Gaussian 16 GINC-ESTREMERA APULGAR Optimization furametpyr CONF25 water EM64L-G16RevC.01 13-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 88 88 634 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C17H20ClN3O2)] C1[X(C17H20ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.65379999999976 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1287,-1.6896,-.9095;-3.7934,1.6801,-.4298;2.0446,.1178,-2.6474;.0627,-.0407,-1.6037;3.6289,-.2155,1.2403;2.7847,.6783,1.7648;-4.0667,.7616,.6344;-2.8348,-.0997,.6765;-2.6496,1.3136,-1.1929;-2.0061,.2299,-.3779;-5.309,-.0621,.3105;-4.2612,1.5531,1.9191;-.7823,-.4063,-.5403;-2.4832,-1.0739,1.5937;-3.0584,.8747,-2.5915;-.4355,-1.4148,.3567;-1.2721,-1.732,1.4178;1.4153,.0622,-1.5996;2.1021,.1259,-.3015;1.8518,.8943,.8583;3.2629,-.5531,.001;.7493,1.8577,1.1161;4.7596,-.713,1.99;-1.9947,2.1899,-1.2747;-5.5136,-.7772,1.1084;-5.1843,-.6244,-.6157;-6.1858,.5795,.2071;-3.3776,2.1465,2.1572;-4.4527,.8845,2.759;-5.116,2.2263,1.835;-3.1282,-1.3254,2.4263;-3.6469,1.6535,-3.0773;-2.1893,.6983,-3.227;-3.6483,-.0422,-2.5685;.4897,-1.9601,.2302;-.9754,-2.5107,2.1075;-.3592,.0489,-2.5181;-.1404,1.3527,1.4966;1.0531,2.5934,1.8589;.4635,2.3916,.211;5.693,-.4982,1.4743;4.7675,-.2131,2.9523;4.6758,-1.7856,2.1515; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4008024/Gau-19386.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4008024/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/furametpyr/water/CONF2 #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 furametpyr CONF25 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 41 42 43 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 7 9 18 13 18 37 6 21 23 20 8 11 12 10 14 10 15 24 13 25 26 27 28 29 30 16 17 31 32 33 34 17 35 36 19 20 21 22 38 39 40 41 42 43 1.6942 1.4321 1.423 1.2235 1.4066 1.3565 1.011 1.3366 1.3356 1.4451 1.3186 1.5036 1.5254 1.5215 1.381 1.3835 1.5009 1.5218 1.0971 1.3889 1.0907 1.0907 1.0914 1.0906 1.0904 1.0913 1.3935 1.3895 1.0828 1.0903 1.091 1.0905 1.3879 1.0814 1.0817 1.47 1.4136 1.3784 1.4866 1.0914 1.0887 1.0891 1.0877 1.0845 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 13 13 18 6 6 21 5 2 2 2 8 8 11 7 7 10 2 2 2 10 10 15 8 8 9 7 7 7 25 25 26 7 7 7 28 28 29 4 4 10 8 8 17 9 9 9 32 32 33 13 13 17 14 14 16 3 3 4 18 18 20 6 6 19 1 1 5 20 20 20 38 38 39 5 5 5 41 41 42 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 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 9 18 37 37 21 23 23 20 8 11 12 11 12 12 10 14 14 10 15 24 15 24 24 9 13 13 25 26 27 26 27 27 28 29 30 29 30 30 10 16 16 17 31 31 32 33 34 33 34 34 17 35 35 16 36 36 4 19 19 20 21 21 19 22 22 5 19 19 38 39 40 39 40 40 41 42 43 42 43 43 112.7452 128.0601 117.1329 114.3369 111.1045 121.3897 127.5024 106.6554 103.4062 110.1247 108.5527 111.3394 112.2718 110.8596 109.4843 129.0621 121.4437 103.8539 110.5606 108.3048 113.954 111.1821 108.7923 109.2441 120.5809 130.1706 110.574 111.4401 110.9118 107.7402 107.7059 108.3269 111.3367 110.7222 110.8495 107.9253 108.4043 107.4613 119.9118 121.6855 118.3953 118.107 121.4573 120.4355 110.3943 111.591 111.6152 106.6102 108.5426 107.8981 120.4961 120.1728 119.331 120.9252 119.9503 119.1212 120.9173 120.9253 118.1508 131.7089 124.4653 