -0.01 -0.05 0.03 -0.07 0.03 0.06 0.01 0.02 -0.01 0.05 -0.03 0.00 0.01 0.01 0.01 0.02 0.00 -0.00 0.14 0.02 -0.09 0.03 -0.01 -0.01 0.04 -0.10 -0.12 -0.02 0.01 0.06 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.06 0.11 -0.01 0.02 0.06 -0.03 0.03 -0.08 -0.03 0.01 -0.05 -0.03 -0.05 -0.01 -0.01 -0.00 0.03 0.03 -0.06 0.10 -0.00 -0.02 -0.03 0.00 0.02 -0.09 -0.00 0.02 -0.04 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 -0.09 -0.10 0.10 0.22 0.00 -0.12 -0.01 0.13 -0.01 0.08 0.15 0.01 0.10 -0.02 -0.02 0.03 -0.10 -0.08 -0.09 0.06 -0.03 0.04 -0.06 -0.00 0.00 0.00 -0.02 -0.05 0.03 0.00 0.02 0.01 -0.01 -0.00 0.03 0.09 0.22 0.00 0.05 0.19 -0.01 -0.30 0.01 0.31 -0.35 0.01 0.33 -0.05 -0.39 -0.07 -0.07 0.04 0.02 -0.01 -0.02 0.02 -0.10 0.07 -0.04 -0.02 -0.01 -0.01 -0.02 -0.00 0.01 0.05 0.05 -0.09 -0.07 0.01 -0.00 -0.02 -0.05 -0.09 0.04 -0.02 -0.06 0.01 0.02 -0.00 -0.01 0.00 -0.00 0.02 0.10 -0.21 0.06 -0.16 0.08 0.08 -0.08 0.19 0.04 0.06 -0.02 0.08 -0.08 0.16 0.02 0.01 -0.03 -0.06 0.14 -0.25 -0.01 0.03 0.02 0.03 -0.11 0.25 0.01 -0.03 0.05 -0.00 0.01 0.00 0.02 0.02 -0.00 0.07 -0.10 -0.01 0.10 0.12 -0.03 -0.03 -0.01 0.02 0.13 -0.34 -0.08 0.06 -0.33 0.23 -0.01 0.06 -0.01 0.06 -0.11 0.20 0.07 -0.03 0.03 -0.01 0.01 -0.00 0.03 0.03 -0.01 0.02 -0.03 -0.00 0.04 0.03 -0.03 0.09 0.07 -0.01 0.13 0.14 -0.03 -0.14 -0.00 0.13 -0.14 0.00 0.13 -0.01 -0.20 -0.10 0.00 -0.00 0.00 -0.04 -0.01 -0.01 0.03 -0.01 -0.05 -0.02 -0.01 -0.01 -0.00 -0.00 0.02 -0.01 -0.01 0.01 -0.06 0.00 -0.01 0.01 0.01 0.01 0.04 -0.01 -0.02 0.01 0.02 -0.02 -0.01 -0.00 0.00 0.03 -0.03 0.11 -0.03 0.00 -0.01 0.08 -0.10 0.15 -0.00 0.10 -0.14 -0.02 0.01 -0.04 0.03 0.01 -0.02 0.04 -0.07 0.15 -0.01 0.02 -0.01 0.09 -0.10 0.14 -0.02 0.13 -0.13 -0.00 0.01 0.00 0.02 0.01 -0.00 -0.01 0.02 -0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.06 0.00 -0.05 -0.11 0.02 0.02 -0.07 0.32 -0.48 -0.02 0.03 -0.05 -0.14 0.39 -0.51 -0.01 0.01 0.01 0.02 -0.01 0.01 0.02 -0.01 0.01 0.05 0.04 -0.01 -0.01 -0.02 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.02 0.02 0.00 -0.02 -0.00 0.03 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.35 0.00 -0.08 -0.31 -0.08 -0.17 -0.00 0.00 0.00 -0.00 -0.04 -0.07 0.00 0.00 -0.00 0.00 0.01 0.06 -0.08 0.13 0.44 0.04 -0.06 -0.24 -0.01 -0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.03 0.05 0.20 0.00 -0.00 0.01 -0.04 0.08 0.23 0.02 -0.01 0.02 0.00 0.02 -0.01 0.04 -0.05 -0.21 0.01 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.02 0.03 -0.05 0.00 -0.00 -0.00 -0.01 0.05 -0.05 0.07 -0.10 -0.40 0.14 0.15 -0.11 -0.10 -0.18 -0.06 0.03 0.01 -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 0.04 -0.02 -0.01 -0.14 -0.08 -0.01 0.20 -0.08 -0.12 0.01 0.00 0.02 0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.02 -0.03 0.02 -0.01 -0.06 -0.02 0.00 -0.00 0.21 0.06 -0.15 -0.00 0.08 0.06 0.00 -0.08 0.10 0.04 0.04 -0.02 0.01 0.01 0.00 -0.00 0.01 -0.03 0.22 0.02 -0.07 -0.01 -0.02 0.16 -0.01 -0.09 0.06 0.11 0.16 -0.03 0.02 -0.01 -0.02 -0.06 0.01 0.01 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.17 -0.21 -0.24 -0.39 -0.11 0.31 0.28 -0.05 0.13 0.01 -0.00 -0.01 -0.04 0.00 0.36 -0.06 0.01 -0.01 -0.01 -0.13 0.04 -0.00 -0.10 0.03 0.05 0.01 0.01 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.02 -0.01 -0.06 0.05 0.02 -0.11 -0.04 -0.02 -0.13 -0.01 0.09 0.02 -0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.04 -0.03 -0.01 0.00 0.00 0.01 0.06 -0.00 0.05 -0.05 0.04 -0.01 -0.11 -0.04 0.00 0.27 -0.02 -0.07 0.19 -0.13 -0.19 0.12 0.13 -0.01 0.21 0.11 0.06 0.05 -0.03 -0.04 0.03 -0.01 0.03 0.11 -0.12 0.11 -0.13 -0.01 -0.04 -0.04 0.24 -0.07 0.07 0.05 -0.01 -0.05 0.04 -0.02 -0.04 -0.11 0.02 -0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.01 0.23 -0.26 -0.31 0.06 -0.20 -0.06 0.15 0.09 0.13 -0.02 0.04 -0.05 0.26 0.02 -0.02 -0.12 0.03 -0.04 -0.03 -0.24 0.07 -0.01 -0.18 0.06 0.09 0.02 0.02 -0.01 -0.00 0.01 -0.02 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 -0.00 0.04 0.00 -0.01 0.03 0.07 0.07 0.06 -0.17 -0.38 -0.08 0.04 0.41 0.00 -0.00 -0.00 -0.15 -0.02 -0.03 -0.00 -0.00 -0.00 0.03 -0.06 0.06 0.11 0.11 -0.01 -0.06 -0.07 0.04 0.00 0.06 -0.00 -0.03 -0.01 0.01 -0.02 -0.09 -0.07 0.04 -0.03 -0.05 -0.00 0.01 0.01 0.09 0.03 0.03 -0.04 0.03 0.06 -0.06 0.03 -0.05 -0.14 -0.02 -0.13 -0.13 -0.08 0.02 0.19 0.24 -0.03 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.07 -0.09 -0.10 -0.05 0.09 0.14 -0.08 -0.00 0.00 0.00 0.00 -0.22 -0.16 0.18 0.24 0.26 -0.02 0.04 -0.13 0.05 0.07 -0.07 0.05 0.17 0.14 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.02 0.02 0.02 -0.04 -0.10 -0.07 0.02 -0.04 -0.10 -0.01 0.02 0.11 -0.00 0.01 0.01 0.03 0.06 0.01 0.01 0.01 -0.01 -0.01 0.05 -0.09 0.02 -0.02 -0.00 -0.03 -0.01 -0.05 -0.11 -0.10 -0.00 -0.02 0.04 0.04 -0.00 0.15 0.06 -0.15 0.01 0.05 -0.01 -0.00 0.01 0.01 0.01 -0.07 0.03 -0.05 -0.12 -0.06 -0.08 0.07 0.17 0.13 0.08 0.21 0.10 0.01 0.08 0.06 0.00 -0.11 -0.20 0.04 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.21 0.27 0.17 0.14 -0.15 -0.31 0.03 0.07 -0.00 -0.02 0.02 0.41 0.09 -0.04 0.12 0.07 0.01 -0.08 -0.15 0.00 -0.13 -0.26 0.03 -0.10 -0.21 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 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.04 -0.01 -0.00 -0.01 0.02 0.03 -0.01 0.00 -0.00 0.01 0.00 -0.06 -0.22 0.08 0.01 0.00 -0.01 0.09 -0.12 0.01 -0.04 0.06 -0.08 -0.04 -0.11 -0.04 -0.09 -0.04 -0.03 -0.04 0.03 0.04 0.02 0.04 0.06 -0.10 -0.00 -0.00 -0.02 -0.00 0.03 0.08 -0.18 -0.01 0.01 -0.05 -0.03 -0.09 0.19 0.03 0.05 0.13 -0.05 0.10 0.04 0.03 -0.11 0.07 -0.03 0.14 0.26 -0.04 0.00 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.03 0.11 0.18 0.07 0.07 -0.06 -0.17 -0.01 0.03 -0.01 -0.01 0.03 0.24 -0.03 0.11 -0.20 0.05 -0.03 0.22 0.21 -0.06 0.14 0.03 -0.02 0.33 0.42 -0.11 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.02 -0.01 0.02 -0.07 0.01 0.03 0.03 0.01 -0.01 -0.00 -0.01 -0.02 -0.03 0.11 -0.00 -0.02 -0.02 0.00 -0.02 0.05 0.18 0.07 -0.06 -0.20 0.07 -0.08 -0.29 -0.04 0.09 -0.12 0.00 0.01 -0.01 0.02 -0.09 0.10 -0.00 -0.03 -0.01 0.02 0.04 0.06 0.03 0.05 -0.14 0.00 -0.06 0.14 -0.04 0.06 0.38 -0.05 0.04 -0.12 -0.05 0.01 0.00 0.02 -0.03 0.04 -0.03 -0.05 0.06 0.02 -0.03 0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 0.02 -0.08 -0.12 0.00 -0.10 0.08 0.03 -0.06 0.02 0.03 0.01 0.07 -0.09 -0.01 0.05 0.03 -0.03 0.07 0.18 0.31 -0.20 -0.21 -0.45 -0.06 -0.03 -0.13 -0.15 0.00 -0.00 0.00 0.01 0.02 0.00 -0.01 -0.00 0.02 -0.02 0.00 0.02 0.01 -0.03 -0.01 -0.03 0.03 0.03 -0.02 -0.03 0.01 -0.03 0.04 -0.03 0.01 -0.02 -0.04 0.05 0.02 0.07 0.01 0.01 0.03 0.05 -0.09 0.04 0.03 0.04 0.01 -0.06 0.06 0.16 -0.02 -0.05 -0.16 0.02 -0.01 -0.17 0.18 -0.15 0.30 0.05 -0.06 -0.02 -0.08 0.14 -0.25 0.08 0.09 -0.00 0.01 -0.10 -0.17 -0.06 -0.08 0.03 -0.01 0.18 -0.25 -0.04 0.07 0.20 0.04 -0.19 0.22 -0.02 -0.09 -0.01 -0.03 0.06 -0.01 0.01 0.04 0.02 -0.03 0.06 -0.03 -0.04 -0.04 0.02 -0.01 0.00 0.01 -0.00 0.06 0.07 -0.07 0.13 -0.12 0.14 0.10 -0.05 -0.04 -0.03 -0.20 -0.07 -0.02 -0.11 -0.04 0.07 0.01 0.14 0.24 -0.13 -0.09 -0.21 -0.04 0.03 0.01 -0.10 -0.02 -0.02 -0.00 -0.04 -0.04 0.01 0.03 0.00 -0.03 0.04 -0.00 -0.03 -0.02 0.08 0.05 -0.04 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 0.02 -0.01 -0.02 0.01 0.01 0.03 0.01 -0.15 -0.15 0.03 -0.04 0.02 -0.15 -0.07 0.14 -0.03 0.01 -0.02 -0.03 -0.02 0.00 -0.00 0.03 -0.00 -0.02 -0.01 0.00 0.03 0.09 -0.06 -0.04 0.04 -0.02 -0.04 -0.00 0.03 0.30 0.26 -0.03 -0.04 -0.05 0.00 0.00 -0.02 0.00 0.01 0.00 -0.00 0.03 -0.02 0.04 0.02 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.03 -0.01 0.15 -0.05 -0.09 -0.06 -0.03 0.03 -0.04 0.03 0.06 -0.27 0.08 -0.48 -0.04 -0.23 0.26 -0.06 -0.01 0.04 0.28 0.22 0.02 0.01 0.06 -0.09 0.00 0.03 -0.01 0.01 0.04 -0.01 0.01 0.05 -0.01 0.00 0.02 -0.00 -0.10 -0.10 0.11 -0.04 0.02 0.11 -0.07 0.01 0.10 -0.07 0.04 0.10 -0.03 -0.02 0.03 0.02 -0.01 -0.02 -0.06 -0.03 -0.01 0.05 -0.09 -0.07 0.06 -0.01 -0.07 0.03 0.03 0.08 -0.00 0.02 0.03 0.10 -0.06 0.03 0.03 -0.01 -0.03 -0.15 0.01 -0.04 -0.06 -0.07 0.00 0.02 0.09 -0.03 0.04 0.18 -0.13 0.02 0.02 0.01 -0.20 0.04 0.10 -0.01 0.26 0.25 -0.07 -0.00 0.10 -0.17 -0.09 -0.00 0.20 -0.08 0.10 0.06 -0.01 0.02 -0.02 -0.09 -0.00 0.02 -0.17 -0.18 0.00 0.04 -0.01 0.05 0.09 -0.02 -0.06 -0.00 0.02 0.04 0.03 -0.02 0.01 -0.01 -0.02 0.15 -0.09 0.01 0.03 -0.00 0.03 0.06 0.18 0.37 -0.05 -0.06 0.13 -0.11 -0.04 -0.36 0.07 0.06 -0.00 0.03 0.19 -0.04 0.03 0.17 -0.05 -0.05 0.00 -0.01 0.04 0.05 -0.03 0.02 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.04 -0.04 -0.01 0.00 0.01 -0.03 -0.01 0.00 0.01 -0.04 -0.01 -0.03 0.01 0.02 -0.02 -0.01 -0.04 0.01 -0.02 -0.02 -0.05 0.08 -0.03 -0.01 0.00 0.03 0.02 -0.05 0.00 0.05 0.02 0.02 0.01 -0.07 0.03 0.06 -0.06 0.17 -0.04 0.04 0.05 -0.02 -0.08 0.20 -0.02 0.20 0.03 0.04 0.02 -0.05 0.05 0.08 -0.02 0.07 0.06 -0.18 0.01 -0.00 -0.01 -0.08 0.08 -0.18 0.04 -0.19 -0.06 0.04 -0.05 0.02 0.01 0.01 -0.00 0.01 0.02 -0.03 -0.02 -0.02 0.01 -0.01 0.01 0.01 -0.12 0.12 0.05 -0.08 0.09 0.04 -0.09 0.42 -0.30 0.05 0.01 -0.04 0.15 -0.46 0.34 0.05 -0.05 0.02 0.01 -0.02 0.01 0.02 0.00 0.01 0.03 0.03 0.00 -0.02 -0.03 0.02 -0.02 -0.01 0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.06 0.05 0.05 0.01 0.00 -0.00 0.06 -0.03 -0.03 0.02 -0.00 -0.02 0.00 0.01 0.02 -0.03 0.07 -0.02 0.02 -0.00 0.02 -0.05 0.08 -0.05 -0.05 -0.00 -0.01 -0.02 -0.02 0.03 0.00 0.03 -0.00 -0.03 0.04 -0.04 -0.00 -0.04 -0.10 -0.03 -0.04 0.08 -0.04 0.03 0.03 0.13 -0.26 -0.18 -0.04 -0.03 -0.05 -0.04 0.04 0.06 0.02 -0.01 -0.01 -0.01 0.01 -0.06 -0.04 0.06 0.05 0.01 0.00 0.00 0.02 0.03 -0.01 0.30 -0.11 0.16 -0.08 -0.07 0.03 -0.02 0.00 0.02 0.19 0.06 0.28 0.06 0.28 -0.42 -0.05 0.05 -0.01 0.09 -0.02 -0.36 -0.11 0.02 0.14 0.03 0.01 -0.00 -0.00 0.05 -0.00 0.02 0.07 -0.01 -0.02 -0.00 0.01 -0.05 -0.15 0.03 0.04 0.00 0.05 0.07 -0.03 -0.06 0.07 0.02 -0.02 -0.04 0.16 0.13 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.04 -0.00 0.02 0.02 0.01 0.01 -0.01 0.01 -0.01 0.03 -0.07 -0.20 -0.02 0.01 -0.01 0.05 -0.06 -0.24 0.06 -0.08 -0.30 -0.00 -0.01 -0.02 -0.03 0.02 -0.03 -0.05 0.03 0.00 0.01 -0.01 0.02 -0.00 -0.01 0.02 0.00 -0.01 -0.00 -0.10 0.23 0.75 0.02 -0.02 0.01 -0.03 0.03 0.10 0.01 0.02 -0.02 0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.03 0.09 -0.05 0.05 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.05 0.09 -0.01 0.08 -0.07 -0.02 0.02 -0.02 0.01 0.03 -0.04 0.05 -0.01 -0.00 -0.01 0.01 0.06 0.10 0.12 -0.08 -0.08 -0.20 -0.02 0.02 -0.02 -0.08 -0.00 -0.04 0.01 0.02 0.02 0.01 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.02 0.01 -0.00 0.03 -0.01 0.00 0.05 -0.01 -0.04 0.04 0.02 0.06 0.02 -0.01 0.02 0.09 -0.09 0.03 0.04 -0.02 0.02 -0.06 0.06 -0.06 -0.09 -0.07 -0.01 0.01 0.20 -0.06 0.03 -0.07 0.05 0.10 -0.07 -0.03 0.07 -0.14 0.19 -0.01 -0.07 -0.07 0.01 -0.00 0.00 -0.15 -0.09 0.04 -0.09 0.06 -0.02 0.05 -0.03 0.02 -0.02 0.10 -0.13 -0.02 0.09 0.10 -0.06 0.06 -0.03 0.00 -0.01 0.01 -0.14 0.07 -0.08 0.01 0.00 0.00 0.00 -0.00 -0.01 0.05 -0.12 -0.17 0.05 -0.18 0.09 -0.13 0.20 -0.48 -0.01 -0.06 0.07 0.03 -0.12 0.42 -0.04 0.07 -0.03 -0.03 0.12 -0.03 -0.04 0.09 -0.05 -0.15 -0.15 0.01 0.01 0.06 -0.01 -0.03 -0.03 -0.03 -0.02 0.02 0.01 -0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.02 -0.03 -0.01 -0.02 -0.01 0.00 -0.09 0.05 0.07 0.03 -0.01 -0.00 0.02 -0.01 0.02 -0.06 0.01 -0.02 0.02 -0.08 0.04 -0.06 0.01 -0.04 0.06 0.08 0.03 -0.06 0.03 -0.01 0.05 0.16 -0.04 0.03 0.02 0.04 -0.19 0.12 0.04 0.14 -0.05 -0.01 0.12 -0.05 -0.07 -0.12 0.10 0.07 -0.01 -0.08 -0.03 0.09 -0.02 -0.06 0.05 -0.03 0.01 -0.02 0.01 -0.02 0.05 -0.12 -0.09 -0.14 0.12 -0.06 -0.05 -0.11 0.02 0.20 -0.14 0.16 0.02 0.03 -0.03 0.01 0.00 -0.01 -0.13 0.15 0.16 -0.18 0.23 -0.05 0.20 0.03 -0.22 -0.09 0.20 -0.04 0.15 -0.16 -0.06 -0.26 0.10 -0.08 -0.08 -0.01 0.00 -0.08 -0.02 -0.02 -0.19 -0.25 0.04 0.03 -0.10 0.01 0.08 0.11 0.06 0.02 -0.07 -0.00 -0.02 0.04 0.09 0.04 -0.08 -0.03 0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.03 0.02 0.02 -0.02 0.02 -0.02 -0.03 0.02 -0.01 -0.05 -0.01 0.01 0.05 -0.04 0.02 -0.02 -0.00 -0.03 -0.08 0.05 -0.01 0.03 -0.14 0.04 -0.19 0.10 -0.06 0.04 -0.02 0.04 -0.01 0.02 -0.06 0.02 -0.03 -0.02 0.04 -0.05 -0.03 -0.08 0.08 0.06 -0.00 -0.02 -0.01 0.03 0.03 -0.02 -0.14 0.06 -0.03 0.02 0.02 -0.01 0.04 0.03 0.01 0.28 -0.21 0.11 0.01 0.12 -0.03 0.06 -0.07 0.09 0.03 0.04 -0.03 0.02 -0.00 -0.02 0.03 0.01 -0.02 -0.01 0.03 -0.06 0.06 0.06 -0.21 -0.08 0.14 0.01 0.08 -0.00 0.05 0.55 -0.16 0.15 0.06 -0.05 0.01 0.06 -0.04 0.04 0.24 0.34 -0.05 0.03 -0.05 0.01 0.05 0.09 0.05 0.01 -0.06 0.01 -0.03 0.03 0.08 0.05 -0.11 -0.06 -0.01 0.01 0.02 -0.01 -0.00 0.00 -0.05 0.02 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.05 0.05 -0.02 0.01 -0.04 0.02 0.02 -0.00 0.01 0.01 0.03 -0.00 0.00 -0.02 0.01 -0.04 0.09 -0.03 -0.04 0.07 -0.05 -0.07 0.04 0.13 0.04 -0.03 0.00 0.02 -0.03 -0.05 0.07 -0.09 -0.08 0.02 -0.02 0.00 0.07 -0.03 0.01 -0.03 0.02 -0.01 0.00 0.01 -0.01 0.05 -0.05 -0.05 0.05 -0.03 0.02 -0.02 -0.00 -0.00 -0.03 0.05 -0.09 -0.02 -0.09 0.07 -0.01 -0.01 0.05 -0.12 0.01 0.01 -0.13 0.04 0.17 0.12 -0.14 0.10 0.11 -0.18 -0.02 0.08 -0.02 -0.10 0.09 -0.03 0.02 -0.01 -0.03 0.01 -0.01 -0.03 0.01 0.02 0.03 -0.00 -0.14 0.32 0.02 -0.12 -0.32 -0.30 -0.14 0.31 0.05 0.07 -0.20 -0.35 -0.16 0.23 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 -0.00 -0.00 0.01 -0.00 -0.02 -0.01 -0.03 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.01 0.02 -0.03 0.03 0.02 -0.00 -0.07 -0.02 0.01 -0.00 -0.00 0.01 0.02 -0.02 0.05 0.04 -0.00 0.01 -0.00 -0.03 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.05 0.06 0.07 0.00 0.04 0.04 -0.01 0.02 0.03 0.02 -0.03 0.05 -0.01 -0.07 -0.05 0.08 -0.07 -0.04 0.11 0.01 -0.03 0.00 0.04 -0.03 0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.15 0.46 0.06 -0.10 -0.29 -0.36 -0.25 0.37 0.15 -0.01 -0.25 -0.36 -0.10 0.01 -0.16 -0.00 0.00 -0.00 0.05 0.01 -0.00 0.15 -0.07 -0.09 -0.05 -0.01 0.05 -0.03 -0.03 -0.05 -0.01 -0.03 -0.00 -0.02 -0.19 0.05 0.00 0.01 0.01 0.18 0.12 -0.01 0.08 0.07 -0.01 -0.06 0.26 -0.08 -0.02 -0.04 -0.03 0.02 -0.03 -0.02 0.05 0.14 0.05 -0.04 0.15 0.11 0.01 0.00 0.01 0.25 -0.06 0.05 -0.17 -0.05 0.02 -0.08 0.08 -0.03 -0.10 -0.04 0.02 -0.21 -0.12 -0.02 0.06 0.01 0.01 -0.12 -0.14 0.02 -0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.05 0.09 0.10 -0.01 -0.09 -0.28 0.15 0.21 -0.01 0.03 0.01 -0.36 -0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.27 0.05 -0.09 -0.26 0.07 0.00 -0.03 0.01 -0.00 -0.01 0.01 -0.00 0.02 0.02 -0.01 -0.01 0.02 -0.02 0.01 0.03 0.01 -0.04 -0.03 0.00 -0.01 -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 0.11 0.20 0.04 -0.00 -0.00 0.00 -0.02 -0.11 -0.08 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.03 0.06 -0.05 -0.01 0.03 -0.02 -0.00 -0.02 0.05 -0.01 0.07 0.06 0.01 0.00 -0.00 -0.02 -0.02 0.01 -0.00 0.00 -0.00 0.01 -0.02 0.04 -0.03 0.04 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.10 -0.00 -0.09 -0.08 0.03 -0.07 -0.03 0.03 -0.05 -0.00 -0.24 -0.03 -0.11 0.12 -0.10 0.16 -0.21 -0.01 -0.01 0.13 0.09 -0.23 0.34 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 0.11 -0.12 -0.15 0.08 -0.02 -0.02 0.22 -0.10 -0.24 0.20 0.02 -0.08 -0.10 0.40 0.34 -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 -0.03 -0.06 -0.01 -0.00 -0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 -0.02 -0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.03 0.01 -0.03 -0.02 0.00 -0.00 -0.00 0.02 -0.03 0.05 -0.00 0.00 -0.00 0.02 -0.05 0.07 -0.03 0.09 -0.15 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.02 0.02 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.05 -0.01 0.03 -0.01 -0.02 0.06 -0.11 0.02 -0.02 -0.03 0.22 -0.52 0.75 -0.00 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 0.04 -0.02 0.01 0.01 -0.06 0.03 0.07 -0.06 -0.00 0.03 0.03 -0.11 -0.09 -0.01 0.02 0.02 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.10 0.01 0.15 -0.00 -0.01 0.00 0.02 -0.05 -0.06 0.01 0.01 0.00 0.01 0.02 -0.00 0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.16 -0.07 -0.02 0.01 -0.03 -0.02 -0.06 0.05 0.18 -0.12 -0.04 0.03 -0.00 0.00 0.02 -0.00 -0.02 -0.00 0.01 -0.00 0.01 0.00 -0.01 0.02 -0.04 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.10 -0.05 0.08 0.06 0.09 -0.01 0.06 -0.03 -0.08 -0.20 0.05 -0.48 -0.23 -0.05 0.23 -0.13 0.18 -0.32 0.28 -0.25 0.01 -0.00 0.06 -0.15 -0.02 0.00 -0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.01 0.00 -0.00 0.00 0.03 0.07 0.02 -0.03 0.08 0.07 -0.00 -0.07 0.00 -0.04 -0.01 0.03 0.11 -0.23 -0.18 -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 -0.03 0.03 0.05 0.00 0.00 -0.00 -0.00 -0.04 -0.03 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.04 0.05 0.02 0.02 -0.02 0.01 -0.03 0.06 -0.03 0.09 -0.13 0.03 0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.03 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.03 -0.04 0.03 0.01 0.03 0.00 0.01 -0.01 -0.02 -0.09 0.07 -0.11 -0.03 -0.01 0.03 0.20 -0.50 0.75 0.04 0.03 -0.03 0.07 -0.12 0.19 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 0.02 -0.01 -0.02 -0.02 0.00 0.02 0.03 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 0.01 -0.01 -0.01 0.02 -0.04 -0.03 -0.01 0.00 -0.01 -0.05 -0.02 -0.00 -0.09 0.05 0.06 -0.06 -0.02 0.05 -0.04 -0.06 -0.06 0.01 0.01 0.00 -0.03 -0.09 0.02 -0.00 -0.02 -0.00 -0.02 -0.05 -0.01 0.10 0.14 -0.02 0.03 0.13 -0.03 -0.09 0.05 0.10 0.09 -0.12 -0.15 -0.19 -0.11 -0.02 -0.18 -0.08 -0.02 0.04 0.03 0.07 0.14 -0.01 0.02 0.34 0.23 0.06 0.04 0.03 -0.00 0.05 -0.09 -0.08 0.11 0.06 0.00 0.08 0.10 -0.00 -0.02 -0.08 0.02 -0.02 0.00 -0.02 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.19 -0.04 0.10 0.33 -0.09 -0.31 -0.06 -0.13 0.01 -0.05 0.12 0.05 -0.32 0.05 0.16 -0.06 0.07 -0.02 -0.05 -0.03 0.01 -0.05 -0.04 -0.01 -0.10 -0.15 0.02 0.03 -0.01 -0.03 0.02 -0.01 -0.02 0.02 0.00 -0.03 0.03 0.01 -0.01 -0.02 0.06 0.06 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.12 0.07 -0.21 -0.06 -0.19 -0.19 -0.00 -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 -0.05 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 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 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.11 0.19 0.63 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 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 -0.01 -0.11 0.18 0.60 -0.00 0.06 -0.01 -0.00 0.02 -0.01 -0.03 -0.03 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 0.01 0.00 -0.01 0.00 0.01 0.01 0.03 0.07 0.03 0.00 0.01 -0.00 -0.01 -0.07 -0.03 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.02 0.01 -0.04 -0.07 -0.12 0.04 0.02 -0.00 -0.01 0.05 0.01 0.02 0.10 0.10 -0.03 -0.01 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.00 0.01 -0.00 -0.06 -0.01 -0.03 -0.11 0.04 0.14 0.09 -0.06 -0.12 -0.08 0.17 0.42 0.23 0.07 -0.28 0.06 0.09 -0.11 0.05 0.28 -0.15 -0.06 0.02 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.02 -0.00 -0.15 0.11 0.16 -0.18 0.07 0.23 -0.00 -0.14 0.00 -0.06 -0.09 -0.04 0.13 -0.33 -0.27 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.02 0.01 0.02 0.02 -0.05 -0.04 0.06 0.01 0.01 -0.00 0.00 -0.04 -0.00 0.02 0.02 0.01 -0.02 -0.03 0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.02 -0.15 -0.06 -0.07 0.04 0.00 -0.01 0.06 0.03 0.01 0.16 0.00 0.08 -0.02 -0.00 -0.00 0.01 0.02 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.04 -0.04 0.01 -0.02 0.01 -0.01 -0.08 0.02 -0.04 0.12 0.00 -0.12 -0.08 0.03 0.08 -0.16 0.26 0.35 0.17 0.13 -0.41 0.11 0.04 -0.02 0.07 0.14 0.03 -0.06 0.00 0.02 -0.01 -0.04 0.01 0.01 -0.08 0.01 0.01 -0.07 0.04 0.07 0.10 -0.01 0.19 -0.05 -0.16 0.14 -0.04 -0.19 0.06 0.08 -0.08 0.12 0.07 0.01 -0.11 0.32 0.28 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.03 -0.02 0.04 -0.01 -0.03 -0.02 -0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.03 0.01 -0.02 0.00 -0.00 -0.12 0.01 -0.02 0.01 -0.01 -0.02 -0.04 -0.01 0.01 0.00 0.00 -0.02 0.03 0.02 0.02 0.03 0.01 0.00 0.05 0.02 0.00 -0.04 -0.03 -0.01 -0.02 -0.05 0.00 -0.00 0.01 0.01 0.00 0.01 0.01 0.09 0.09 -0.02 0.15 -0.02 0.04 -0.02 0.00 -0.01 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.05 0.06 0.08 0.01 0.04 -0.06 0.05 0.05 -0.04 0.02 0.04 -0.01 0.08 0.02 -0.02 0.08 0.09 -0.02 -0.02 0.53 -0.08 -0.06 0.41 -0.22 -0.35 -0.49 0.06 0.03 -0.01 -0.02 0.02 -0.00 -0.02 0.01 0.01 -0.02 0.02 0.01 0.00 -0.01 0.04 0.04 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.01 0.01 0.11 0.01 -0.11 -0.00 0.01 -0.00 0.03 0.07 0.04 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.00 -0.00 0.01 -0.05 0.06 -0.14 0.10 -0.24 0.03 0.00 -0.00 0.01 0.03 -0.03 0.04 -0.18 0.29 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.02 0.00 0.02 0.00 0.00 -0.00 0.07 -0.04 -0.12 -0.03 0.09 0.05 -0.01 -0.04 -0.09 0.13 -0.11 -0.08 0.06 -0.24 0.07 -0.08 0.14 -0.08 -0.34 0.52 -0.02 -0.02 0.03 -0.00 -0.01 0.00 0.00 0.06 -0.01 -0.01 0.04 -0.02 -0.03 -0.05 0.00 -0.17 -0.00 0.14 -0.07 0.02 0.12 -0.07 -0.03 0.09 -0.10 -0.06 -0.01 0.06 -0.21 -0.19 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 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 0.03 0.14 0.00 0.00 -0.00 0.00 0.01 0.00 0.02 0.03 -0.00 0.02 -0.04 -0.15 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.03 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.02 0.03 -0.01 -0.39 -0.44 0.25 0.34 0.53 0.10 -0.06 0.09 0.35 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -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 -0.07 -0.05 0.09 -0.04 -0.08 -0.07 0.01 -0.00 -0.00 0.01 -0.03 0.01 0.00 -0.00 0.00 -0.10 -0.05 0.01 0.05 0.09 -0.01 0.08 0.03 0.01 0.05 -0.02 -0.03 -0.06 0.01 0.00 -0.06 -0.06 -0.01 0.09 0.05 0.01 0.02 -0.01 0.03 -0.12 -0.03 -0.01 -0.12 -0.09 -0.02 0.08 -0.03 -0.01 0.01 0.00 -0.00 0.04 0.06 0.03 0.19 0.21 -0.03 -0.10 0.03 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.08 0.08 0.07 -0.06 0.07 -0.05 0.32 0.05 -0.06 0.00 0.01 0.03 0.37 0.06 -0.06 0.15 0.20 -0.04 0.15 -0.19 -0.04 -0.04 -0.39 0.12 0.26 0.32 -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 -0.01 -0.01 -0.00 0.02 -0.01 -0.01 -0.03 -0.05 0.07 -0.01 -0.08 -0.04 -0.00 0.00 0.00 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.23 -0.06 -0.08 -0.14 0.03 -0.01 -0.17 0.04 -0.02 0.01 0.02 0.00 -0.01 -0.01 0.15 0.11 0.08 -0.04 -0.09 -0.07 0.00 0.00 -0.00 -0.04 -0.01 -0.00 0.13 0.10 0.03 -0.04 -0.07 0.01 -0.03 0.04 0.03 -0.08 -0.10 -0.05 0.10 0.24 -0.05 -0.01 0.08 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.03 0.00 0.04 -0.01 -0.02 -0.32 -0.13 0.09 0.00 0.00 -0.00 -0.51 -0.11 0.08 0.25 0.29 -0.04 0.09 -0.00 -0.03 0.05 -0.02 0.04 0.19 0.26 -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 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.08 -0.03 -0.00 -0.00 0.00 0.00 0.03 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 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 -0.02 -0.00 0.21 0.07 -0.05 -0.19 -0.02 0.05 -0.04 -0.01 -0.04 0.02 0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.02 0.02 -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 -0.04 0.14 0.15 0.05 0.26 0.09 0.26 -0.05 -0.40 0.38 -0.22 -0.40 -0.16 0.33 0.23 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.03 -0.03 -0.02 0.04 0.00 0.01 0.00 -0.00 0.05 -0.18 0.06 -0.00 -0.01 -0.00 -0.10 0.28 -0.09 0.02 0.34 -0.09 0.04 -0.25 0.07 0.01 0.02 0.01 -0.02 -0.01 -0.01 -0.01 0.02 0.09 0.03 -0.05 -0.06 0.02 -0.00 0.02 -0.15 -0.05 -0.01 -0.02 0.02 0.02 0.02 0.15 -0.04 -0.03 0.03 0.02 -0.01 -0.04 -0.03 0.12 -0.18 0.07 0.06 -0.12 0.04 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.08 -0.07 0.04 -0.08 0.08 -0.05 0.24 -0.11 -0.05 -0.01 0.11 -0.06 0.11 -0.05 -0.05 -0.12 -0.25 0.05 -0.10 0.13 0.03 -0.09 0.08 -0.12 -0.26 -0.42 0.07 -0.01 -0.02 0.00 0.02 0.01 -0.01 -0.01 0.02 0.02 -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 -0.05 0.01 -0.02 0.00 -0.00 0.00 -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 -0.01 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -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 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.00 -0.05 0.12 -0.03 0.12 -0.08 0.02 -0.08 -0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.00 0.00 -0.06 -0.09 0.12 -0.03 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.17 0.44 -0.13 -0.43 -0.33 0.06 0.18 -0.35 -0.19 0.03 0.25 0.25 0.15 -0.06 0.20 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.03 0.02 0.02 0.01 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 0.01 -0.00 -0.00 -0.00 -0.04 0.21 -0.06 0.03 -0.14 0.04 -0.00 -0.07 0.02 -0.07 0.07 0.07 0.04 -0.03 -0.04 -0.11 -0.09 0.00 -0.01 0.04 0.02 0.01 -0.00 0.01 0.21 0.03 0.02 -0.12 -0.03 0.01 -0.05 -0.01 -0.01 0.02 -0.06 -0.06 0.06 0.00 -0.02 -0.11 0.05 -0.03 -0.00 0.02 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.17 -0.13 -0.01 -0.02 0.02 -0.04 0.54 0.01 -0.10 -0.04 0.13 -0.07 0.60 -0.01 -0.16 -0.04 0.07 -0.02 0.02 0.02 -0.02 0.01 0.02 0.01 0.06 0.07 -0.01 0.03 0.06 -0.02 -0.05 -0.05 -0.00 0.02 -0.05 -0.02 0.00 0.03 0.04 0.02 -0.01 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.03 -0.01 0.02 -0.01 0.00 -0.02 -0.00 0.01 -0.08 0.02 -0.00 0.01 -0.00 -0.00 0.04 -0.01 -0.00 0.09 0.08 0.01 -0.01 -0.03 0.02 0.03 0.00 -0.05 -0.08 -0.04 0.06 -0.01 0.05 -0.02 -0.01 -0.00 -0.01 0.02 0.02 0.01 -0.01 0.00 -0.06 0.08 0.07 -0.02 -0.07 -0.04 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.06 0.02 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.40 -0.32 0.05 -0.31 0.26 -0.09 -0.06 -0.09 -0.03 -0.02 0.43 -0.27 0.42 -0.08 -0.17 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 0.03 0.05 -0.03 -0.01 -0.04 -0.03 0.02 -0.05 -0.01 -0.01 0.04 0.04 0.02 -0.01 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.03 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.08 -0.04 -0.16 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.05 -0.04 -0.05 -0.00 0.03 0.03 -0.01 -0.03 -0.01 -0.00 0.03 0.02 0.00 -0.01 0.03 0.01 0.00 0.00 0.01 -0.04 -0.03 -0.00 0.00 -0.00 0.06 -0.04 -0.05 0.00 0.04 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.17 0.01 0.23 0.00 -0.02 0.05 -0.04 0.01 -0.02 -0.11 0.09 -0.04 -0.14 0.11 0.03 -0.17 0.04 0.08 0.42 0.25 -0.49 -0.34 0.04 0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.11 0.16 -0.12 0.10 -0.07 -0.16 0.07 -0.13 -0.08 0.01 0.07 0.07 0.03 0.01 0.09 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.02 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.05 -0.00 0.01 -0.00 0.01 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.09 0.01 0.02 0.03 -0.03 -0.03 0.00 0.05 0.02 0.04 -0.02 -0.02 -0.05 0.01 -0.04 -0.01 -0.00 -0.00 0.02 0.07 0.04 0.00 -0.00 0.00 -0.09 0.03 0.05 0.01 -0.03 -0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 0.10 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.30 0.26 -0.05 0.45 -0.33 -0.00 0.37 -0.02 -0.14 0.29 -0.31 0.00 0.32 -0.04 -0.11 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.04 -0.03 0.05 -0.01 -0.06 0.02 -0.03 -0.02 0.01 0.01 0.01 0.00 0.01 0.02 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.11 -0.06 -0.07 0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.22 0.04 -0.05 0.21 -0.02 0.04 -0.03 0.02 -0.01 0.27 -0.13 -0.16 -0.11 0.05 0.08 -0.19 0.02 0.07 0.05 -0.13 -0.10 0.00 0.01 0.01 0.20 0.01 0.03 0.18 0.04 -0.03 0.01 -0.08 0.02 -0.25 0.13 0.16 -0.05 0.11 0.09 -0.13 0.01 -0.03 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.24 0.17 0.06 -0.25 0.21 0.03 -0.02 -0.15 -0.09 -0.00 -0.03 0.05 0.06 0.13 0.07 -0.39 -0.05 -0.05 0.06 0.02 -0.04 0.05 0.04 0.04 0.08 0.11 -0.02 -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 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.02 0.00 0.00 -0.01 0.01 -0.00 -0.05 0.01 0.02 0.01 0.01 -0.00 -0.02 0.04 0.02 -0.02 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 -0.08 -0.05 0.00 -0.02 0.00 0.05 0.09 0.04 -0.01 -0.02 -0.01 -0.01 -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 0.09 -0.08 -0.04 -0.01 0.00 0.01 0.73 -0.03 -0.22 -0.07 0.10 -0.04 -0.58 -0.01 0.15 -0.04 -0.01 -0.01 0.01 0.00 -0.01 0.01 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 0.01 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 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.03 0.01 0.00 -0.02 0.00 -0.00 0.02 0.00 0.02 -0.06 0.01 -0.03 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.04 0.05 0.01 -0.01 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.01 0.02 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.02 0.00 -0.04 0.00 0.00 -0.01 0.01 -0.01 0.01 0.38 -0.28 0.16 0.08 -0.08 -0.03 -0.03 -0.01 0.03 0.73 -0.36 -0.17 -0.03 -0.00 0.01 -0.09 -0.02 -0.01 0.02 0.01 -0.02 0.02 0.02 0.01 0.03 0.03 -0.00 0.03 -0.02 -0.03 -0.09 0.01 0.09 -0.02 0.04 0.01 0.00 -0.02 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.02 -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 0.01 -0.00 -0.02 0.04 -0.01 0.23 0.08 0.02 -0.14 0.01 -0.03 -0.06 0.05 0.03 0.04 -0.03 -0.01 0.09 0.02 -0.01 0.01 0.02 0.01 0.01 -0.01 -0.01 -0.08 -0.04 -0.00 -0.05 0.02 0.03 0.04 -0.24 0.07 0.07 -0.02 -0.03 0.01 -0.05 -0.04 -0.04 -0.01 -0.00 -0.00 0.06 -0.02 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.15 0.12 -0.05 0.08 -0.04 -0.01 -0.20 0.03 0.07 -0.25 0.08 0.09 0.01 -0.06 -0.04 -0.62 -0.15 -0.07 0.16 0.11 -0.12 0.13 0.17 0.09 0.19 0.24 -0.03 -0.03 0.01 0.03 0.06 -0.00 -0.06 0.01 -0.03 -0.01 -0.00 0.02 0.02 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 -0.01 0.01 -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 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 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 0.00 -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 -0.02 0.05 -0.03 0.05 -0.07 0.06 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.00 -0.05 0.07 -0.03 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 0.43 -0.05 -0.43 -0.49 0.03 0.50 -0.08 0.20 0.09 0.02 -0.15 -0.14 -0.08 0.05 -0.06 -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 -0.01 -0.02 0.00 -0.01 0.00 0.01 0.02 -0.00 -0.01 0.03 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.01 0.11 0.20 0.07 0.03 -0.11 -0.01 0.06 -0.16 -0.10 -0.17 -0.01 0.04 0.01 0.07 -0.04 0.00 0.00 -0.00 0.06 -0.13 -0.10 0.01 0.01 -0.00 0.08 0.13 0.06 -0.17 -0.00 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.06 -0.01 0.00 0.01 0.00 0.00 0.00 -0.37 0.30 0.02 -0.06 0.20 -0.24 -0.05 -0.01 0.01 0.01 -0.46 0.42 0.16 0.00 -0.06 0.03 0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.02 0.00 -0.01 -0.01 0.00 0.08 0.00 -0.08 0.03 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 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 0.01 -0.00 -0.04 -0.04 -0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.02 0.05 -0.09 0.00 -0.04 0.09 0.06 0.05 -0.04 -0.03 -0.00 0.07 -0.01 0.02 -0.00 0.00 -0.09 0.05 0.05 -0.01 0.02 -0.01 0.05 -0.02 -0.03 0.07 -0.05 -0.05 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.12 0.04 -0.04 -0.50 0.52 -0.24 -0.03 -0.03 -0.04 0.19 -0.41 0.29 -0.17 -0.06 0.01 0.03 0.02 0.01 -0.02 -0.02 0.02 -0.02 -0.03 -0.02 -0.03 -0.03 0.00 0.03 -0.00 -0.03 0.03 0.00 -0.03 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 -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 0.01 -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 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.09 0.00 0.00 0.00 -0.00 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 -0.16 0.26 0.95 -0.00 -0.01 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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 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 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 -0.08 0.04 0.00 -0.00 0.01 0.01 0.01 0.00 -0.01 0.07 0.05 -0.10 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.04 0.00 0.09 -0.03 0.01 0.04 0.01 0.02 0.01 0.43 -0.34 0.15 0.18 -0.15 0.03 -0.03 -0.00 0.02 -0.36 -0.21 0.45 -0.04 0.00 0.01 0.03 0.01 -0.01 -0.02 -0.01 0.02 -0.02 -0.02 -0.01 -0.02 -0.02 0.00 0.25 -0.00 -0.24 0.14 -0.00 -0.15 0.04 -0.06 -0.00 -0.02 -0.05 -0.08 0.01 -0.08 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.07 -0.03 -0.00 0.23 -0.05 0.05 -0.01 -0.01 0.00 0.03 0.05 0.02 -0.01 0.01 -0.01 0.03 0.02 0.01 0.01 -0.02 -0.02 -0.01 -0.03 0.01 -0.08 -0.05 -0.00 -0.05 0.01 0.02 -0.05 0.15 -0.05 0.07 0.03 0.00 -0.01 -0.04 -0.03 -0.12 0.04 -0.03 0.06 0.01 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.09 0.11 0.04 0.22 -0.22 0.06 -0.16 -0.02 0.04 -0.00 0.12 -0.13 -0.07 -0.05 -0.02 0.41 0.15 -0.03 -0.27 -0.18 0.25 -0.21 -0.28 -0.20 -0.25 -0.29 0.02 -0.05 0.00 0.05 -0.03 0.00 0.04 -0.01 0.01 0.00 0.00 0.01 0.02 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.03 -0.01 -0.00 0.00 -0.00 0.21 0.07 0.02 0.14 -0.02 0.03 -0.08 -0.02 -0.01 -0.12 -0.10 -0.04 0.06 -0.02 0.02 -0.01 -0.05 -0.03 -0.02 0.06 0.05 0.01 0.04 -0.00 -0.19 -0.05 -0.02 0.13 -0.02 -0.05 -0.03 0.04 -0.01 -0.16 -0.07 0.00 -0.00 0.10 0.07 -0.06 0.02 -0.02 0.02 -0.01 0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.01 0.00 0.10 -0.17 -0.14 -0.45 0.45 -0.12 0.32 0.06 -0.05 0.06 -0.14 0.13 0.18 0.12 0.03 0.23 0.09 0.01 -0.07 0.04 0.04 -0.06 0.01 -0.07 -0.01 -0.04 0.01 0.05 -0.01 -0.05 0.03 -0.00 -0.04 0.02 -0.02 -0.01 0.00 -0.01 -0.03 0.01 -0.03 -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 0.02 0.01 -0.02 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 -0.01 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.03 -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 -0.04 -0.01 0.06 0.04 -0.02 -0.05 0.02 -0.08 -0.07 0.11 -0.10 0.03 0.02 0.00 -0.02 0.01 0.00 0.00 -0.10 -0.08 0.15 -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 0.00 0.00 -0.32 0.09 0.27 -0.18 0.06 0.29 -0.30 0.23 0.16 -0.09 0.15 0.40 -0.05 0.43 0.27 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 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.03 0.01 0.00 -0.01 0.00 -0.00 -0.02 0.01 0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 -0.02 0.01 0.01 -0.01 0.05 -0.02 0.02 0.01 -0.00 -0.00 -0.01 -0.01 -0.05 -0.00 -0.01 -0.06 -0.13 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.03 0.03 0.05 -0.05 0.01 -0.02 -0.02 -0.01 -0.00 0.01 -0.01 -0.02 -0.02 -0.01 0.38 0.10 0.04 0.16 0.44 -0.31 0.12 0.50 0.10 0.36 0.29 0.03 -0.01 0.00 0.00 -0.00 0.00 0.01 0.01 -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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.02 0.02 -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 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.05 -0.06 0.05 0.09 0.07 -0.04 -0.09 -0.06 0.05 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.06 0.04 -0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 0.00 0.40 -0.05 -0.34 0.26 -0.03 -0.35 -0.29 0.01 0.27 -0.26 0.01 0.26 0.01 0.37 0.20 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.05 -0.02 -0.05 -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 0.02 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.02 -0.00 -0.03 0.05 -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 0.48 0.11 0.05 0.48 -0.32 -0.14 0.32 0.03 0.31 -0.29 -0.29 -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 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -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 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 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 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 0.10 0.03 0.03 -0.10 0.38 -0.12 0.23 -0.47 0.25 -0.18 0.11 0.66 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -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 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.01 -0.00 -0.00 -0.00 0.33 0.05 0.02 -0.01 -0.03 0.01 -0.08 -0.00 -0.01 0.29 0.01 -0.07 -0.07 0.02 0.00 -0.28 0.06 0.10 -0.14 -0.11 -0.04 -0.00 -0.00 -0.01 -0.13 -0.01 -0.02 -0.08 0.09 0.08 -0.00 -0.04 0.00 0.15 -0.01 -0.05 -0.04 -0.05 -0.02 0.04 0.01 0.00 0.01 0.04 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.10 0.19 0.22 0.08 -0.21 0.14 0.32 -0.15 -0.19 -0.01 0.01 -0.01 0.17 -0.07 -0.10 -0.24 -0.06 -0.03 0.04 -0.03 -0.00 0.12 -0.23 0.12 -0.19 -0.08 0.17 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.03 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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.04 -0.01 0.00 0.04 0.03 -0.34 -0.06 0.35 0.41 0.03 -0.31 0.45 -0.24 0.47 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.04 0.10 -0.03 -0.01 0.01 -0.01 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.03 0.00 0.01 -0.00 0.01 0.01 0.03 -0.15 0.04 0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.07 -0.04 -0.00 0.04 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.01 0.01 0.04 -0.01 -0.02 -0.00 -0.00 0.00 0.03 -0.00 -0.01 0.62 0.12 0.08 -0.40 0.03 0.24 -0.32 -0.12 -0.32 0.22 0.22 -0.03 -0.00 0.01 -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 0.01 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 -0.01 0.04 0.03 -0.02 -0.04 -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 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.11 -0.36 0.05 -0.18 -0.21 -0.26 -0.05 0.52 -0.20 0.40 0.31 0.27 0.02 -0.22 -0.13 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -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 0.04 -0.01 -0.08 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.02 0.00 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.12 0.36 0.58 -0.47 -0.28 0.46 -0.01 0.00 0.00 -0.01 -0.03 0.04 -0.04 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 0.03 -0.01 0.02 0.02 0.02 -0.00 0.02 -0.01 0.02 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 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -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 0.01 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 0.01 -0.02 -0.03 -0.07 0.00 -0.01 -0.02 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 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 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.55 -0.27 0.45 0.31 0.24 -0.03 0.32 -0.12 0.23 0.19 0.17 0.01 -0.15 -0.09 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.12 0.05 0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.16 0.11 -0.00 -0.03 -0.01 -0.15 -0.10 -0.03 0.12 -0.03 -0.05 -0.00 -0.01 0.00 -0.03 0.01 -0.01 -0.09 -0.11 -0.05 0.01 -0.02 0.01 -0.16 0.07 0.10 0.24 0.03 -0.05 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 -0.09 0.01 -0.07 0.24 -0.06 -0.11 -0.55 -0.02 0.13 0.00 0.01 -0.01 -0.56 0.04 0.19 0.00 0.00 0.00 -0.03 -0.02 0.03 -0.02 -0.02 -0.02 0.01 0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -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 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.01 0.03 -0.01 0.09 0.03 0.00 0.05 0.28 0.16 -0.00 -0.03 -0.02 0.00 0.38 0.25 0.04 -0.14 -0.10 -0.00 -0.01 0.00 0.01 -0.09 0.03 0.11 -0.30 -0.23 -0.15 -0.06 -0.01 -0.10 -0.36 -0.22 -0.08 0.17 0.13 0.01 -0.01 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 -0.08 0.08 0.03 0.18 -0.11 -0.05 -0.03 -0.15 -0.09 -0.00 0.01 -0.01 0.24 0.19 0.06 0.01 -0.01 0.01 0.07 0.02 -0.03 0.06 0.03 0.04 -0.08 -0.07 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 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 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.06 0.02 -0.00 -0.00 -0.00 0.05 -0.01 0.00 -0.02 -0.04 0.01 -0.15 -0.03 -0.02 -0.23 -0.01 0.05 0.03 -0.00 -0.01 -0.25 0.03 0.08 0.36 -0.02 -0.11 0.01 -0.00 0.00 0.00 0.11 -0.04 0.14 -0.07 -0.08 0.22 0.08 0.02 0.24 0.10 -0.00 -0.31 -0.02 0.07 -0.01 0.01 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.03 -0.00 -0.08 0.02 0.02 -0.51 0.01 0.12 -0.01 0.01 0.00 0.29 -0.02 -0.10 -0.02 0.02 -0.01 -0.10 -0.04 0.05 -0.09 -0.06 -0.05 0.11 0.10 -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 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.06 -0.03 -0.00 -0.05 -0.07 0.01 -0.34 -0.09 -0.03 0.12 0.06 0.01 -0.01 -0.00 0.00 0.14 0.11 0.02 -0.17 -0.03 0.03 -0.00 0.00 -0.00 0.04 0.05 -0.01 -0.04 -0.03 -0.01 0.54 0.22 0.03 -0.13 -0.14 -0.06 0.12 0.04 -0.01 -0.01 0.03 -0.01 -0.08 -0.08 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.01 0.07 -0.03 -0.02 0.26 -0.04 -0.10 0.00 -0.00 -0.00 -0.07 0.05 0.06 -0.09 0.02 -0.02 -0.23 -0.08 0.10 -0.20 -0.13 -0.11 0.25 0.21 -0.02 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 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.07 -0.41 0.14 -0.01 -0.02 -0.01 0.01 -0.11 0.03 0.08 -0.08 0.04 0.07 0.01 0.01 0.04 0.02 0.01 -0.00 -0.00 0.00 0.07 0.08 0.01 -0.07 -0.02 0.01 -0.00 -0.00 0.00 -0.16 0.75 -0.25 -0.01 -0.01 -0.00 -0.11 -0.07 0.00 -0.06 -0.05 -0.02 0.04 0.01 -0.00 -0.08 0.02 -0.02 0.02 0.02 -0.00 0.01 0.04 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.02 0.00 0.01 -0.01 -0.01 0.12 -0.02 -0.05 -0.00 -0.01 0.01 -0.03 0.02 0.02 0.13 0.09 0.00 0.05 0.04 -0.03 0.04 0.06 0.02 -0.02 -0.02 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 -0.01 -0.04 -0.02 -0.00 0.02 -0.01 -0.14 -0.44 -0.17 -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 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.05 0.01 0.01 -0.04 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.25 0.70 0.23 0.03 0.02 -0.02 -0.01 -0.01 0.00 -0.08 0.03 -0.06 0.00 0.04 -0.02 -0.00 0.00 0.00 -0.10 -0.16 0.15 -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 -0.05 0.14 -0.17 -0.02 0.05 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.02 0.07 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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 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 -0.04 -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 0.00 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 0.44 0.16 0.40 -0.19 0.43 -0.26 -0.43 -0.25 0.28 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 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 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.28 0.20 0.53 0.43 -0.07 -0.46 -0.30 0.30 -0.12 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.01 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 0.40 0.15 0.40 -0.32 0.64 -0.35 -0.03 -0.01 -0.03 0.04 -0.08 0.05 -0.08 -0.05 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 -0.00 -0.00 -0.00 -0.00 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 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.44 0.47 -0.32 -0.27 -0.43 -0.47 0.00 0.01 0.00 0.02 0.03 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 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 0.02 -0.08 -0.01 -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 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.19 -0.08 -0.19 -0.10 0.21 -0.11 0.51 0.20 0.47 0.11 -0.30 0.17 0.33 0.20 -0.24 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 -0.02 -0.02 -0.07 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 0.02 0.01 0.03 -0.03 0.00 0.03 0.00 -0.00 -0.00 0.20 0.08 0.19 0.01 -0.02 0.01 0.02 -0.00 0.04 -0.25 0.54 -0.31 0.51 0.28 -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 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 -0.09 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.33 0.22 0.58 -0.49 0.07 0.50 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 0.02 -0.03 -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 -0.05 -0.07 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.40 0.42 -0.30 0.25 0.41 0.46 -0.00 -0.01 -0.01 -0.17 -0.21 -0.24 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.02 -0.06 -0.03 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 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.48 0.20 0.48 0.21 -0.44 0.23 0.21 0.09 0.20 0.12 -0.27 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 0.00 0.00 0.00 0.00 0.00 -0.00 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 -0.04 -0.05 -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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.13 