103.7013 110.4696 120.7736 128.744 121.8835 130.0088 108.051 111.4144 110.4403 111.6063 107.594 107.6206 107.9963 110.9453 107.896 110.8615 108.8723 109.3455 108.8638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 9 9 9 7 7 7 18 18 37 37 13 13 37 37 21 23 6 6 23 23 6 6 6 21 21 21 5 5 2 2 11 11 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 7 7 14 14 7 7 10 10 2 2 15 15 24 24 2 2 2 10 10 10 24 24 24 8 8 9 9 4 4 10 10 8 8 31 31 13 13 35 35 3 3 4 4 18 18 21 21 18 18 20 20 6 6 6 19 19 19 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 9 9 9 13 13 13 13 18 18 18 18 6 6 21 21 21 21 23 23 23 23 23 23 20 20 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 8 11 12 10 15 24 10 16 10 16 3 19 3 19 20 20 1 19 1 19 41 42 43 41 42 43 19 22 10 14 10 14 10 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 9 13 9 13 17 31 17 31 8 13 8 13 8 13 32 33 34 32 33 34 32 33 34 4 16 4 16 17 35 17 35 16 36 16 36 14 36 14 36 20 21 20 21 6 22 6 22 1 5 1 5 38 39 40 38 39 40 10.9851 -108.0765 130.3894 -11.5199 111.104 -129.7868 141.7701 -39.2391 -46.5985 132.3923 164.6772 -16.2464 -7.1502 171.9262 1.2516 -178.1193 -178.9439 -1.4265 0.3792 177.8966 -120.9204 -1.7403 117.3806 59.8194 178.9995 -61.8796 -0.5888 -179.4022 -5.8517 173.0033 112.368 -68.777 -122.6644 56.1906 178.9725 59.1669 -61.6093 64.8768 -54.9289 -175.7051 -60.8773 179.317 58.5408 -58.8205 -178.8904 61.9414 54.8661 -65.2038 175.628 -179.9029 60.0272 -59.1411 -0.8782 178.4349 -179.8361 -0.523 -179.5563 0.6286 -0.8216 179.3633 7.303 -171.9231 -113.0534 67.7205 123.5658 -55.6603 55.1653 173.5325 -65.6487 171.6834 -69.9495 50.8693 -63.6483 54.7189 175.5376 -178.7154 2.2609 0.4359 -178.5878 178.3117 -1.8113 -2.6827 177.1943 0.3895 -178.9471 -179.7934 0.8699 1.3832 -179.2747 -178.4947 0.8473 131.8291 -43.4231 -47.2472 137.5006 -176.2142 2.4787 -0.242 178.4509 -5.4162 177.3363 178.2303 0.9828 -95.3415 24.1746 144.3231 86.0838 -154.4001 -34.2516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 657 A 634 A 1005 657 2150.6113718209 43 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= 634 RedAO= T EigKep= 1.09D-06 NBF= 634 NBsUse= 631 1.00D-06 EigRej= 6.38D-07 NBFU= 631 Berny optimization. local minimum Step number 20 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00143 0.00416 0.00431 0.00472 0.00525 0.01070 0.01292 0.01384 0.01571 0.01726 0.01734 0.01751 0.01854 0.02064 0.02206 0.02229 0.02241 0.02259 0.02280 0.02429 0.02816 0.03000 0.03957 0.04261 0.04459 0.04689 0.05578 0.05644 0.05674 0.05719 0.05745 0.05772 0.05809 0.06173 0.07155 0.07406 0.07476 0.07599 0.07917 0.08454 0.09272 0.13625 0.14529 0.15050 0.15933 0.15977 0.15985 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16002 0.16003 0.16009 0.16017 0.16049 0.16087 0.16121 0.16193 0.16257 0.19077 0.21000 0.22097 0.22866 0.23332 0.24005 0.24560 0.24775 0.25000 0.25012 0.25172 0.25835 0.29019 0.29381 0.29590 0.29889 0.30028 0.30244 0.32060 0.33318 0.34062 0.34343 0.34597 0.34656 0.34670 0.34723 0.34736 0.34741 0.34750 0.34767 0.34772 0.34884 0.34911 0.35029 0.35056 0.35370 0.35564 0.35649 0.35719 0.35891 0.36016 0.36926 0.39292 0.40054 0.41271 0.42490 0.43883 0.45331 0.46016 0.47017 0.47436 0.47783 0.48082 0.50769 0.51928 0.54616 0.58864 0.60685 0.62823 0.91418 -3.10526250e-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 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.25392 2.76525 2.74196 2.34587 2.68814 2.56965 1.91581 2.57108 2.54388 2.75504 2.51952 2.85617 2.89362 2.88428 2.62489 2.62665 2.84643 2.88664 2.06975 2.63432 2.06613 2.06349 2.06589 2.06425 2.06534 2.06579 2.64432 2.63993 2.04833 2.06501 2.06612 2.06426 2.63486 2.04669 2.04824 2.79002 2.68406 2.62381 2.82180 2.06634 2.06251 2.06158 2.06078 2.05385 2.06094 1.95163 2.23431 2.04991 1.99659 1.93261 2.11905 2.23152 1.85625 1.79953 1.90986 1.88005 1.95512 1.96539 1.94609 1.91771 2.24542 2.11924 1.80863 1.92008 1.87456 2.00583 1.93462 1.91358 1.91657 2.09781 2.26769 1.92121 1.92857 1.92014 1.89658 1.89541 1.90135 1.92676 1.92311 1.92038 1.89818 1.90246 1.89237 2.09514 2.11247 2.07556 2.06580 2.10960 2.10772 1.90996 1.94135 1.93019 1.88150 1.90103 1.89875 2.10037 2.08408 2.09869 2.10707 2.09428 2.08183 2.10227 2.11359 2.06703 2.27369 2.19315 1.81434 1.93081 2.10526 2.24701 2.12479 2.26705 1.89051 1.93393 1.92364 1.93871 1.88941 1.87850 1.89819 1.92395 1.87632 1.92350 1.91261 1.91470 1.91238 0.22528 -1.85796 2.30675 -0.23454 1.91839 -2.28301 2.34261 -0.79381 -0.87756 2.26920 2.91499 -0.25257 -0.15004 2.96559 0.02185 -3.12412 -3.12351 -0.02163 0.02282 3.12470 -2.09056 -0.00670 2.07662 1.04584 3.12970 -1.07016 -0.01363 -3.14052 -0.12365 2.97431 1.92799 -1.25723 -2.14499 0.95298 3.12459 1.02969 -1.07047 1.14010 -0.95480 -3.05496 -1.08051 3.10777 1.00762 -1.03380 -3.13076 1.06673 0.93861 -1.15835 3.03914 -3.12954 1.05669 -1.02901 -0.01504 3.08070 -3.11671 -0.02097 -3.09348 0.03678 0.00003 3.13029 0.14881 -2.94110 -1.94669 1.24658 2.15486 -0.93505 0.96438 3.04138 -1.12987 2.99718 -1.20900 0.90293 -1.09343 0.98358 3.09551 -3.10066 0.03587 -0.01533 3.12120 3.10591 -0.02496 -0.03056 3.12175 0.00538 -3.13594 -3.12489 0.01698 0.01007 -3.13180 3.14085 -0.00102 2.25521 -0.80695 -0.86024 2.36078 -3.07412 0.05125 0.00100 3.12637 -0.09414 3.09148 3.10987 0.01231 -1.57053 0.52044 2.62550 1.58870 -2.60351 -0.49845 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -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 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00008 -0.00008 -0.00009 0.00007 0.00002 0.00004 -0.00011 -0.00012 -0.00004 -0.00005 0.00013 0.00013 0.00006 0.00006 0.00005 -0.00026 -0.00013 -0.00006 0.00021 0.00028 0.00129 0.00132 0.00130 0.00092 0.00095 0.00093 -0.00002 -0.00004 0.00007 0.00011 0.00007 0.00011 0.00006 0.00010 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00006 0.00006 0.00005 0.00006 0.00007 0.00006 0.00005 0.00006 0.00005 -0.00003 0.00005 -0.00007 0.00001 -0.00004 -0.00005 0.00001 0.00000 -0.00003 -0.00011 -0.00001 -0.00009 -0.00001 -0.00010 -0.00006 -0.00005 -0.00004 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00004 -0.00002 0.00006 0.00007 0.00003 0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00011 -0.00016 -0.00011 -0.00016 -0.00006 -0.00003 -0.00002 0.00001 0.00017 0.00009 0.00012 0.00005 -0.00027 -0.00027 -0.00026 -0.00030 -0.00030 -0.00029 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00005 0.00005 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00004 0.00003 0.00004 -0.00003 -0.00003 -0.00005 -0.00013 -0.00017 0.00023 0.00019 0.00014 0.00020 -0.00021 -0.00015 -0.00001 0.00004 -0.00005 -0.00000 -0.00011 -0.00006 -0.00011 -0.00012 -0.00012 -0.00005 -0.00006 -0.00006 0.00002 0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00017 -0.00020 -0.00018 -0.00017 -0.00020 -0.00018 -0.00016 -0.00019 -0.00017 -0.00005 -0.00001 -0.00006 -0.00002 0.00004 0.00001 -0.00000 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00004 0.00003 -0.00011 -0.00010 -0.00017 -0.00017 -0.00003 -0.00002 -0.00003 -0.00002 0.00007 0.00001 0.00007 0.00002 -0.00027 -0.00026 -0.00027 -0.00027 -0.00027 -0.00028 -0.00001 -0.00005 -0.00002 0.00000 -0.00001 -0.00003 -0.00000 -0.00004 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00004 -0.00005 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00003 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00005 0.00004 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00004 -0.00006 -0.00005 0.00004 -0.00001 -0.00001 -0.00024 -0.00030 0.00019 0.00013 0.00027 0.00033 -0.00015 -0.00009 0.00003 -0.00022 -0.00018 -0.00006 0.00010 0.00022 0.00118 0.00120 0.00118 0.00087 0.00090 0.00088 0.00001 -0.00003 0.00003 0.00007 0.00004 0.00008 0.00002 0.00006 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00004 0.00006 0.00006 0.00005 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 -0.00001 0.00006 -0.00005 0.00002 -0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00009 -0.00001 -0.00008 -0.00000 -0.00007 -0.00023 -0.00025 -0.00022 -0.00025 -0.00027 -0.00024 -0.00024 -0.00026 -0.00023 -0.00009 -0.00003 -0.00001 0.00005 0.00007 0.00005 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00004 0.00001 -0.00021 -0.00026 -0.00028 -0.00033 -0.00008 -0.00005 -0.00004 -0.00001 0.00023 0.00010 0.00020 0.00006 -0.00054 -0.00053 -0.00054 -0.00058 -0.00057 -0.00057 3.25392 2.76519 2.74194 2.34587 2.68813 2.56962 1.91581 2.57104 2.54388 2.75507 2.51953 2.85615 2.89363 2.88431 2.62489 2.62663 2.84641 2.88667 2.06974 2.63430 2.06612 2.06349 2.06588 2.06424 2.06533 2.06578 2.64432 2.63993 2.04833 2.06500 2.06611 2.06425 2.63485 2.04668 2.04823 2.79001 2.68402 2.62376 2.82179 2.06634 2.06250 2.06158 2.06078 2.05384 2.06093 1.95165 2.23431 2.04994 1.99659 1.93261 2.11907 2.23150 1.85625 1.79954 1.90986 1.88007 1.95513 1.96538 1.94608 1.91770 2.24542 2.11925 1.80863 1.92009 1.87456 2.00578 1.93466 1.91358 1.91656 2.09780 2.26771 1.92121 1.92856 1.92011 1.89660 1.89543 1.90136 1.92674 1.92310 1.92038 1.89819 1.90246 1.89238 2.09515 2.11245 2.07558 2.06581 2.10960 2.10772 1.90994 1.94133 1.93018 1.88151 1.90104 1.89879 2.10036 2.08407 2.09870 2.10707 2.09427 2.08184 2.10228 2.11357 2.06704 2.27365 2.19317 1.81435 1.93079 2.10529 2.24699 2.12480 2.26705 1.89051 1.93394 1.92363 1.93868 1.88941 1.87851 1.89820 1.92395 1.87631 1.92347 1.91263 1.91472 1.91238 0.22524 -1.85801 2.30669 -0.23450 1.91837 -2.28301 2.34237 -0.79410 -0.87737 2.26934 2.91526 -0.25223 -0.15019 2.96551 0.02188 -3.12435 -3.12369 -0.02169 0.02292 3.12492 -2.08938 -0.00550 2.07781 1.04672 3.13059 -1.06929 -0.01362 -3.14054 -0.12362 2.97438 1.92803 -1.25715 -2.14497 0.95303 3.12462 1.02969 -1.07044 1.14012 -0.95481 -3.05494 -1.08047 3.10779 1.00765 -1.03374 -3.13069 1.06678 0.93868 -1.15827 3.03920 -3.12948 1.05675 -1.02896 -0.01505 3.08075 -3.11676 -0.02095 -3.09351 0.03675 0.00004 3.13030 0.14879 -2.94119 -1.94670 1.24650 2.15486 -0.93512 0.96414 3.04113 -1.13009 2.99693 -1.20927 0.90269 -1.09366 0.98332 3.09529 -3.10075 0.03584 -0.01534 3.12124 3.10599 -0.02491 -0.03054 3.12174 0.00536 -3.13593 -3.12492 0.01698 0.01008 -3.13182 3.14088 -0.00101 2.25500 -0.80722 -0.86052 2.36045 -3.07420 0.05121 0.00096 3.12636 -0.09391 3.09158 3.11007 0.01237 -1.57107 0.51991 2.62497 1.58813 -2.60408 -0.49902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001687 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.552645e-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 R42 R43 R44 R45 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 7 9 18 13 18 37 6 21 23 20 8 11 12 10 14 10 15 24 13 25 26 27 28 29 30 16 17 31 32 33 34 17 35 36 19 20 21 22 38 39 40 41 42 43 1.7219 1.4633 1.451 1.2414 1.4225 1.3598 1.0138 1.3606 1.3462 1.4579 1.3333 1.5114 1.5312 1.5263 1.389 1.39 1.5063 1.5275 1.0953 1.394 1.0933 1.092 1.0932 1.0924 1.0929 1.0932 1.3993 1.397 1.0839 1.0928 1.0933 1.0924 1.3943 1.0831 1.0839 1.4764 1.4203 1.3885 1.4932 1.0935 1.0914 1.0909 1.0905 1.0869 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 13 13 18 6 6 21 5 2 2 2 8 8 11 7 7 10 2 2 2 10 10 15 8 8 9 7 7 7 25 25 26 7 7 7 28 28 29 4 4 10 8 8 17 9 9 9 32 32 33 13 13 17 14 14 16 3 3 4 18 18 20 6 6 19 1 1 5 20 20 20 38 38 39 5 5 5 41 41 42 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 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 9 18 37 37 21 23 23 20 8 11 12 11 12 12 10 14 14 10 15 24 15 24 24 9 13 13 25 26 27 26 27 27 28 29 30 29 30 30 10 16 16 17 31 31 32 33 34 33 34 34 17 35 35 16 36 36 4 19 19 20 21 21 19 22 22 5 19 19 38 39 40 39 40 40 41 42 43 42 43 43 111.8204 128.0166 117.4514 114.3961 110.7303 121.4126 127.8566 106.3551 103.1054 109.4272 107.719 112.0202 112.6088 111.5025 109.8765 128.653 121.4236 103.6266 110.0124 107.4045 114.9255 110.8454 109.6403 109.8112 120.1958 129.9291 110.0774 110.4992 110.0159 108.6658 108.5992 108.9395 110.3954 110.1862 110.0294 108.7575 109.0028 108.4248 120.0428 121.0357 118.9209 118.3618 120.8713 120.7636 109.4325 111.231 110.5917 107.8023 108.9211 108.7905 120.3424 119.4089 120.2458 120.7265 119.9932 119.2803 120.4514 121.0995 118.4319 130.2727 125.6582 103.9538 110.627 120.6224 128.7442 121.7415 129.8925 108.3184 110.8059 110.2163 111.0799 108.2553 107.6304 108.7582 110.234 107.5054 110.2084 109.5843 109.7043 109.5713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 9 9 9 7 7 7 18 18 37 37 13 13 37 37 21 23 6 6 23 23 6 6 6 21 21 21 5 5 2 2 11 11 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 7 7 14 14 7 7 10 10 2 2 15 15 24 24 2 2 2 10 10 10 24 24 24 8 8 9 9 4 4 10 10 8 8 31 31 13 13 35 35 3 3 4 4 18 18 21 21 18 18 20 20 6 6 6 19 19 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 7 7 7 9 9 9 13 13 13 13 18 18 18 18 6 6 21 21 21 21 23 23 23 23 23 23 20 20 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 8 11 12 10 15 24 10 16 10 16 3 19 3 19 20 20 1 19 1 19 41 42 43 41 42 43 19 22 10 14 10 14 10 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 9 13 9 13 17 31 17 31 8 13 