0.14 -0.10 0.11 0.17 0.20 -0.00 -0.01 -0.00 0.43 0.54 0.62 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.08 -0.05 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 0.02 -0.00 -0.13 -0.10 -0.25 -0.20 0.03 0.23 -0.61 0.61 -0.26 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.08 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.19 0.94 -0.29 0.00 0.00 0.01 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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 0.17 0.84 0.51 0.00 0.00 0.00 0.01 0.03 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 -0.00 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 0.00 0.00 -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 -0.02 -0.00 -0.00 -0.00 0.15 0.83 0.52 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 17 9 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 38 39 40 17 17 9 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 18.99840 18.99840 18.99840 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 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 411.03643 0.99998 0.00597 9.2E-4 -0.00593 0.99939 -0.0343 -0.00112 0.0343 0.99941 asymmetric 1 0.01444 0.00459 0.00406 0.30084 0.09569 0.08454 747390.9 22.77 36.04 46.91 47.31 58.94 74.52 95.56 113.49 132.34 141.37 152.04 180.07 188.79 220.94 244.28 252.96 263.07 282.96 307.37 337.55 358.91 372.90 397.23 417.84 439.20 444.58 492.79 512.72 534.52 555.04 593.80 634.48 685.16 694.46 715.20 766.09 808.76 837.12 894.20 942.24 966.44 983.89 1001.12 1025.26 1041.47 1068.75 1083.21 1127.21 1168.14 1184.23 1194.15 1216.93 1255.88 1261.94 1302.56 1329.54 1400.00 1435.49 1454.34 1463.05 1474.40 1494.21 1525.69 1532.33 1572.57 1628.73 1671.61 1683.02 1688.17 1701.59 1719.20 1744.01 1795.11 1834.24 1850.71 1857.28 1879.22 1907.45 1947.05 1961.50 1970.56 1979.70 1996.56 2012.40 2036.44 2047.44 2081.67 2087.68 2094.50 2111.05 2119.87 2128.32 2145.84 2158.21 2189.48 2328.43 2364.18 2374.35 2462.94 2473.56 4372.48 4388.91 4419.22 4426.81 4466.70 4477.35 4477.49 4496.65 4507.53 4526.19 4529.50 4564.99 4604.92 4630.80 0.284666 0.310055 0.310999 0.225522 -2190.098968 -2190.073579 -2190.072635 -2190.158112 194.562 91.033 179.901 0.000 0.000 0.000 0.889 2.981 43.931 0.889 2.981 36.133 192.785 85.072 99.836 1 0.593 1.986 7.099 2 0.593 1.985 6.187 3 0.594 1.983 5.664 4 0.594 1.983 5.647 5 0.594 1.981 5.212 6 0.596 1.977 4.748 7 0.598 1.970 4.257 8 0.600 1.963 3.919 9 0.602 1.955 3.618 10 0.604 1.950 3.489 11 0.605 1.945 3.347 12 0.610 1.928 3.019 13 0.612 1.922 2.928 14 0.619 1.899 2.628 15 0.625 1.880 2.438 16 0.628 1.872 2.372 17 0.630 1.863 2.299 18 0.636 1.845 2.164 19 0.644 1.820 2.012 20 0.654 1.788 1.843 21 0.662 1.764 1.734 22 0.668 1.747 1.667 23 0.678 1.718 1.558 24 0.686 1.692 1.472 25 0.696 1.664 1.388 26 0.698 1.657 1.368 27 0.722 1.590 1.200 28 0.732 1.562 1.138 29 0.743 1.531 1.074 30 0.754 1.501 1.016 31 0.776 1.443 0.917 32 0.801 1.381 0.824 33 0.833 1.303 0.720 34 0.839 1.288 0.703 35 0.853 1.256 0.665 36 0.887 1.178 0.582 37 0.918 1.113 0.520 38 0.939 1.071 0.482 0.160046e+28 27.204246 62.640091 0.277739e+12 11.443637 26.349949 0.100000e+01 0.000000 0.000000 0.327548e+09 8.515274 19.607144 0.175928e+08 7.245334 16.682999 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5600 -0.9038 2.7927 3.8948 -177.3997 -178.1772 -158.3847 26.0128 3.7792 -5.2763 -6.0792 -6.8567 12.9359 26.0128 3.7792 -5.2763 -128.1812 6.4977 19.3609 -58.4558 19.5876 29.0874 -5.3148 -15.2244 37.9185 -12.2627 -11337.5219 -3074.0301 -1351.0174 134.8511 154.2375 280.6744 19.0184 30.3431 -10.4810 -2395.6766 -2080.8556 -707.9878 -97.6382 43.8415 2.5866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2190.383634 6.735E-10 1.02E-5 0.2846662 0.3100548 -2190.0735792 -2190.072635 -2190.1581116 -4.3190775,-3.8001925,8.1192699,18.7081627,-5.687207,5.9093822 C01 [X(C15H14Cl2F3N3O3)] 1.0211619 0.5176421 1.0184804 -0.6893342 0.2418674 -0.2704884 0.2766198 -0.3379674 0.1056511 -0.2992565 0.1150982 -0.3827329 -0.9677863 -0.390174 0.1067356 -0.3805556 -0.3022445 0.0726149 0.1172348 0.0772554 -0.11405 -1.1131437 0.3619695 -0.648233 0.3446798 -0.4241292 0.3604917 -0.6680201 0.4069469 -0.7596065 -0.9897651 -0.1359476 -0.2968266 -0.3017199 -0.442936 -0.2157429 -0.4640086 -0.1224801 -0.8049885 -0.7134896 -0.1170109 0.2269289 -0.2665686 -0.5437191 0.4027834 0.3862813 0.2552118 -0.9692908 -1.0318336 -0.1229666 -0.872646 -0.1711254 -0.742218 0.0669085 -0.7120095 0.2170928 -1.8823023 -0.8380496 0.2536834 0.0605519 0.5402858 -2.3214968 -0.3227461 0.1371177 -0.3159042 -0.6095275 -0.6257308 -0.4306177 0.113723 -0.0873161 -1.4059101 0.6278316 -0.1582931 0.3443796 -1.0992778 -1.2254476 0.4999274 0.182514 -0.3836519 -0.7479847 0.0360563 0.2381113 -0.1253548 -0.2108312 -1.8011191 -0.5518961 0.1694524 0.3634024 -1.2425772 -0.1866288 0.2410958 -0.0439042 -0.3905278 -0.9670607 -0.0550263 0.1052209 0.6901572 0.0328389 -0.0761158 0.0008558 -0.0100613 -0.3015316 -0.1612147 -0.312056 0.1944386 -0.2197517 -0.1276183 0.0080267 0.205386 0.0031501 -0.0830682 -0.0365991 -0.088362 -0.0859685 0.0036384 0.1345746 0.009751 -0.0378471 -0.0055998 0.1492725 1.0637078 0.2656156 -0.0463562 0.6279886 0.0561207 -0.0489532 -0.2588452 -0.0643502 0.0878769 -0.0380935 0.1371177 -0.0299524 0.0477325 -0.0483344 -0.0389192 0.1301496 0.0330587 -0.1065226 0.8409866 -0.3555987 0.3284118 -0.4993884 0.1340139 -0.2579655 0.3241041 -0.2137644 0.2787452 1.8433039 -0.2055155 -0.239968 -0.6844069 2.9975592 0.4581117 -0.2231849 0.4555183 0.5711493 1.2585948 0.5581667 -0.0880381 0.59491 0.3857797 -0.2254093 -0.1551717 -0.2617649 0.1522425 0.9330759 -0.1176226 -0.1342336 -0.4314882 1.0338266 0.1600406 -0.1458879 0.12654 0.2354719 1.1674405 -0.3515441 0.6862346 -0.4063444 0.4529052 -0.4030508 0.5768047 -0.4536337 0.8094132 -0.5346682 0.054001 -0.168654 -0.154047 -0.1553777 -0.0271862 -0.0020454 0.042756 -0.1729199 2.7650018 0.3032682 -0.0726773 0.2550924 1.0374522 -0.1546248 -0.1202842 -0.1634183 2.0423688 -0.1377505 -0.1271147 0.0116454 -0.03825 -0.1043027 -0.0057618 0.0488998 0.013894 0.0125932 0.7535612 0.5510649 0.4400642 0.272797 1.7241511 -0.7672596 0.6241717 -0.5809528 2.2984071 0.8334884 0.1222753 0.4832985 0.1626187 0.4899384 0.2132151 0.3119253 0.1298856 0.7240878 0.0259802 0.0008916 -0.109994 0.0362936 0.0288262 0.0407057 -0.1084377 0.0193976 -0.0239785 -0.0163817 0.0031166 -0.0598622 -0.0339726 -0.0200582 -0.0478307 -0.0476995 -0.0343465 0.0738584 0.0410519 0.0005742 0.0580133 0.0158958 0.026935 0.1056406 0.0201065 0.0497122 -0.0022995 0.1165632 -0.0296834 0.0002831 -0.0351448 0.1003143 0.0782225 0.0131665 0.0705046 0.1256213 -0.0041364 0.0161097 -0.0398958 -0.0073912 0.0750524 0.050931 -0.0416654 0.0332231 0.0014435 0.1222143 -0.0273839 0.0017202 -0.0110252 0.1427644 0.0694701 -0.0088548 0.0666753 0.1564896 0.0334659 0.0083074 0.0033897 -0.0070726 0.0552268 0.0026211 0.0045265 -0.0004131 0.0536469 0.0870926 -0.0494878 0.0616668 -0.0859647 0.0353373 -0.0111477 0.0725379 0.0141589 -0.0072149 0.0408525 -0.0333474 -0.0865552 -0.0518403 0.0321408 0.0333128 -0.1043678 0.0021504 0.0488077 0.0143932 0.0900853 0.028903 0.0335528 0.0005375 -0.0209355 0.0220553 -0.0290812 0.1387121 -0.0203765 -0.044192 -0.0183879 -0.0473545 0.078122 -0.0263347 0.0842985 0.0275925 -0.0939058 -0.0339589 0.1159351 -0.0582586 0.0269485 -0.0995626 -0.0864677 -0.0384196 -0.0432419 0.0268062 -0.0429157 -0.0243332 0.1472036 0.0072458 0.0795869 0.061092 0.0966946 0.0541071 -0.0521136 0.079954 0.0764118 0.0182916 0.1039949 -0.0971836 -0.0122292 0.0264083 -0.0656713 0.0451262 -0.0318736 -0.0905087 -0.1016954 -0.0994743 0.0296166 -0.0281688 -0.0876332 -0.0243666 0.0345495 390.9534161|22.2042016|320.9362018|15.8628014|-33.8903125|265.4643493 -0.000018564 0.000006311 -0.000015798 0.000001389 0.000004578 -0.000002059 -0.000008954 0.000005136 -0.000007672 0.000004537 0.000004187 0.000005826 -0.000002235 -0.000001947 0.000010409 -0.000017298 -0.000006329 -0.000033187 0.000004834 0.000010446 0.000003893 -0.000008091 -0.000009646 0.000004488 0.000006821 -0.000003211 0.000001187 0.000039734 0.000011323 -0.000001885 0.000002864 0.000013415 -0.000004141 0.000013879 -0.000001962 -0.000001916 -0.000013524 0.000011404 0.000005782 0.000012231 0.000004975 0.000003727 -0.000012193 0.000000287 -0.000004507 0.000021414 -0.000023106 0.000013858 -0.000031841 -0.000034080 -0.000004749 -0.000009035 -0.000005256 -0.000000743 -0.000015175 -0.000001059 0.000002821 0.000015405 -0.000005253 0.000011054 -0.000001113 -0.000000449 -0.000000685 -0.000015121 0.000006962 -0.000015226 -0.000000919 -0.000004689 -0.000000242 0.000026054 0.000015576 0.000024938 0.000006636 0.000007968 0.000014406 -0.000008357 0.000002201 -0.000010041 0.000001110 -0.000003184 -0.000001581 0.000002523 -0.000001838 0.000000082 -0.000000333 0.000001359 0.000000528 -0.000002465 -0.000000333 -0.000001443 -0.000000231 0.000000510 0.000000057 0.000000659 -0.000003397 0.000001297 -0.000000181 0.000002289 -0.000000412 0.000000096 0.000002440 0.000001911 -0.000001979 0.000002148 0.000000835 0.000002089 -0.000005006 -0.000002851 0.000001386 -0.000000419 -0.000001954 -0.000000281 -0.000001592 0.000001135 0.000003559 -0.000001424 -0.000000010 0.000000668 0.000000663 0.000002867 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1249,1.4668,-1.5806;-3.6419,-2.6161,.4772;1.2465,-2.3188,1.7018;6.0674,.292,.2951;5.6486,.5092,-1.8383;-2.4528,1.4888,1.1804;3.1108,-2.1598,-.5844;-2.5474,2.8395,-.6242;1.7952,-.2792,-.0951;3.9046,.0579,-.4213;2.0004,1.0952,.0077;-1.8461,-.8609,-.637;-2.9705,-.2395,-1.432;.5006,-.8353,.014;-.5529,-.3485,-.7532;-3.7935,.7453,-.5743;2.9453,-.9641,-.3854;-2.042,-1.9089,.2711;3.2673,1.2761,-.1888;.2469,-1.8648,.9153;-1.0096,-2.4246,1.0461;5.2732,-.1811,-.7154;3.9593,2.5859,-.1626;-2.8887,1.8419,-.0243;-1.3564,2.2671,1.7672;-.7985,1.4512,2.9086;-3.6498,-1.0037,-1.8109;-2.5586,.3021,-2.2845;-.3623,.463,-1.4448;-4.2841,.2348,.2503;-1.1705,-3.2257,1.7548;5.4525,-1.2441,-.8596;4.4501,2.7793,-1.1192;4.7214,2.5997,.62;3.2294,3.3704,.0324;-.614,2.4421,.9884;-1.7665,3.2238,2.0949;-1.5579,1.2728,3.6735;-.4242,.4902,2.548;.0311,1.9968,3.3654; Gaussian 16 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H14Cl2F3N3O3)] 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 0 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1249,1.4668,-1.5806;-3.6419,-2.6161,.4772;1.2465,-2.3188,1.7018;6.0674,.292,.295;5.6486,.5092,-1.8383;-2.4528,1.4888,1.1804;3.1108,-2.1598,-.5844;-2.5474,2.8395,-.6242;1.7952,-.2792,-.0951;3.9046,.0579,-.4213;2.0004,1.0952,.0077;-1.8461,-.8609,-.637;-2.9705,-.2395,-1.432;.5006,-.8353,.014;-.5529,-.3485,-.7532;-3.7935,.7453,-.5743;2.9453,-.9641,-.3854;-2.042,-1.9089,.2711;3.2673,1.2761,-.1888;.2469,-1.8648,.9153;-1.0096,-2.4246,1.0461;5.2732,-.1811,-.7154;3.9593,2.5859,-.1626;-2.8887,1.8419,-.0244;-1.3564,2.2671,1.7672;-.7985,1.4512,2.9086;-3.6498,-1.0037,-1.8109;-2.5586,.3021,-2.2845;-.3623,.463,-1.4448;-4.2841,.2348,.2503;-1.1705,-3.2257,1.7548;5.4525,-1.2441,-.8596;4.4501,2.7793,-1.1192;4.7214,2.5997,.62;3.2294,3.3704,.0324;-.614,2.4421,.9884;-1.7665,3.2238,2.0949;-1.5579,1.2728,3.6735;-.4242,.4902,2.548;.0311,1.9968,3.3654; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/carfentrazone-ethyl/gauss #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 carfentrazone-ethyl CONF115 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 38 39 40 35 35 19 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 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 3 3 1 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 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 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 698 A 672 A 672 1082 698 105 105 2799.5410296185 40 40 40 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 -0.0515360010 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.806741 0.000000 8.105576 5.048181 0.000000 11.409104 10.137098 5.660072 0.000000 10.819037 10.071809 6.317292 2.184950 0.000000 3.842443 4.331132 5.334224 8.649292 8.700810 0.000000 9.053859 6.850811 2.954241 3.940359 3.890539 6.883327 0.000000 3.072852 5.672255 6.812613 9.030532 8.606866 2.256129 7.550484 0.000000 7.289974 5.945637 2.773068 4.327862 4.302175 4.774728 2.346694 5.372552 0.000000 9.212055 8.056498 4.149911 2.290351 2.291947 6.710389 2.361164 7.029009 2.160935 0.000000 7.309702 6.769768 3.885043 4.155502 4.130357 4.621841 3.489753 4.911705 1.393385 2.210384 0.000000 4.130333 2.747221 4.142411 8.051183 7.712961 3.031879 5.124500 3.766268 3.727065 5.827625 4.363199 0.000000 2.752278 3.121592 5.650479 9.216856 8.661089 3.174916 6.433418 3.211170 4.949887 6.955425 5.344602 1.510838 0.000000 6.284047 4.532760 2.367654 5.686777 5.633850 3.935013 2.987566 4.816805 1.413216 3.546074 2.444639 2.435439 3.807210 0.000000 4.988284 4.024649 3.625937 6.733386 6.353861 3.274743 4.090538 3.762639 2.439621 4.488336 3.030313 1.395814 2.513454 1.391264 0.000000 1.818252 3.525283 6.322248 9.909587 9.529251 2.330108 7.490622 2.437405 5.702027 7.730290 5.833624 2.525142 1.543656 4.613438 3.424868 0.000000 8.512748 6.845780 3.012960 3.433394 3.404230 6.132528 1.223448 6.685360 1.369719 1.402112 2.299509 4.799116 6.051277 2.480495 3.571015 6.954836 0.000000 4.932450 1.761323 3.609568 8.402805 8.333154 3.541150 5.229344 4.858396 4.184989 6.301576 5.043311 1.400507 2.559280 2.771905 2.387792 3.290469 5.118317 0.000000 8.509035 7.958010 4.536656 3.007194 2.996557 5.885543 3.462156 6.036969 2.143552 1.394332 1.294738 5.560088 6.538636 3.486247 4.189541 7.091271 2.271697 6.208423 0.000000 6.796016 3.984842 1.350513 6.238181 6.511241 4.313316 3.246248 5.684022 2.435626 4.343052 3.558076 2.792503 4.301578 1.391599 2.392286 5.035494 3.128072 2.378220 4.495226 0.000000 6.243311 2.699876 2.351801 7.617580 7.826707 4.173159 4.439123 5.732803 3.711024 5.697807 4.746257 2.444930 3.842023 2.423131 2.785016 4.519286 4.452364 1.390101 5.788924 1.381728 0.000000 10.563429 9.318285 5.160128 1.369487 1.370566 8.128563 2.934048 8.384179 3.534252 1.420100 3.586463 7.152109 8.275068 4.872156 5.828691 9.115049 2.478094 7.580948 2.534614 5.545975 6.899945 0.000000 9.262047 9.232975 5.906893 3.149004 3.158264 6.642410 4.839424 6.527943 3.591180 2.541815 2.467457 6.768129 7.590556 4.868094 5.414739 7.978917 3.698664 7.510425 1.481598 5.895103 7.159278 3.112635 0.000000 2.750175 4.548982 6.114820 9.094867 8.828999 1.329014 7.233363 1.212995 5.142281 7.034864 4.945933 2.961046 2.514094 4.319300 3.284030 1.524409 6.483809 3.856549 6.184155 4.945151 4.783318 8.437235 6.889621 0.000000 5.103946 5.543771 5.273496 7.821886 8.072159 1.467013 6.714435 2.732231 4.459204 6.111339 3.967098 3.975506 4.373075 4.018356 3.720146 3.706492 5.794764 4.488570 5.117326 4.513158 4.759436 7.490584 5.664109 2.395494 0.000000 6.234686 5.526283 4.455515 7.437480 8.061384 2.392602 6.365822 4.179323 4.329453 5.928676 4.046790 4.360622 5.139808 3.910863 4.087603 4.647462 5.540846 4.448938 5.114277 4.007740 4.305296 7.256989 5.775508 3.622673 1.509853 0.000000 2.886615 2.799211 6.167875 10.026916 9.420691 4.073530 6.967564 4.170551 5.754766 7.754204 6.295870 2.156833 1.090404 4.537035 3.337470 2.146837 6.747566 2.781990 7.461620 4.833044 4.141540 9.027607 8.573237 3.445120 5.362934 6.035790 0.000000 2.904846 4.161370 6.102362 9.003486 8.221875 3.664062 6.410436 3.032293 4.907863 6.730857 5.164093 2.138832 1.090780 3.991947 2.605908 2.155570 5.958437 3.418617 6.267543 4.775491 4.574651 8.002071 7.224993 2.754699 4.660800 5.602420 1.766435 0.000000 4.869142 4.891868 4.497535 6.663218 6.023935 3.509179 4.436440 3.331033 2.650958 4.406659 2.844678 2.146308 2.701174 2.135027 1.083068 3.551157 3.754912 3.375123 3.925983 3.370435 3.868000 5.718958 4.982696 3.209646 3.815819 4.485489 3.618377 2.356794 0.000000 2.361585 2.931192 6.262185 10.351753 10.153543 2.406490 7.817603 3.250354 6.110728 8.218075 6.347753 2.816334 2.186441 4.908561 3.907498 1.086753 7.355650 3.102076 7.635477 5.037871 4.292797 9.614943 8.581978 2.145996 3.873295 4.549218 2.486924 3.067089 4.278480 0.000000 6.984456 2.848065 2.582084 8.178779 8.565006 4.919420 4.993707 6.658987 4.571590 6.424493 5.637128 3.430672 4.723725 3.396606 3.866541 5.298454 5.160969 2.166737 6.613472 2.136787 1.081656 7.542723 7.985362 5.639042 5.495996 4.831543 4.878390 5.539730 4.949443 4.892171 0.000000 10.943074 9.293921 5.040462 2.017639 2.017502 8.609505 2.529405 8.984948 3.858918 2.069597 4.259218 7.312007 8.502024 5.044954 6.072782 9.461920 2.566926 7.608403 3.402384 5.534791 6.839836 1.087610 4.169488 8.932887 8.098754 7.780722 9.155048 8.282430 6.088408 9.910576 7.390922 0.000000 9.675588 9.855917 6.649170 3.286727 2.665843 7.389423 5.145345 7.015272 4.177503 2.861910 3.179149 7.288719 8.017297 5.472478 5.911621 8.508340 4.100649 8.127692 2.127018 6.585852 7.847075 3.099098 1.092412 7.478989 6.504567 6.747978 8.966517 7.524376 5.350804 9.199755 8.712688 4.154468 0.000000 10.152626 9.857452 6.118574 2.691326 3.357563 7.281261 5.166992 7.378399 4.166766 2.865685 3.168930 7.529105 8.452074 5.475547 6.196446 8.795955 4.106791 8.135875 2.126112 6.327708 7.633405 3.133784 1.092455 7.674792 6.194051 6.084924 9.432438 8.167800 5.888409 9.318117 8.362882 4.183132 1.769316 0.000000 8.718947 9.124174 6.251855 4.195295 4.187942 6.094694 5.565806 5.838183 3.923361 3.410952 2.586060 6.641724 7.322239 5.013451 5.362211 7.522013 4.363830 7.464276 2.106327 6.089485 7.251073 4.165309 1.089123 6.306356 5.025551 5.308454 8.357887 6.948616 4.851402 8.144390 8.113842 5.199202 1.779300 1.779109 0.000000 5.282020 5.917381 5.161086 7.053067 7.137690 2.080104 6.125850 2.548841 3.792625 5.299987 3.100256 3.882044 4.313141 3.596322 3.290086 3.928202 5.114551 4.635211 4.220229 4.392712 4.883110 6.666617 4.718081 2.561280 1.090091 2.168650 5.378332 4.367307 3.146645 4.345849 5.746454 7.335257 5.495552 5.350413 4.067827 0.000000 5.279709 6.343401 6.320829 8.556009 8.821673 2.077861 7.742719 2.854993 5.454588 6.965290 4.803871 4.914720 5.087565 5.093725 4.727104 4.168488 6.774311 5.454039 5.860710 5.598082 5.794580 8.309520 6.187656 2.767668 1.091236 2.177416 6.055907 5.323787 4.703556 4.321423 6.485944 8.989137 7.012403 6.682594 5.406814 1.778586 0.000000 6.353517 5.448237 4.965116 8.397777 9.104805 2.657605 7.190980 4.680177 5.277784 6.934201 5.111966 4.818389 5.509043 4.698305 4.820272 4.829072 6.462079 4.683384 6.180682 4.550789 4.568935 8.248705 6.846875 3.971037 2.159446 1.092534 6.295866 6.118997 5.318192 4.497540 4.906014 8.719551 7.831752 7.107374 6.369916 3.077016 2.518327 0.000000 6.332171 4.928567 3.376016 6.874311 7.491221 2.642459 5.415754 4.482211 3.536037 5.267065 3.563431 3.740536 4.780912 3.005540 3.408531 4.600660 4.698241 3.681978 4.662073 2.943074 3.330801 6.600038 5.563641 3.810254 2.153164 1.092622 5.624647 5.286246 3.993410 4.499264 3.872232 7.011048 6.515138 5.885939 5.288886 2.505678 3.078934 1.778992 0.000000 7.164388 6.565906 4.782146 6.983627 7.800502 3.346888 6.508677 4.824504 4.501917 5.753478 3.995704 5.263989 6.084916 4.412831 4.775407 5.631597 5.597165 5.396892 4.860556 4.578313 5.100063 6.991124 5.312678 4.476547 2.133631 1.092939 7.024696 6.442050 5.064175 5.606151 5.595765 7.599060 6.344427 5.468076 4.819194 2.502888 2.520138 1.773142 1.773492 0.000000 C15H14Cl2F3N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1288,-1.631,-1.382;3.6314,2.7177,.015;-1.2426,2.5866,1.3232;-6.0548,-.247,.4015;-5.6542,-.7986,-1.6744;2.483,-1.2306,1.3755;-3.127,2.053,-.8885;2.5718,-2.8509,-.1919;-1.7913,.2832,-.12;-3.9008,-.1157,-.3659;-1.9842,-1.0586,.2025;1.8398,.7954,-.7864;2.9618,.0628,-1.4842;-.5004,.8582,-.1147;.5499,.2624,-.8057;3.801,-.7672,-.4893;-2.9497,.9053,-.5035;2.0355,1.976,-.0588;-3.2513,-1.277,.0508;-.2467,2.0198,.6085;1.0062,2.6017,.6351;-5.2741,.0643,-.6797;-3.9321,-2.5705,.2926;2.9105,-1.7682,.2378;1.3987,-1.9128,2.0904;.8449,-.9292,3.0932;3.6311,.7614,-1.9871;2.5463,-.6104,-2.2351;.3595,-.6501,-1.3572;4.295,-.1286,.2381;1.1672,3.5066,1.2054;-5.4635,1.0895,-.9895;-4.4303,-2.917,-.6157;-4.6866,-2.4645,1.0754;-3.1939,-3.309,.6023;.6505,-2.2146,1.3574;1.8198,-2.8023,2.5618;1.61,-.6262,3.8118;.4592,-.0404,2.5881;.0242,-1.4006,3.6398; 0.3008425 0.0956929 0.0845373 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= 672 RedAO= T EigKep= 1.25D-06 NBF= 672 NBsUse= 670 1.00D-06 EigRej= 5.16D-07 NBFU= 670 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= 685 685 685 685 685 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2190.38363398976 -2190.38363399 1 2.183505816307e+03 -1.076257782247e+04 3.589183494654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323633396 LenY= 11323145494 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. PT425.300S 2023-03-17T00:05:04.000 -101.56869 -101.55325 -24.71350 -24.71320 -24.71296 -19.18465 -19.13467 -19.12407 -14.41299 -14.40032 -14.36505 -10.39333 -10.33481 -10.32600 -10.28652 -10.27637 -10.25932 -10.25798 -10.24713 -10.22846 -10.21404 -10.20465 -10.20361 -10.19944 -10.18266 -10.16030 -9.48344 -9.46776 -7.24796 -7.23837 -7.23788 -7.23233 -7.22253 -7.22240 -1.28742 -1.25286 -1.22499 -1.12808 -1.12139 -1.05170 -1.04239 -0.98097 -0.92041 -0.88949 -0.87814 -0.85151 -0.80911 -0.78646 -0.78444 -0.76182 -0.74622 -0.72744 -0.68769 -0.66963 -0.65393 -0.63999 -0.63232 -0.61173 -0.58762 -0.58390 -0.57815 -0.57304 -0.55848 -0.54978 -0.53475 -0.52564 -0.50926 -0.50420 -0.49554 -0.49322 -0.48566 -0.47561 -0.46337 -0.45850 -0.45824 -0.45684 -0.45067 -0.44549 -0.43890 -0.43156 -0.43034 -0.42285 -0.42155 -0.41548 -0.39909 -0.39736 -0.39539 -0.39462 -0.38766 -0.38226 -0.37731 -0.36849 -0.36035 -0.35918 -0.35306 -0.33718 -0.33207 -0.32283 -0.31979 -0.31470 -0.30780 -0.30418 -0.28180 -0.27009 -0.24790 -0.04923 -0.03908 -0.03082 -0.01581 -0.00466 0.00379 0.01024 0.01079 0.01574 0.01754 0.02150 0.02610 0.02804 0.03623 0.04070 0.04210 0.04687 0.04910 0.05489 0.05973 0.06251 0.06552 0.07003 0.07352 0.07873 0.08180 0.08348 0.08782 0.09048 0.09490 0.09833 0.09874 0.10001 0.10504 0.10623 0.10841 0.11034 0.11152 0.11626 0.11842 0.12537 0.12790 0.13137 0.13362 0.13541 0.13813 0.14121 0.14478 0.14580 0.14798 0.15048 0.15629 0.16094 0.16266 0.16460 0.16727 0.17102 0.17331 0.17396 0.17704 0.18039 0.18448 0.18532 0.18915 0.18996 0.19377 0.19579 0.19775 0.20221 0.20625 0.20860 0.21065 0.21313 0.21371 0.22118 0.22242 0.22515 0.22912 0.23248 0.23623 0.23906 0.24076 0.24499 0.24634 0.24844 0.25376 0.25679 0.25860 0.26055 0.26592 0.26872 0.27218 0.27296 0.27775 0.27943 0.28181 0.28457 0.28787 0.29007 0.29291 0.29582 0.30545 0.31011 0.31205 0.31375 0.31798 0.32184 0.32403 0.32894 0.33209 0.33445 0.33649 0.33995 0.34323 0.34449 0.35046 0.35440 0.35571 0.35728 0.35854 0.36280 0.36858 0.37349 0.37594 0.37832 0.38493 0.38652 0.39215 0.39335 0.40062 0.40309 0.40488 0.41459 0.41543 0.42379 0.42965 0.43176 0.44027 0.44796 0.44944 0.45597 0.45766 0.46332 0.46655 0.46986 0.47388 0.47782 0.48475 0.48903 0.49289 0.49920 0.50729 0.50821 0.51035 0.51878 0.52419 0.53636 0.54068 0.54975 0.55702 0.56196 0.57084 0.57617 0.58394 0.58490 0.58853 0.59361 0.60165 0.60576 0.61294 0.61479 0.62644 0.63289 0.63576 0.63722 0.64461 0.65120 0.66201 0.66232 0.67272 0.67383 0.68028 0.68284 0.68835 0.69820 0.70081 0.70613 0.71100 0.71313 0.71759 0.72684 0.72729 0.73636 0.74159 0.74651 0.75081 0.75790 0.76589 0.76940 0.78055 0.78144 0.79372 0.80257 0.81442 0.82251 0.82965 0.84633 0.84681 0.86061 0.86748 0.87396 0.88101 0.88784 0.89601 0.89688 0.90452 0.90952 0.91591 0.92255 0.93163 0.93748 0.94489 0.94662 0.95731 0.96448 0.96822 0.97408 0.98629 0.99242 1.00187 1.00434 1.00981 1.02016 1.02410 1.02803 1.03074 1.03915 1.04603 1.06622 1.06870 1.07298 1.08205 1.09272 1.09492 1.10250 1.11784 1.12417 1.12578 1.13885 1.14398 1.15198 1.16901 1.17629 1.18392 1.19824 1.20707 1.21104 1.21951 1.22393 1.23725 1.24123 1.24617 1.26101 1.27596 1.28089 1.28832 1.29307 1.29972 1.30389 1.32104 1.32654 1.34412 1.35197 1.36917 1.37890 1.38890 1.39733 1.40613 1.41431 1.41731 1.42363 1.43849 1.44003 1.45875 1.47175 1.47616 1.47821 1.48726 1.49028 1.50160 1.51040 1.52112 1.52476 1.52850 1.54349 1.54592 1.55237 1.57219 1.57696 1.58215 1.59165 1.59487 1.59603 1.60447 1.61001 1.61180 1.61703 1.62720 1.63636 1.64347 1.65341 1.66236 1.66862 1.67146 1.68232 1.68899 1.70060 1.70236 1.71385 1.71848 1.72303 1.73493 1.73794 1.74513 1.77347 1.78349 1.78545 1.79179 1.79945 1.80858 1.81934 1.82065 1.83154 1.84495 1.85152 1.86062 1.87295 1.88412 1.89219 1.90347 1.91334 1.93126 1.93490 1.95794 1.96265 1.97510 1.98512 1.99513 2.00584 2.01363 2.02702 2.04194 2.05067 2.05820 2.07343 2.07959 2.10188 2.11234 2.11896 2.12965 2.13318 2.14033 2.15192 2.16227 2.16801 2.17877 2.19551 2.21396 2.22637 2.24476 2.24795 2.27043 2.27582 2.29251 2.30466 2.31006 2.32890 2.33459 2.33939 2.35547 2.36606 2.37545 2.39766 2.41548 2.42426 2.46459 2.47095 2.48446 2.49029 2.49527 2.50434 2.52620 2.54013 2.54677 2.55897 2.56134 2.57686 2.58153 2.58951 2.60491 2.61277 2.62085 2.63235 2.64442 2.64886 2.65870 2.67777 2.68145 2.69771 2.70586 2.72226 2.73523 2.74211 2.74984 2.76241 2.77365 2.78313 2.79334 2.80196 2.81352 2.81991 2.82892 2.84586 2.85330 2.86028 2.87461 2.88086 2.88361 2.89385 2.90350 2.90927 2.92360 2.93297 2.94136 2.95226 2.96729 2.97906 2.98781 3.00671 3.01168 3.04813 3.05743 3.06556 3.09926 3.12216 3.14400 3.16341 3.17098 3.18390 3.19315 3.22493 3.25110 3.26774 3.27334 3.30901 3.31757 3.34376 3.36519 3.38926 3.42570 3.43552 3.46935 3.52537 3.53474 3.57532 3.58808 3.59580 3.64742 3.65895 3.66995 3.73853 3.75340 3.75871 3.78044 3.78432 3.79226 3.79917 3.80651 3.81767 3.82836 3.83414 3.84009 3.84894 3.86268 3.86722 3.87144 3.91228 3.95516 3.97016 4.00456 4.01730 4.02399 4.05971 4.08706 4.09264 4.11131 4.11196 4.13464 4.15740 4.16193 4.17893 4.21618 4.28472 4.32135 4.61936 4.66075 4.73542 4.83692 4.87111 4.88159 5.03223 5.06906 5.09485 5.09565 5.12483 5.20613 5.26478 5.38366 5.49239 5.62022 5.79747 5.87699 6.32614 6.35371 6.36021 6.37363 6.38866 6.48387 6.58602 6.66917 6.76499 9.78600 9.80919 23.54646 23.62902 23.76113 23.83000 23.86198 23.86273 23.88301 23.90311 23.92818 23.95433 23.98228 23.99584 24.03691 24.08281 24.14983 25.90134 25.93002 26.00802 26.21646 26.64397 26.77982 35.48928 35.54185 35.64307 49.91734 50.00844 50.03658 66.75243 66.80846 66.83207 215.78287 215.80942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.060003 0.449209 -0.158837 -0.101418 -0.111043 0.109125 -0.472962 -0.314830 0.245928 -0.445402 -0.094385 0.116402 -0.479489 -0.496227 0.005086 0.386744 0.382895 -0.219221 0.456223 -0.377194 -0.237487 0.411799 -0.799871 -0.599750 0.013912 -0.651926 0.221568 0.230392 0.196744 0.275327 0.200609 0.266730 0.210799 0.213367 0.200919 0.174473 0.197483 0.170569 0.184389 0.179351 -0.00000 -2.5600 -0.9038 2.7927 3.8948 -177.3997 -178.1772 -158.3847 26.0128 3.7792 -5.2763 -6.0792 -6.8567 12.9359 26.0128 3.7792 -5.2763 -128.1812 6.4977 19.3609 -58.4558 19.5876 29.0874 -5.3148 -15.2244 37.9185 -12.2627 -11337.5219 -3074.0301 -1351.0174 134.8511 154.2375 280.6744 19.0184 30.3431 -10.4810 -2395.6766 -2080.8556 -707.9878 -97.6382 43.8415 2.5866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-03-17T00:00:00.000 0 Wavefunction carfentrazone-ethyl CONF115 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2190.383634 RMSD=4.080e-09 Dipole=1.021162,0.5176421,1.0184804 Quadrupole=-4.3190774,-3.8001924,8.1192698,18.7081624,-5.6872071,5.9093822 PG=C01 [X(C15H14Cl2F3N3O3)] 0 -5.1249328897 1.4668254666 -1.5806113693 0 -3.641856763 -2.6161398898 0.4772117077 0 1.2465070101 -2.318791728 1.7017990555 0 6.0674420812 0.2919659338 0.295050277 0 5.6485574606 0.5092009832 -1.8383396275 0 -2.452769235 1.4887647798 1.1804449181 0 3.110801047 -2.1598259477 -0.5843938869 0 -2.5474140295 2.8394570212 -0.6242129511 0 1.7952121088 -0.2791899815 -0.095101479 0 3.9046221167 0.0579071383 -0.4212850143 0 2.0004423537 1.0951606085 0.0076714031 0 -1.8460684535 -0.8609115839 -0.6370327455 0 -2.9705397539 -0.2395011214 -1.4320443769 0 0.5006035794 -0.8353071589 0.0139939226 0 -0.552936025 -0.3484667087 -0.7532446822 0 -3.7935286208 0.7452638346 -0.5742555947 0 2.9453381661 -0.9640554008 -0.3854458099 0 -2.0419805881 -1.908901772 0.2711274721 0 3.2673333564 1.2760904997 -0.1887919903 0 0.2469038009 -1.8647668262 0.9153250095 0 -1.0095507273 -2.424586758 1.0460724293 0 5.273227672 -0.1810906002 -0.715363194 0 3.9592513802 2.5859362385 -0.1626172127 0 -2.8886841607 1.8419324064 -0.0243495817 0 -1.3564027145 2.2670931763 1.7672256891 0 -0.798521606 1.4512281939 2.9086237478 0 -3.6498171183 -1.0037071844 -1.810927437 0 -2.5585893068 0.3021316414 -2.2845303184 0 -0.362333918 0.4629524125 -1.4448416161 0 -4.2840560794 0.2348194267 0.2502814951 0 -1.1704730434 -3.2257425567 1.7547567825 0 5.452498261 -1.2440795571 -0.8596248759 0 4.4501148579 2.7792842124 -1.1191907976 0 4.7213771506 2.5997302767 0.6199634817 0 3.2293727992 3.3704233301 0.0324394138 0 -0.6140050418 2.4421354484 0.9884421418 0 -1.7664777557 3.2237977422 2.0948690282 0 -1.5579363823 1.2728270662 3.6735373199 0 -0.4241751106 0.4901681673 2.5479966214 0 0.0310856745 1.9967713254 3.3654063789 Gaussian 16 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H14Cl2F3N3O3)] 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 0 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1249,1.4668,-1.5806;-3.6419,-2.6161,.4772;1.2465,-2.3188,1.7018;6.0674,.292,.295;5.6486,.5092,-1.8383;-2.4528,1.4888,1.1804;3.1108,-2.1598,-.5844;-2.5474,2.8395,-.6242;1.7952,-.2792,-.0951;3.9046,.0579,-.4213;2.0004,1.0952,.0077;-1.8461,-.8609,-.637;-2.9705,-.2395,-1.432;.5006,-.8353,.014;-.5529,-.3485,-.7532;-3.7935,.7453,-.5743;2.9453,-.9641,-.3854;-2.042,-1.9089,.2711;3.2673,1.2761,-.1888;.2469,-1.8648,.9153;-1.0096,-2.4246,1.0461;5.2732,-.1811,-.7154;3.9593,2.5859,-.1626;-2.8887,1.8419,-.0244;-1.3564,2.2671,1.7672;-.7985,1.4512,2.9086;-3.6498,-1.0037,-1.8109;-2.5586,.3021,-2.2845;-.3623,.463,-1.4448;-4.2841,.2348,.2503;-1.1705,-3.2257,1.7548;5.4525,-1.2441,-.8596;4.4501,2.7793,-1.1192;4.7214,2.5997,.62;3.2294,3.3704,.0324;-.614,2.4421,.9884;-1.7665,3.2238,2.0949;-1.5579,1.2728,3.6735;-.4242,.4902,2.548;.0311,1.9968,3.3654; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/carfentrazone-ethyl/gauss #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 carfentrazone-ethyl CONF115 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 38 39 40 35 35 19 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 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 3 3 1 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 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 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 698 A 672 A 672 1082 698 105 105 2799.5410296185 40 40 40 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 -0.0515360010 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.806741 0.000000 8.105576 5.048181 0.000000 11.409104 10.137098 5.660072 0.000000 10.819037 10.071809 6.317292 2.184950 0.000000 3.842443 4.331132 5.334224 8.649292 8.700810 0.000000 9.053859 6.850811 2.954241 3.940359 3.890539 6.883327 0.000000 3.072852 5.672255 6.812613 9.030532 8.606866 2.256129 7.550484 0.000000 7.289974 5.945637 2.773068 4.327862 4.302175 4.774728 2.346694 5.372552 0.000000 9.212055 8.056498 4.149911 2.290351 2.291947 6.710389 2.361164 7.029009 2.160935 0.000000 7.309702 6.769768 3.885043 4.155502 4.130357 4.621841 3.489753 4.911705 1.393385 2.210384 0.000000 4.130333 2.747221 4.142411 8.051183 7.712961 3.031879 5.124500 3.766268 3.727065 5.827625 4.363199 0.000000 2.752278 3.121592 5.650479 9.216856 8.661089 3.174916 6.433418 3.211170 4.949887 6.955425 5.344602 1.510838 0.000000 6.284047 4.532760 2.367654 5.686777 5.633850 3.935013 2.987566 4.816805 1.413216 3.546074 2.444639 2.435439 3.807210 0.000000 4.988284 4.024649 3.625937 6.733386 6.353861 3.274743 4.090538 3.762639 2.439621 4.488336 3.030313 1.395814 2.513454 1.391264 0.000000 1.818252 3.525283 6.322248 9.909587 9.529251 2.330108 7.490622 2.437405 5.702027 7.730290 5.833624 2.525142 1.543656 4.613438 3.424868 0.000000 8.512748 6.845780 3.012960 3.433394 3.404230 6.132528 1.223448 6.685360 1.369719 1.402112 2.299509 4.799116 6.051277 2.480495 3.571015 6.954836 0.000000 4.932450 1.761323 3.609568 8.402805 8.333154 3.541150 5.229344 4.858396 4.184989 6.301576 5.043311 1.400507 2.559280 2.771905 2.387792 3.290469 5.118317 0.000000 8.509035 7.958010 4.536656 3.007194 2.996557 5.885543 3.462156 6.036969 2.143552 1.394332 1.294738 5.560088 6.538636 3.486247 4.189541 7.091271 2.271697 6.208423 0.000000 6.796016 3.984842 1.350513 6.238181 6.511241 4.313316 3.246248 5.684022 2.435626 4.343052 3.558076 2.792503 4.301578 1.391599 2.392286 5.035494 3.128072 2.378220 4.495226 0.000000 6.243311 2.699876 2.351801 7.617580 7.826707 4.173159 4.439123 5.732803 3.711024 5.697807 4.746257 2.444930 3.842023 2.423131 2.785016 4.519286 4.452364 1.390101 5.788924 1.381728 0.000000 10.563429 9.318285 5.160128 1.369487 1.370566 8.128563 2.934048 8.384179 3.534252 1.420100 3.586463 7.152109 8.275068 4.872156 5.828691 9.115049 2.478094 7.580948 2.534614 5.545975 6.899945 0.000000 9.262047 9.232975 5.906893 3.149004 3.158264 6.642410 4.839424 6.527943 3.591180 2.541815 2.467457 6.768129 7.590556 4.868094 5.414739 7.978917 3.698664 7.510425 1.481598 5.895103 7.159278 3.112635 0.000000 2.750175 4.548982 6.114820 9.094867 8.828999 1.329014 7.233363 1.212995 5.142281 7.034864 4.945933 2.961046 2.514094 4.319300 3.284030 1.524409 6.483809 3.856549 6.184155 4.945151 4.783318 8.437235 6.889621 0.000000 5.103946 5.543771 5.273496 7.821886 8.072159 1.467013 6.714435 2.732231 4.459204 6.111339 3.967098 3.975506 4.373075 4.018356 3.720146 3.706492 5.794764 4.488570 5.117326 4.513158 4.759436 7.490584 5.664109 2.395494 0.000000 6.234686 5.526283 4.455515 7.437480 8.061384 2.392602 6.365822 4.179323 4.329453 5.928676 4.046790 4.360622 5.139808 3.910863 4.087603 4.647462 5.540846 4.448938 5.114277 4.007740 4.305296 7.256989 5.775508 3.622673 1.509853 0.000000 2.886615 2.799211 6.167875 10.026916 9.420691 4.073530 6.967564 4.170551 5.754766 7.754204 6.295870 2.156833 1.090404 4.537035 3.337470 2.146837 6.747566 2.781990 7.461620 4.833044 4.141540 9.027607 8.573237 3.445120 5.362934 6.035790 0.000000 2.904846 4.161370 6.102362 9.003486 8.221875 3.664062 6.410436 3.032293 4.907863 6.730857 5.164093 2.138832 1.090780 3.991947 2.605908 2.155570 5.958437 3.418617 6.267543 4.775491 4.574651 8.002071 7.224993 2.754699 4.660800 5.602420 1.766435 0.000000 4.869142 4.891868 4.497535 6.663218 6.023935 3.509179 4.436440 3.331033 2.650958 4.406659 2.844678 2.146308 2.701174 2.135027 1.083068 3.551157 3.754912 3.375123 3.925983 3.370435 3.868000 5.718958 4.982696 3.209646 3.815819 4.485489 3.618377 2.356794 0.000000 2.361585 2.931192 6.262185 10.351753 10.153543 2.406490 7.817603 3.250354 6.110728 8.218075 6.347753 2.816334 2.186441 4.908561 3.907498 1.086753 7.355650 3.102076 7.635477 5.037871 4.292797 9.614943 8.581978 2.145996 3.873295 4.549218 2.486924 3.067089 4.278480 0.000000 6.984456 2.848065 2.582084 8.178779 8.565006 4.919420 4.993707 6.658987 4.571590 6.424493 5.637128 3.430672 4.723725 3.396606 3.866541 5.298454 5.160969 2.166737 6.613472 2.136787 1.081656 7.542723 7.985362 5.639042 5.495996 4.831543 4.878390 5.539730 4.949443 4.892171 0.000000 10.943074 9.293921 5.040462 2.017639 2.017502 8.609505 2.529405 8.984948 3.858918 2.069597 4.259218 7.312007 8.502024 5.044954 6.072782 9.461920 2.566926 7.608403 3.402384 5.534791 6.839836 1.087610 4.169488 8.932887 8.098754 7.780722 9.155048 8.282430 6.088408 9.910576 7.390922 0.000000 9.675588 9.855917 6.649170 3.286727 2.665843 7.389423 5.145345 7.015272 4.177503 2.861910 3.179149 7.288719 8.017297 5.472478 5.911621 8.508340 4.100649 8.127692 2.127018 6.585852 7.847075 3.099098 1.092412 7.478989 6.504567 6.747978 8.966517 7.524376 5.350804 9.199755 8.712688 4.154468 0.000000 10.152626 9.857452 6.118574 2.691326 3.357563 7.281261 5.166992 7.378399 4.166766 2.865685 3.168930 7.529105 8.452074 5.475547 6.196446 8.795955 4.106791 8.135875 2.126112 6.327708 7.633405 3.133784 1.092455 7.674792 6.194051 6.084924 9.432438 8.167800 5.888409 9.318117 8.362882 4.183132 1.769316 0.000000 8.718947 9.124174 6.251855 4.195295 4.187942 6.094694 5.565806 5.838183 3.923361 3.410952 2.586060 6.641724 7.322239 5.013451 5.362211 7.522013 4.363830 7.464276 2.106327 6.089485 7.251073 4.165309 1.089123 6.306356 5.025551 5.308454 8.357887 6.948616 4.851402 8.144390 8.113842 5.199202 1.779300 1.779109 0.000000 5.282020 5.917381 5.161086 7.053067 7.137690 2.080104 6.125850 2.548841 3.792625 5.299987 3.100256 3.882044 4.313141 3.596322 3.290086 3.928202 5.114551 4.635211 4.220229 4.392712 4.883110 6.666617 4.718081 2.561280 1.090091 2.168650 5.378332 4.367307 3.146645 4.345849 5.746454 7.335257 5.495552 5.350413 4.067827 0.000000 5.279709 6.343401 6.320829 8.556009 8.821673 2.077861 7.742719 2.854993 5.454588 6.965290 4.803871 4.914720 5.087565 5.093725 4.727104 4.168488 6.774311 5.454039 5.860710 5.598082 5.794580 8.309520 6.187656 2.767668 1.091236 2.177416 6.055907 5.323787 4.703556 4.321423 6.485944 8.989137 7.012403 6.682594 5.406814 1.778586 0.000000 6.353517 5.448237 4.965116 8.397777 9.104805 2.657605 7.190980 4.680177 5.277784 6.934201 5.111966 4.818389 5.509043 4.698305 4.820272 4.829072 6.462079 4.683384 6.180682 4.550789 4.568935 8.248705 6.846875 3.971037 2.159446 1.092534 6.295866 6.118997 5.318192 4.497540 4.906014 8.719551 7.831752 7.107374 6.369916 3.077016 2.518327 0.000000 6.332171 4.928567 3.376016 6.874311 7.491221 2.642459 5.415754 4.482211 3.536037 5.267065 3.563431 3.740536 4.780912 3.005540 3.408531 4.600660 4.698241 3.681978 4.662073 2.943074 3.330801 6.600038 5.563641 3.810254 2.153164 1.092622 5.624647 5.286246 3.993410 4.499264 3.872232 7.011048 6.515138 5.885939 5.288886 2.505678 3.078934 1.778992 0.000000 7.164388 6.565906 4.782146 6.983627 7.800502 3.346888 6.508677 4.824504 4.501917 5.753478 3.995704 5.263989 6.084916 4.412831 4.775407 5.631597 5.597165 5.396892 4.860556 4.578313 5.100063 6.991124 5.312678 4.476547 2.133631 1.092939 7.024696 6.442050 5.064175 5.606151 5.595765 7.599060 6.344427 5.468076 4.819194 2.502888 2.520138 1.773142 1.773492 0.000000 C15H14Cl2F3N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1288,-1.631,-1.382;3.6314,2.7177,.015;-1.2426,2.5866,1.3232;-6.0548,-.247,.4015;-5.6542,-.7986,-1.6744;2.483,-1.2306,1.3755;-3.127,2.053,-.8885;2.5718,-2.8509,-.1919;-1.7913,.2832,-.12;-3.9008,-.1157,-.3659;-1.9842,-1.0586,.2025;1.8398,.7954,-.7864;2.9618,.0628,-1.4842;-.5004,.8582,-.1147;.5499,.2624,-.8057;3.801,-.7672,-.4893;-2.9497,.9053,-.5035;2.0355,1.976,-.0588;-3.2513,-1.277,.0508;-.2467,2.0198,.6085;1.0062,2.6017,.6351;-5.2741,.0643,-.6797;-3.9321,-2.5705,.2926;2.9105,-1.7682,.2378;1.3987,-1.9128,2.0904;.8449,-.9292,3.0932;3.6311,.7614,-1.9871;2.5463,-.6104,-2.2351;.3595,-.6501,-1.3572;4.295,-.1286,.2381;1.1672,3.5066,1.2054;-5.4635,1.0895,-.9895;-4.4303,-2.917,-.6157;-4.6866,-2.4645,1.0754;-3.1939,-3.309,.6023;.6505,-2.2146,1.3574;1.8198,-2.8023,2.5618;1.61,-.6262,3.8118;.4592,-.0404,2.5881;.0242,-1.4006,3.6398; 0.3008425 0.0956929 0.0845373 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= 672 RedAO= T EigKep= 1.25D-06 NBF= 672 NBsUse= 670 1.00D-06 EigRej= 5.16D-07 NBFU= 670 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= 685 685 685 685 685 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2190.38363398976 -2190.38363398970 0.000000000059 -2190.38363399 2 2.183505816312e+03 -1.076257782270e+04 3.589183494876e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323633396 LenY= 11323145494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7112 263.17 0.1595 0.000 103 106 -0.12066 105 106 0.63835 105 107 0.22453 -2190.21049876 2 Singlet-A 4.8947 253.30 0.0712 0.000 104 106 -0.35880 105 106 -0.26120 105 107 0.52176 105 108 0.12457 3 Singlet-A 5.2860 234.55 0.0134 0.000 104 106 -0.28879 105 107 -0.31970 105 108 0.53092 4 Singlet-A 5.4030 229.47 0.1096 0.000 103 107 -0.28599 104 106 0.40106 104 107 0.15254 105 107 0.21322 105 108 0.41655 5 Singlet-A 5.6666 218.80 0.0165 0.000 103 106 0.39127 104 106 -0.11201 104 107 0.52809 104 108 -0.13402 105 108 -0.11292 6 Singlet-A 5.6771 218.39 0.1230 0.000 105 109 0.68135 7 Singlet-A 5.7175 216.85 0.0032 0.000 99 108 -0.12380 102 106 0.17797 102 107 -0.18759 102 108 0.52089 103 106 0.16915 104 108 0.29150 8 Singlet-A 5.7894 214.16 0.0177 0.000 102 106 -0.10297 102 107 0.10375 102 108 -0.28887 103 106 0.28084 104 108 0.52352 9 Singlet-A 5.8575 211.67 0.0175 0.000 103 110 0.13272 104 110 -0.14999 105 109 -0.11075 105 110 0.62807 10 Singlet-A 6.0718 204.20 0.4142 0.000 103 106 0.32837 104 107 -0.31646 104 108 -0.25865 105 107 0.10525 105 110 0.10395 105 111 0.35589 105 112 -0.11625 PT24130S 2023-03-17T00:55:26.000 -101.56869 -101.55325 -24.71350 -24.71320 -24.71296 -19.18465 -19.13467 -19.12407 -14.41299 -14.40032 -14.36505 -10.39333 -10.33481 -10.32600 -10.28652 -10.27637 -10.25932 -10.25798 -10.24713 -10.22846 -10.21404 -10.20465 -10.20361 -10.19944 -10.18266 -10.16030 -9.48344 -9.46776 -7.24796 -7.23837 -7.23788 -7.23233 -7.22253 -7.22240 -1.28742 -1.25286 -1.22499 -1.12808 -1.12139 -1.05170 -1.04239 -0.98097 -0.92041 -0.88949 -0.87814 -0.85151 -0.80911 -0.78646 -0.78444 -0.76182 -0.74622 -0.72744 -0.68769 -0.66963 -0.65393 -0.63999 -0.63232 -0.61173 -0.58762 -0.58390 -0.57815 -0.57304 -0.55848 -0.54978 -0.53475 -0.52564 -0.50926 -0.50420 -0.49554 -0.49322 -0.48566 -0.47561 -0.46337 -0.45850 -0.45824 -0.45684 -0.45067 -0.44549 -0.43890 -0.43156 -0.43034 -0.42285 -0.42155 -0.41548 -0.39909 -0.39736 -0.39539 -0.39462 -0.38766 -0.38226 -0.37731 -0.36849 -0.36035 -0.35918 -0.35306 -0.33718 -0.33207 -0.32283 -0.31979 -0.31470 -0.30780 -0.30418 -0.28180 -0.27009 -0.24790 -0.04923 -0.03908 -0.03082 -0.01581 -0.00466 0.00379 0.01024 0.01079 0.01574 0.01754 0.02150 0.02610 0.02804 0.03623 0.04070 0.04210 0.04687 0.04910 0.05489 0.05973 0.06251 0.06552 0.07003 0.07352 0.07873 0.08180 0.08348 0.08782 0.09048 0.09490 0.09833 0.09874 0.10001 0.10504 0.10623 0.10841 0.11034 0.11152 0.11626 0.11842 0.12537 0.12790 0.13137 0.13362 0.13541 0.13813 0.14121 0.14478 0.14580 0.14798 0.15048 0.15629 0.16094 0.16266 0.16460 0.16727 0.17102 0.17331 0.17396 0.17704 0.18039 0.18448 0.18532 0.18915 0.18996 0.19377 0.19579 0.19775 0.20221 0.20625 0.20860 0.21065 0.21313 0.21371 0.22118 0.22242 0.22515 0.22912 0.23248 0.23623 0.23906 0.24076 0.24499 0.24634 0.24844 0.25376 0.25679 0.25860 0.26055 0.26592 0.26872 0.27218 0.27296 0.27775 0.27943 0.28181 0.28457 0.28787 0.29007 0.29291 0.29582 0.30545 0.31011 0.31205 0.31375 0.31798 0.32184 0.32403 0.32894 0.33209 0.33445 0.33649 0.33995 0.34323 0.34449 0.35046 0.35440 0.35571 0.35728 0.35854 0.36280 0.36858 0.37349 0.37594 0.37832 0.38493 0.38652 0.39215 0.39335 0.40062 0.40309 0.40488 0.41459 0.41543 0.42379 0.42965 0.43176 0.44027 0.44796 0.44944 0.45597 0.45766 0.46332 0.46655 0.46986 0.47388 0.47782 0.48475 0.48903 0.49289 0.49920 0.50729 0.50821 0.51035 0.51878 0.52419 0.53636 0.54068 0.54975 0.55702 0.56196 0.57084 0.57617 0.58394 0.58490 0.58853 0.59361 0.60165 0.60576 0.61294 0.61479 0.62644 0.63289 0.63576 0.63722 0.64461 0.65120 0.66201 0.66232 0.67272 0.67383 0.68028 0.68284 0.68835 0.69820 0.70081 0.70613 0.71100 0.71313 0.71759 0.72684 0.72729 0.73636 0.74159 0.74651 0.75081 0.75790 0.76589 0.76940 0.78055 0.78144 0.79372 0.80257 0.81442 0.82251 0.82965 0.84633 0.84681 0.86061 0.86748 0.87396 0.88101 0.88784 0.89601 0.89688 0.90452 0.90952 0.91591 0.92255 0.93163 0.93748 0.94489 0.94662 0.95731 0.96448 0.96822 0.97408 0.98629 0.99242 1.00187 1.00434 1.00981 1.02016 1.02410 1.02803 1.03074 1.03915 1.04603 1.06622 1.06870 1.07298 1.08205 1.09272 1.09492 1.10250 1.11784 1.12417 1.12578 1.13885 1.14398 1.15198 1.16901 1.17629 1.18392 1.19824 1.20707 1.21104 1.21951 1.22393 1.23725 1.24123 1.24617 1.26101 1.27596 1.28089 1.28832 1.29307 1.29972 1.30389 1.32104 1.32654 1.34412 1.35197 1.36917 1.37890 1.38890 1.39733 1.40613 1.41431 1.41731 1.42363 1.43849 1.44003 1.45875 1.47175 1.47616 1.47821 1.48726 1.49028 1.50160 1.51040 1.52112 1.52476 1.52850 1.54349 1.54592 1.55237 1.57219 1.57696 1.58215 1.59165 1.59487 1.59603 1.60447 1.61001 1.61180 1.61703 1.62720 1.63636 1.64347 1.65341 1.66236 1.66862 1.67146 1.68232 1.68899 1.70060 1.70236 1.71385 1.71848 1.72303 1.73493 1.73794 1.74513 1.77347 1.78349 1.78545 1.79179 1.79945 1.80858 1.81934 1.82065 1.83154 1.84495 1.85152 1.86062 1.87295 1.88412 1.89219 1.90347 1.91334 1.93126 1.93490 1.95794 1.96265 1.97510 1.98512 1.99513 2.00584 2.01363 2.02702 2.04194 2.05067 2.05820 2.07343 2.07959 2.10188 2.11234 2.11896 2.12965 2.13318 2.14033 2.15192 2.16227 2.16801 2.17877 2.19551 2.21396 2.22637 2.24476 2.24795 2.27043 2.27582 2.29251 2.30466 2.31006 2.32890 2.33459 2.33939 2.35547 2.36606 2.37545 2.39766 2.41548 2.42426 2.46459 2.47095 2.48446 2.49029 2.49527 2.50434 2.52620 2.54013 2.54677 2.55897 2.56134 2.57686 2.58153 2.58951 2.60491 2.61277 2.62085 2.63235 2.64442 2.64886 2.65870 2.67777 2.68145 2.69771 2.70586 2.72226 2.73523 2.74211 2.74984 2.76241 2.77365 2.78313 2.79334 2.80196 2.81352 2.81991 2.82892 2.84586 2.85330 2.86028 2.87461 2.88086 2.88361 2.89385 2.90350 2.90927 2.92360 2.93297 2.94136 2.95226 2.96729 2.97906 2.98781 3.00671 3.01168 3.04813 3.05743 3.06556 3.09926 3.12216 3.14400 3.16341 3.17098 3.18390 3.19315 3.22493 3.25110 3.26774 3.27334 3.30901 3.31757 3.34376 3.36519 3.38926 3.42570 3.43552 3.46935 3.52537 3.53474 3.57532 3.58808 3.59580 3.64742 3.65895 3.66995 3.73853 3.75340 3.75871 3.78044 3.78432 3.79226 3.79917 3.80651 3.81767 3.82836 3.83414 3.84009 3.84894 3.86268 3.86722 3.87144 3.91228 3.95516 3.97016 4.00456 4.01730 4.02399 4.05971 4.08706 4.09264 4.11131 4.11196 4.13464 4.15740 4.16193 4.17893 4.21618 4.28472 4.32135 4.61936 4.66075 4.73542 4.83692 4.87111 4.88159 5.03223 5.06906 5.09485 5.09565 5.12483 5.20613 5.26478 5.38366 5.49239 5.62022 5.79747 5.87699 6.32614 6.35371 6.36021 6.37363 6.38866 6.48387 6.58602 6.66917 6.76499 9.78600 9.80919 23.54646 23.62902 23.76113 23.83000 23.86198 23.86273 23.88301 23.90311 23.92818 23.95433 23.98228 23.99584 24.03691 24.08281 24.14983 25.90134 25.93002 26.00802 26.21646 26.64397 26.77982 35.48928 35.54185 35.64307 49.91734 50.00844 50.03658 66.75243 66.80846 66.83207 215.78287 215.80942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.060003 0.449209 -0.158837 -0.101418 -0.111043 0.109125 -0.472962 -0.314830 0.245928 -0.445402 -0.094385 0.116402 -0.479489 -0.496227 0.005086 0.386744 0.382895 -0.219221 0.456223 -0.377194 -0.237487 0.411799 -0.799871 -0.599750 0.013912 -0.651926 0.221568 0.230392 0.196744 0.275327 0.200609 0.266730 0.210799 0.213367 0.200919 0.174473 0.197483 0.170569 0.184389 0.179351 0.00000 -2.5600 -0.9038 2.7927 3.8948 -177.3997 -178.1772 -158.3847 26.0128 3.7792 -5.2763 -6.0792 -6.8567 12.9359 26.0128 3.7792 -5.2763 -128.1812 6.4977 19.3609 -58.4558 19.5876 29.0874 -5.3148 -15.2244 37.9185 -12.2627 -11337.5219 -3074.0301 -1351.0174 134.8511 154.2375 280.6744 19.0184 30.3431 -10.4810 -2395.6766 -2080.8556 -707.9878 -97.6382 43.8415 2.5866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-03-17T00:00:00.000 0 Electronic spectrum carfentrazone-ethyl CONF115 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2190.383634 RMSD=1.648e-10 PG=C01 [X(C15H14Cl2F3N3O3)] 0 -5.1249328897 1.4668254666 -1.5806113693 0 -3.641856763 -2.6161398898 0.4772117077 0 1.2465070101 -2.318791728 1.7017990555 0 6.0674420812 0.2919659338 0.295050277 0 5.6485574606 0.5092009832 -1.8383396275 0 -2.452769235 1.4887647798 1.1804449181 0 3.110801047 -2.1598259477 -0.5843938869 0 -2.5474140295 2.8394570212 -0.6242129511 0 1.7952121088 -0.2791899815 -0.095101479 0 3.9046221167 0.0579071383 -0.4212850143 0 2.0004423537 1.0951606085 0.0076714031 0 -1.8460684535 -0.8609115839 -0.6370327455 0 -2.9705397539 -0.2395011214 -1.4320443769 0 0.5006035794 -0.8353071589 0.0139939226 0 -0.552936025 -0.3484667087 -0.7532446822 0 -3.7935286208 0.7452638346 -0.5742555947 0 2.9453381661 -0.9640554008 -0.3854458099 0 -2.0419805881 -1.908901772 0.2711274721 0 3.2673333564 1.2760904997 -0.1887919903 0 0.2469038009 -1.8647668262 0.9153250095 0 -1.0095507273 -2.424586758 1.0460724293 0 5.273227672 -0.1810906002 -0.715363194 0 3.9592513802 2.5859362385 -0.1626172127 0 -2.8886841607 1.8419324064 -0.0243495817 0 -1.3564027145 2.2670931763 1.7672256891 0 -0.798521606 1.4512281939 2.9086237478 0 -3.6498171183 -1.0037071844 -1.810927437 0 -2.5585893068 0.3021316414 -2.2845303184 0 -0.362333918 0.4629524125 -1.4448416161 0 -4.2840560794 0.2348194267 0.2502814951 0 -1.1704730434 -3.2257425567 1.7547567825 0 5.452498261 -1.2440795571 -0.8596248759 0 4.4501148579 2.7792842124 -1.1191907976 0 4.7213771506 2.5997302767 0.6199634817 0 3.2293727992 3.3704233301 0.0324394138 0 -0.6140050418 2.4421354484 0.9884421418 0 -1.7664777557 3.2237977422 2.0948690282 0 -1.5579363823 1.2728270662 3.6735373199 0 -0.4241751106 0.4901681673 2.5479966214 0 0.0310856745 1.9967713254 3.3654063789 Gaussian 16 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H14Cl2F3N3O3)] 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 0 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1249,1.4668,-1.5806;-3.6419,-2.6161,.4772;1.2465,-2.3188,1.7018;6.0674,.292,.295;5.6486,.5092,-1.8383;-2.4528,1.4888,1.1804;3.1108,-2.1598,-.5844;-2.5474,2.8395,-.6242;1.7952,-.2792,-.0951;3.9046,.0579,-.4213;2.0004,1.0952,.0077;-1.8461,-.8609,-.637;-2.9705,-.2395,-1.432;.5006,-.8353,.014;-.5529,-.3485,-.7532;-3.7935,.7453,-.5743;2.9453,-.9641,-.3854;-2.042,-1.9089,.2711;3.2673,1.2761,-.1888;.2469,-1.8648,.9153;-1.0096,-2.4246,1.0461;5.2732,-.1811,-.7154;3.9593,2.5859,-.1626;-2.8887,1.8419,-.0244;-1.3564,2.2671,1.7672;-.7985,1.4512,2.9086;-3.6498,-1.0037,-1.8109;-2.5586,.3021,-2.2845;-.3623,.463,-1.4448;-4.2841,.2348,.2503;-1.1705,-3.2257,1.7548;5.4525,-1.2441,-.8596;4.4501,2.7793,-1.1192;4.7214,2.5997,.62;3.2294,3.3704,.0324;-.614,2.4421,.9884;-1.7665,3.2238,2.0949;-1.5579,1.2728,3.6735;-.4242,.4902,2.548;.0311,1.9968,3.3654; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/carfentrazone-ethyl/gauss #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 carfentrazone-ethyl CONF115 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 38 39 40 35 35 19 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 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 3 3 1 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 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 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 1312 A 1156 A 1156 1696 1312 105 105 2799.5410296185 40 40 40 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 -0.0515360010 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.806741 0.000000 8.105576 5.048181 0.000000 11.409104 10.137098 5.660072 0.000000 10.819037 10.071809 6.317292 2.184950 0.000000 3.842443 4.331132 5.334224 8.649292 8.700810 0.000000 9.053859 6.850811 2.954241 3.940359 3.890539 6.883327 0.000000 3.072852 5.672255 6.812613 9.030532 8.606866 2.256129 7.550484 0.000000 7.289974 5.945637 2.773068 4.327862 4.302175 4.774728 2.346694 5.372552 0.000000 9.212055 8.056498 4.149911 2.290351 2.291947 6.710389 2.361164 7.029009 2.160935 0.000000 7.309702 6.769768 3.885043 4.155502 4.130357 4.621841 3.489753 4.911705 1.393385 2.210384 0.000000 4.130333 2.747221 4.142411 8.051183 7.712961 3.031879 5.124500 3.766268 3.727065 5.827625 4.363199 0.000000 2.752278 3.121592 5.650479 9.216856 8.661089 3.174916 6.433418 3.211170 4.949887 6.955425 5.344602 1.510838 0.000000 6.284047 4.532760 2.367654 5.686777 5.633850 3.935013 2.987566 4.816805 1.413216 3.546074 2.444639 2.435439 3.807210 0.000000 4.988284 4.024649 3.625937 6.733386 6.353861 3.274743 4.090538 3.762639 2.439621 4.488336 3.030313 1.395814 2.513454 1.391264 0.000000 1.818252 3.525283 6.322248 9.909587 9.529251 2.330108 7.490622 2.437405 5.702027 7.730290 5.833624 2.525142 1.543656 4.613438 3.424868 0.000000 8.512748 6.845780 3.012960 3.433394 3.404230 6.132528 1.223448 6.685360 1.369719 1.402112 2.299509 4.799116 6.051277 2.480495 3.571015 6.954836 0.000000 4.932450 1.761323 3.609568 8.402805 8.333154 3.541150 5.229344 4.858396 4.184989 6.301576 5.043311 1.400507 2.559280 2.771905 2.387792 3.290469 5.118317 0.000000 8.509035 7.958010 4.536656 3.007194 2.996557 5.885543 3.462156 6.036969 2.143552 1.394332 1.294738 5.560088 6.538636 3.486247 4.189541 7.091271 2.271697 6.208423 0.000000 6.796016 3.984842 1.350513 6.238181 6.511241 4.313316 3.246248 5.684022 2.435626 4.343052 3.558076 2.792503 4.301578 1.391599 2.392286 5.035494 3.128072 2.378220 4.495226 0.000000 6.243311 2.699876 2.351801 7.617580 7.826707 4.173159 4.439123 5.732803 3.711024 5.697807 4.746257 2.444930 3.842023 2.423131 2.785016 4.519286 4.452364 1.390101 5.788924 1.381728 0.000000 10.563429 9.318285 5.160128 1.369487 1.370566 8.128563 2.934048 8.384179 3.534252 1.420100 3.586463 7.152109 8.275068 4.872156 5.828691 9.115049 2.478094 7.580948 2.534614 5.545975 6.899945 0.000000 9.262047 9.232975 5.906893 3.149004 3.158264 6.642410 4.839424 6.527943 3.591180 2.541815 2.467457 6.768129 7.590556 4.868094 5.414739 7.978917 3.698664 7.510425 1.481598 5.895103 7.159278 3.112635 0.000000 2.750175 4.548982 6.114820 9.094867 8.828999 1.329014 7.233363 1.212995 5.142281 7.034864 4.945933 2.961046 2.514094 4.319300 3.284030 1.524409 6.483809 3.856549 6.184155 4.945151 4.783318 8.437235 6.889621 0.000000 5.103946 5.543771 5.273496 7.821886 8.072159 1.467013 6.714435 2.732231 4.459204 6.111339 3.967098 3.975506 4.373075 4.018356 3.720146 3.706492 5.794764 4.488570 5.117326 4.513158 4.759436 7.490584 5.664109 2.395494 0.000000 6.234686 5.526283 4.455515 7.437480 8.061384 2.392602 6.365822 4.179323 4.329453 5.928676 4.046790 4.360622 5.139808 3.910863 4.087603 4.647462 5.540846 4.448938 5.114277 4.007740 4.305296 7.256989 5.775508 3.622673 1.509853 0.000000 2.886615 2.799211 6.167875 10.026916 9.420691 4.073530 6.967564 4.170551 5.754766 7.754204 6.295870 2.156833 1.090404 4.537035 3.337470 2.146837 6.747566 2.781990 7.461620 4.833044 4.141540 9.027607 8.573237 3.445120 5.362934 6.035790 0.000000 2.904846 4.161370 6.102362 9.003486 8.221875 3.664062 6.410436 3.032293 4.907863 6.730857 5.164093 2.138832 1.090780 3.991947 2.605908 2.155570 5.958437 3.418617 6.267543 4.775491 4.574651 8.002071 7.224993 2.754699 4.660800 5.602420 1.766435 0.000000 4.869142 4.891868 4.497535 6.663218 6.023935 3.509179 4.436440 3.331033 2.650958 4.406659 2.844678 2.146308 2.701174 2.135027 1.083068 3.551157 3.754912 3.375123 3.925983 3.370435 3.868000 5.718958 4.982696 3.209646 3.815819 4.485489 3.618377 2.356794 0.000000 2.361585 2.931192 6.262185 10.351753 10.153543 2.406490 7.817603 3.250354 6.110728 8.218075 6.347753 2.816334 2.186441 4.908561 3.907498 1.086753 7.355650 3.102076 7.635477 5.037871 4.292797 9.614943 8.581978 2.145996 3.873295 4.549218 2.486924 3.067089 4.278480 0.000000 6.984456 2.848065 2.582084 8.178779 8.565006 4.919420 4.993707 6.658987 4.571590 6.424493 5.637128 3.430672 4.723725 3.396606 3.866541 5.298454 5.160969 2.166737 6.613472 2.136787 1.081656 7.542723 7.985362 5.639042 5.495996 4.831543 4.878390 5.539730 4.949443 4.892171 0.000000 10.943074 9.293921 5.040462 2.017639 2.017502 8.609505 2.529405 8.984948 3.858918 2.069597 4.259218 7.312007 8.502024 5.044954 6.072782 9.461920 2.566926 7.608403 3.402384 5.534791 6.839836 1.087610 4.169488 8.932887 8.098754 7.780722 9.155048 8.282430 6.088408 9.910576 7.390922 0.000000 9.675588 9.855917 6.649170 3.286727 2.665843 7.389423 5.145345 7.015272 4.177503 2.861910 3.179149 7.288719 8.017297 5.472478 5.911621 8.508340 4.100649 8.127692 2.127018 6.585852 7.847075 3.099098 1.092412 7.478989 6.504567 6.747978 8.966517 7.524376 5.350804 9.199755 8.712688 4.154468 0.000000 10.152626 9.857452 6.118574 2.691326 3.357563 7.281261 5.166992 7.378399 4.166766 2.865685 3.168930 7.529105 8.452074 5.475547 6.196446 8.795955 4.106791 8.135875 2.126112 6.327708 7.633405 3.133784 1.092455 7.674792 6.194051 6.084924 9.432438 8.167800 5.888409 9.318117 8.362882 4.183132 1.769316 0.000000 8.718947 9.124174 6.251855 4.195295 4.187942 6.094694 5.565806 5.838183 3.923361 3.410952 2.586060 6.641724 7.322239 5.013451 5.362211 7.522013 4.363830 7.464276 2.106327 6.089485 7.251073 4.165309 1.089123 6.306356 5.025551 5.308454 8.357887 6.948616 4.851402 8.144390 8.113842 5.199202 1.779300 1.779109 0.000000 5.282020 5.917381 5.161086 7.053067 7.137690 2.080104 6.125850 2.548841 3.792625 5.299987 3.100256 3.882044 4.313141 3.596322 3.290086 3.928202 5.114551 4.635211 4.220229 4.392712 4.883110 6.666617 4.718081 2.561280 1.090091 2.168650 5.378332 4.367307 3.146645 4.345849 5.746454 7.335257 5.495552 5.350413 4.067827 0.000000 5.279709 6.343401 6.320829 8.556009 8.821673 2.077861 7.742719 2.854993 5.454588 6.965290 4.803871 4.914720 5.087565 5.093725 4.727104 4.168488 6.774311 5.454039 5.860710 5.598082 5.794580 8.309520 6.187656 2.767668 1.091236 2.177416 6.055907 5.323787 4.703556 4.321423 6.485944 8.989137 7.012403 6.682594 5.406814 1.778586 0.000000 6.353517 5.448237 4.965116 8.397777 9.104805 2.657605 7.190980 4.680177 5.277784 6.934201 5.111966 4.818389 5.509043 4.698305 4.820272 4.829072 6.462079 4.683384 6.180682 4.550789 4.568935 8.248705 6.846875 3.971037 2.159446 1.092534 6.295866 6.118997 5.318192 4.497540 4.906014 8.719551 7.831752 7.107374 6.369916 3.077016 2.518327 0.000000 6.332171 4.928567 3.376016 6.874311 7.491221 2.642459 5.415754 4.482211 3.536037 5.267065 3.563431 3.740536 4.780912 3.005540 3.408531 4.600660 4.698241 3.681978 4.662073 2.943074 3.330801 6.600038 5.563641 3.810254 2.153164 1.092622 5.624647 5.286246 3.993410 4.499264 3.872232 7.011048 6.515138 5.885939 5.288886 2.505678 3.078934 1.778992 0.000000 7.164388 6.565906 4.782146 6.983627 7.800502 3.346888 6.508677 4.824504 4.501917 5.753478 3.995704 5.263989 6.084916 4.412831 4.775407 5.631597 5.597165 5.396892 4.860556 4.578313 5.100063 6.991124 5.312678 4.476547 2.133631 1.092939 7.024696 6.442050 5.064175 5.606151 5.595765 7.599060 6.344427 5.468076 4.819194 2.502888 2.520138 1.773142 1.773492 0.000000 C15H14Cl2F3N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1288,-1.631,-1.382;3.6314,2.7177,.015;-1.2426,2.5866,1.3232;-6.0548,-.247,.4015;-5.6542,-.7986,-1.6744;2.483,-1.2306,1.3755;-3.127,2.053,-.8885;2.5718,-2.8509,-.1919;-1.7913,.2832,-.12;-3.9008,-.1157,-.3659;-1.9842,-1.0586,.2025;1.8398,.7954,-.7864;2.9618,.0628,-1.4842;-.5004,.8582,-.1147;.5499,.2624,-.8057;3.801,-.7672,-.4893;-2.9497,.9053,-.5035;2.0355,1.976,-.0588;-3.2513,-1.277,.0508;-.2467,2.0198,.6085;1.0062,2.6017,.6351;-5.2741,.0643,-.6797;-3.9321,-2.5705,.2926;2.9105,-1.7682,.2378;1.3987,-1.9128,2.0904;.8449,-.9292,3.0932;3.6311,.7614,-1.9871;2.5463,-.6104,-2.2351;.3595,-.6501,-1.3572;4.295,-.1286,.2381;1.1672,3.5066,1.2054;-5.4635,1.0895,-.9895;-4.4303,-2.917,-.6157;-4.6866,-2.4645,1.0754;-3.1939,-3.309,.6023;.6505,-2.2146,1.3574;1.8198,-2.8023,2.5618;1.61,-.6262,3.8118;.4592,-.0404,2.5881;.0242,-1.4006,3.6398; 0.3008425 0.0956929 0.0845373 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= 1156 RedAO= T EigKep= 1.85D-06 NBF= 1156 NBsUse= 1151 1.00D-06 EigRej= 8.15D-07 NBFU= 1151 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= 1276 1276 1276 1276 1276 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2190.38729488192 -2190.47639727555 -0.089102393624 -2190.47635863020 0.000038645351 -2190.47701647629 -0.000657846099 -2190.47709833491 -0.000081858620 -2190.47710312753 -0.000004792615 -2190.47710409298 -0.000000965455 -2190.47710413212 -0.000000039141 -2190.47710414037 -0.000000008245 -2190.47710414122 -0.000000000853 -2190.47710414127 -0.000000000052 -2190.47710414122 0.000000000050 -2190.47710414 12 2.183083807400e+03 -1.076286288865e+04 3.589797099590e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321155944 LenY= 11319433288 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. PT20680.500S 2023-03-17T01:39:19.000 -101.56632 -101.55143 -24.71228 -24.71208 -24.71179 -19.18351 -19.13241 -19.12191 -14.41053 -14.39728 -14.36295 -10.38896 -10.33057 -10.32210 -10.28332 -10.27345 -10.25658 -10.25549 -10.24399 -10.22653 -10.21154 -10.20193 -10.20116 -10.19727 -10.18086 -10.15886 -9.48121 -9.46622 -7.24500 -7.23652 -7.23602 -7.23008 -7.22132 -7.22122 -1.28268 -1.24928 -1.22136 -1.12373 -1.11658 -1.04704 -1.03828 -0.97703 -0.91687 -0.88580 -0.87522 -0.84824 -0.80662 -0.78420 -0.78156 -0.75884 -0.74396 -0.72482 -0.68562 -0.66644 -0.65124 -0.63687 -0.63014 -0.60932 -0.58435 -0.58133 -0.57564 -0.57097 -0.55573 -0.54729 -0.53210 -0.52353 -0.50791 -0.50236 -0.49419 -0.49142 -0.48347 -0.47335 -0.46137 -0.45709 -0.45646 -0.45570 -0.44858 -0.44344 -0.43719 -0.43065 -0.42930 -0.42155 -0.42015 -0.41412 -0.39808 -0.39581 -0.39400 -0.39325 -0.38594 -0.38043 -0.37581 -0.36756 -0.35938 -0.35811 -0.35139 -0.33588 -0.33079 -0.32198 -0.31906 -0.31415 -0.30613 -0.30281 -0.28060 -0.26872 -0.24640 -0.04900 -0.03858 -0.02954 -0.01503 -0.00518 0.00243 0.00971 0.01048 0.01493 0.01758 0.02080 0.02577 0.02706 0.03562 0.03991 0.04111 0.04515 0.04865 0.05360 0.05862 0.06115 0.06382 0.06835 0.07115 0.07727 0.08008 0.08203 0.08523 0.08841 0.09292 0.09655 0.09713 0.09894 0.10294 0.10412 0.10688 0.10789 0.10996 0.11516 0.11627 0.12334 0.12514 0.12754 0.13129 0.13322 0.13743 0.13833 0.14035 0.14373 0.14442 0.14794 0.15286 0.15705 0.15990 0.16067 0.16445 0.16670 0.17067 0.17219 0.17289 0.17758 0.18129 0.18337 0.18453 0.18685 0.19001 0.19161 0.19443 0.19689 0.20172 0.20289 0.20538 0.20823 0.21245 0.21355 0.21750 0.21951 0.22136 0.22809 0.22846 0.23139 0.23315 0.23902 0.24019 0.24368 0.24746 0.24770 0.24978 0.25322 0.25482 0.26093 0.26282 0.26620 0.26822 0.27031 0.27286 0.27696 0.27766 0.28245 0.28551 0.29159 0.29174 0.29460 0.29954 0.29986 0.30116 0.30580 0.30919 0.31114 0.31345 0.31654 0.31849 0.32123 0.32595 0.32815 0.32904 0.33122 0.33193 0.33641 0.33832 0.34338 0.34372 0.34748 0.35099 0.35291 0.35595 0.36122 0.36382 0.36639 0.36971 0.37020 0.37157 0.37606 0.37914 0.37961 0.38455 0.38785 0.39126 0.39386 0.39731 0.40177 0.40640 0.40933 0.40986 0.41200 0.41380 0.41530 0.42102 0.42499 0.42872 0.43249 0.43825 0.44211 0.44493 0.44877 0.44993 0.45259 0.45636 0.45990 0.46501 0.46979 0.47346 0.47802 0.47936 0.48330 0.48863 0.49101 0.49624 0.50042 0.50513 0.51245 0.51368 0.51890 0.52121 0.52947 0.53097 0.53652 0.54063 0.54335 0.54992 0.55520 0.55701 0.56042 0.56498 0.57146 0.57507 0.57713 0.58180 0.58385 0.59021 0.59300 0.59684 0.60177 0.60557 0.60701 0.60925 0.61224 0.61809 0.62165 0.62441 0.62618 0.63066 0.63230 0.63935 0.64521 0.64865 0.65387 0.65572 0.66204 0.66441 0.66502 0.66846 0.67146 0.67783 0.68382 0.68822 0.69224 0.69589 0.69996 0.70016 0.70855 0.71027 0.71256 0.71585 0.71720 0.72360 0.72578 0.72949 0.73100 0.74435 0.74655 0.75093 0.75384 0.76230 0.76644 0.76844 0.77247 0.77871 0.78711 0.78902 0.79221 0.80105 0.80497 0.80748 0.81918 0.82085 0.82393 0.83080 0.83267 0.83867 0.83908 0.84680 0.85422 0.85862 0.86562 0.87120 0.87291 0.87949 0.88545 0.89046 0.89154 0.89729 0.90687 0.91512 0.91848 0.92507 0.93172 0.93826 0.93994 0.94616 0.95554 0.95912 0.96360 0.96594 0.97165 0.97954 0.97972 0.99444 1.00363 1.00595 1.00962 1.01666 1.01991 1.02417 1.02897 1.03017 1.03766 1.04391 1.04871 1.05521 1.05894 1.06006 1.06335 1.06822 1.07288 1.08363 1.08889 1.09045 1.09757 1.10199 1.10662 1.10915 1.11601 1.12000 1.12318 1.12338 1.13202 1.13408 1.14170 1.14434 1.15008 1.15066 1.15635 1.16122 1.16185 1.16630 1.17175 1.17285 1.17800 1.18087 1.18810 1.19384 1.19869 1.20539 1.21001 1.21255 1.21356 1.21915 1.22777 1.23303 1.23494 1.23925 1.24127 1.24802 1.25253 1.25502 1.25944 1.26410 1.26689 1.27583 1.28032 1.28299 1.28646 1.29137 1.29641 1.29934 1.30206 1.30458 1.30866 1.31249 1.31639 1.31846 1.31998 1.32961 1.33457 1.34079 1.34378 1.34908 1.35280 1.35958 1.36385 1.36544 1.37245 1.37509 1.37990 1.38228 1.38862 1.39157 1.39558 1.39755 1.40396 1.40976 1.41341 1.41573 1.42270 1.42572 1.42747 1.43654 1.44000 1.44303 1.44736 1.45167 1.45669 1.45829 1.46674 1.47485 1.47976 1.48744 1.49303 1.49448 1.50159 1.50372 1.51007 1.51567 1.52325 1.52577 1.53100 1.53856 1.54213 1.54448 1.54946 1.56136 1.56272 1.56584 1.57674 1.58240 1.59507 1.59558 1.60385 1.60606 1.61179 1.61715 1.62446 1.63356 1.63937 1.65064 1.66179 1.66487 1.66871 1.67858 1.68351 1.68844 1.69668 1.70629 1.71081 1.71395 1.72723 1.73162 1.73474 1.74951 1.75361 1.75898 1.76837 1.77859 1.77966 1.78714 1.79307 1.80082 1.81390 1.81753 1.81931 1.83314 1.84414 1.85275 1.85554 1.86245 1.86933 1.87694 1.88897 1.89649 1.90617 1.91268 1.92003 1.92245 1.93377 1.94215 1.95640 1.96199 1.96699 1.97938 1.98045 1.99740 1.99960 2.00167 2.01059 2.01818 2.03058 2.03817 2.04962 2.05362 2.06084 2.06922 2.07599 2.08926 2.09016 2.09479 2.09902 2.10685 2.11572 2.12145 2.13015 2.14032 2.14102 2.14615 2.15376 2.15813 2.16158 2.16969 2.18708 2.19127 2.20257 2.20529 2.20922 2.21837 2.22466 2.23198 2.24081 2.24887 2.25730 2.26136 2.26893 2.27493 2.28284 2.29255 2.29917 2.31067 2.32353 2.33032 2.33283 2.35262 2.35483 2.35918 2.36196 2.38544 2.39175 2.39486 2.40709 2.41396 2.42833 2.43671 2.44476 2.44732 2.45662 2.46850 2.47781 2.49735 2.50203 2.51835 2.52442 2.53678 2.55257 2.55884 2.56361 2.59455 2.61787 2.62693 2.63440 2.63702 2.64324 2.66257 2.67014 2.67344 2.69160 2.70776 2.72026 2.72641 2.74981 2.75656 2.76101 2.77014 2.77391 2.78907 2.81885 2.82724 2.83353 2.84686 2.85096 2.85687 2.85934 2.87098 2.87665 2.88448 2.89209 2.89668 2.90326 2.91339 2.91693 2.92313 2.93188 2.93696 2.95099 2.95821 2.96617 2.97882 2.98070 2.98226 2.99306 3.00120 3.00715 3.01623 3.02908 3.03463 3.04051 3.05302 3.05391 3.06131 3.06603 3.08618 3.09817 3.10093 3.10262 3.11105 3.11807 3.12030 3.13259 3.13946 3.14426 3.16169 3.16935 3.17734 3.18552 3.18874 3.19531 3.19687 3.20395 3.21047 3.21287 3.23033 3.24173 3.24663 3.24986 3.25447 3.25966 3.26316 3.26693 3.27438 3.28751 3.28971 3.29902 3.31362 3.32104 3.32769 3.33382 3.34226 3.35418 3.36097 3.36860 3.37883 3.38405 3.39510 3.40270 3.41002 3.41940 3.42218 3.44996 3.45797 3.45941 3.47136 3.47896 3.48373 3.49368 3.50187 3.50619 3.52229 3.53270 3.53617 3.53951 3.54746 3.55279 3.56503 3.57770 3.59002 3.60264 3.61068 3.62144 3.62334 3.63345 3.63785 3.64767 3.65913 3.66803 3.67661 3.68756 3.69052 3.70506 3.72399 3.72860 3.73967 3.74740 3.75788 3.77067 3.78338 3.79183 3.80630 3.81443 3.82308 3.83879 3.85104 3.85146 3.86907 3.88644 3.89040 3.91125 3.91511 3.91890 3.94222 3.95182 3.96154 3.97209 3.98176 3.98708 3.99304 4.02778 4.05215 4.06061 4.07146 4.07683 4.08222 4.09004 4.11793 4.12451 4.13435 4.14197 4.14827 4.16524 4.18029 4.18222 4.18883 4.20835 4.22628 4.23322 4.24006 4.26221 4.27388 4.28825 4.30015 4.30883 4.31858 4.32269 4.32958 4.33265 4.34520 4.34936 4.35322 4.35627 4.36111 4.37993 4.38623 4.39134 4.40194 4.40465 4.43574 4.44035 4.44167 4.44443 4.46469 4.47365 4.48051 4.49225 4.50269 4.50935 4.52771 4.53971 4.54994 4.55202 4.56319 4.57320 4.58113 4.59909 4.61599 4.61717 4.63124 4.63582 4.64930 4.66241 4.66587 4.66993 4.68306 4.69155 4.69442 4.70124 4.70610 4.71157 4.72086 4.72900 4.73682 4.75082 4.75358 4.76594 4.77720 4.77900 4.79088 4.80360 4.81499 4.82361 4.83920 4.86306 4.86835 4.88525 4.89431 4.92652 4.94708 4.96214 4.97229 5.00716 5.03948 5.05166 5.07640 5.08231 5.09667 5.10778 5.11252 5.12327 5.15081 5.15259 5.18083 5.18396 5.19531 5.19960 5.21449 5.22373 5.24996 5.26870 5.27698 5.27932 5.29308 5.29383 5.32383 5.33831 5.34300 5.36262 5.38725 5.39113 5.40455 5.41145 5.45421 5.45717 5.51037 5.52196 5.55313 5.56861 5.57578 5.58574 5.59860 5.62127 5.62897 5.63248 5.65927 5.67558 5.70921 5.71053 5.73906 5.77064 5.77574 5.78964 5.79689 5.80038 5.80458 5.81914 5.85639 5.87391 5.89116 5.91359 5.92087 6.00860 6.03928 6.06376 6.10250 6.11345 6.15354 6.28488 6.34084 6.34474 6.34920 6.36549 6.44527 6.47321 6.47958 6.48866 6.52349 6.53496 6.55478 6.59387 6.60137 6.60548 6.62317 6.62622 6.63429 6.63894 6.66180 6.73347 6.73832 6.73961 6.75028 6.75339 6.83115 6.88215 6.89330 6.89684 6.90132 6.93390 6.94312 6.95399 6.96880 7.06476 7.10303 7.10451 7.14459 7.15716 7.16081 7.17677 7.18685 7.21034 7.23213 7.24041 7.26926 7.27802 7.30100 7.31334 7.32508 7.33614 7.34921 7.36145 7.36251 7.37073 7.39431 7.40500 7.42564 7.43452 7.44721 7.45659 7.46118 7.47303 7.48211 7.48854 7.50573 7.52724 7.54581 7.56981 7.60090 7.60760 7.61798 7.64380 7.66474 7.67872 7.71685 7.73037 7.76144 7.78719 7.80091 7.82093 7.83344 7.85407 7.87470 7.88695 7.91077 7.91879 7.94051 7.94578 7.96553 7.97429 8.01168 8.02377 8.05849 8.11152 8.16304 8.17786 8.21165 8.21495 8.24858 8.29611 8.31370 8.31497 8.32500 8.34309 8.35056 8.40002 8.41247 8.44870 8.45371 8.53395 8.56832 8.70008 8.74407 8.93898 8.95968 9.35666 10.05741 10.08936 10.19635 10.45722 10.49131 10.53468 10.62551 10.66606 10.69294 10.77033 10.81509 11.05850 11.10003 11.29287 11.39737 11.52115 12.23653 14.38552 14.39774 14.43663 14.44083 14.45036 14.45556 14.56466 14.67191 14.67955 14.76663 14.86338 14.93706 15.08572 15.08615 15.23594 19.28648 19.31222 19.31987 19.33876 19.34914 19.37222 19.38534 19.39376 19.40283 19.43354 19.46205 19.49665 19.68754 19.76122 19.79889 24.13301 24.26269 24.33412 24.41573 24.45591 24.48349 24.53128 24.96634 24.98603 25.08561 25.12002 25.21629 25.35578 25.42718 25.78689 26.19377 26.26513 26.65445 27.14037 28.24397 28.40293 36.09939 36.22868 36.28994 50.26109 50.46513 50.47852 66.99868 67.01600 67.05565 216.09154 216.11291 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.455287 -0.601938 -0.575988 -0.428806 -0.443748 -0.374364 -0.888306 -0.811573 -0.518174 -1.084882 -0.696877 0.629203 -0.220683 0.330476 -0.456759 -0.062720 1.353889 0.674206 1.066719 0.367497 -0.491960 1.177376 -0.585956 0.862957 0.184731 -0.605439 0.187343 0.179209 0.190099 0.196966 0.177726 0.218869 0.197926 0.197877 0.178833 0.185978 0.161816 0.163638 0.254892 0.165234 -0.00000 -2.6637 -0.8716 2.8509 3.9978 -176.0859 -177.6633 -157.5313 26.1471 3.7750 -5.0449 -5.6590 -7.2365 12.8955 26.1471 3.7750 -5.0449 -135.1079 7.5100 18.9140 -58.8541 16.9128 30.0985 -6.3152 -14.7688 37.1767 -13.4813 -11257.5928 -3065.3208 -1346.8177 148.3759 155.4336 276.5155 20.2310 32.6886 -8.9886 -2389.0372 -2066.9746 -706.2534 -93.9339 42.9788 3.9201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-03-17T00:00:00.000 0 Single Point carfentrazone-ethyl CONF115 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2190.4771041 RMSD=4.063e-09 Dipole=1.0621114,0.5084673,1.0427446 Quadrupole=-4.0053925,-4.1318561,8.1372486,18.8007449,-5.7038454,5.7849648 PG=C01 [X(C15H14Cl2F3N3O3)] 0 -5.1249328897 1.4668254666 -1.5806113693 0 -3.641856763 -2.6161398898 0.4772117077 0 1.2465070101 -2.318791728 1.7017990555 0 6.0674420812 0.2919659338 0.295050277 0 5.6485574606 0.5092009832 -1.8383396275 0 -2.452769235 1.4887647798 1.1804449181 0 3.110801047 -2.1598259477 -0.5843938869 0 -2.5474140295 2.8394570212 -0.6242129511 0 1.7952121088 -0.2791899815 -0.095101479 0 3.9046221167 0.0579071383 -0.4212850143 0 2.0004423537 1.0951606085 0.0076714031 0 -1.8460684535 -0.8609115839 -0.6370327455 0 -2.9705397539 -0.2395011214 -1.4320443769 0 0.5006035794 -0.8353071589 0.0139939226 0 -0.552936025 -0.3484667087 -0.7532446822 0 -3.7935286208 0.7452638346 -0.5742555947 0 2.9453381661 -0.9640554008 -0.3854458099 0 -2.0419805881 -1.908901772 0.2711274721 0 3.2673333564 1.2760904997 -0.1887919903 0 0.2469038009 -1.8647668262 0.9153250095 0 -1.0095507273 -2.424586758 1.0460724293 0 5.273227672 -0.1810906002 -0.715363194 0 3.9592513802 2.5859362385 -0.1626172127 0 -2.8886841607 1.8419324064 -0.0243495817 0 -1.3564027145 2.2670931763 1.7672256891 0 -0.798521606 1.4512281939 2.9086237478 0 -3.6498171183 -1.0037071844 -1.810927437 0 -2.5585893068 0.3021316414 -2.2845303184 0 -0.362333918 0.4629524125 -1.4448416161 0 -4.2840560794 0.2348194267 0.2502814951 0 -1.1704730434 -3.2257425567 1.7547567825 0 5.452498261 -1.2440795571 -0.8596248759 0 4.4501148579 2.7792842124 -1.1191907976 0 4.7213771506 2.5997302767 0.6199634817 0 3.2293727992 3.3704233301 0.0324394138 0 -0.6140050418 2.4421354484 0.9884421418 0 -1.7664777557 3.2237977422 2.0948690282 0 -1.5579363823 1.2728270662 3.6735373199 0 -0.4241751106 0.4901681673 2.5479966214 0 0.0310856745 1.9967713254 3.3654063789