8 13 8 13 32 33 34 32 33 34 32 33 34 4 16 4 16 17 35 17 35 16 36 16 36 14 36 14 36 20 21 20 21 6 22 6 22 1 5 1 5 38 39 40 38 39 12.9079 -106.4531 132.1668 -13.4382 109.9154 -130.8067 134.2217 -45.4818 -50.2807 130.0157 167.0165 -14.471 -8.5965 169.916 1.2519 -178.9992 -178.9637 -1.2393 1.3077 179.0321 -119.7803 -0.3841 118.9817 59.9223 179.3184 -61.3157 -0.7808 -179.9384 -7.0848 170.4154 110.4657 -72.034 -122.8988 54.6015 179.0258 58.9967 -61.3334 65.3231 -54.706 -175.0362 -61.9086 178.0622 57.7321 -59.2322 -179.3792 61.119 53.7786 -66.3683 174.1298 -179.3094 60.5437 -58.9582 -0.8619 176.511 -178.5744 -1.2015 -177.2431 2.1074 0.0019 179.3524 8.5262 -168.5125 -111.5373 71.424 123.4645 -53.5742 55.2546 174.2584 -64.7368 171.7257 -69.2706 51.7342 -62.6487 56.355 177.3598 -177.6547 2.0551 -0.8784 178.8314 177.9558 -1.43 -1.751 178.8632 0.3081 -179.6761 -179.0431 0.9727 0.5767 -179.439 179.9573 -0.0584 129.2141 -46.2351 -49.2883 135.2625 -176.134 2.9366 0.0573 179.1278 -5.3937 177.1288 178.1826 0.7051 -89.985 29.8189 150.4303 91.0259 -149.1702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0520161138 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 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1287,-1.6896,-.9095;-3.7934,1.6801,-.4298;2.0446,.1178,-2.6474;.0627,-.0407,-1.6037;3.6289,-.2155,1.2403;2.7847,.6783,1.7648;-4.0667,.7616,.6344;-2.8349,-.0997,.6765;-2.6496,1.3136,-1.1929;-2.0061,.2299,-.3779;-5.309,-.0622,.3106;-4.2612,1.5531,1.9191;-.7823,-.4063,-.5403;-2.4832,-1.0739,1.5937;-3.0584,.8747,-2.5915;-.4355,-1.4148,.3566;-1.2721,-1.732,1.4178;1.4153,.0622,-1.5996;2.1021,.1259,-.3015;1.8518,.8943,.8583;3.2629,-.5531,.001;.7493,1.8577,1.1161;4.7596,-.713,1.99;-1.9947,2.1899,-1.2747;-5.5136,-.7772,1.1084;-5.1843,-.6244,-.6157;-6.1858,.5795,.2071;-3.3776,2.1465,2.1572;-4.4527,.8845,2.759;-5.116,2.2263,1.835;-3.1282,-1.3253,2.4263;-3.6469,1.6535,-3.0773;-2.1893,.6983,-3.227;-3.6483,-.0422,-2.5685;.4897,-1.9601,.2302;-.9754,-2.5107,2.1075;-.3592,.0489,-2.518;-.1404,1.3527,1.4966;1.0531,2.5934,1.8589;.4635,2.3916,.211;5.693,-.4982,1.4743;4.7675,-.2131,2.9523;4.6758,-1.7856,2.1515; 0.000000 8.622302 0.000000 3.260442 6.437463 0.000000 4.442140 4.382776 2.245554 0.000000 2.654165 7.840440 4.211337 4.564650 0.000000 3.816435 7.006521 4.508822 4.390057 1.336616 0.000000 8.692279 1.432118 6.966554 4.764926 7.780978 6.944549 0.000000 7.316683 2.304441 5.908064 3.687632 6.489298 5.776604 1.503644 0.000000 7.419171 1.422980 5.057789 3.059319 6.904882 6.219566 2.377321 2.350769 0.000000 6.449996 2.302235 4.644550 2.419879 5.879614 5.267270 2.356559 1.381004 1.500878 0.000000 9.654394 2.425063 7.928337 5.702682 8.987447 8.256633 1.525368 2.501388 3.350450 3.386532 0.000000 9.428965 2.398432 7.916837 5.800528 8.114264 7.101656 1.521490 2.511975 3.512690 3.480283 2.508880 0.000000 5.089234 3.665025 3.564580 1.406599 4.760776 4.383278 3.678486 2.405766 2.621233 1.388861 4.618880 4.689420 0.000000 7.096580 3.660045 6.317308 4.215712 6.182139 5.554291 2.607062 1.383481 3.673223 2.411339 3.264293 3.188748 2.809364 0.000000 7.814009 2.421149 5.159156 3.399305 7.784027 7.290965 3.381694 3.417524 1.521845 2.534433 3.790139 4.717294 3.321073 4.652314 0.000000 4.744503 4.633856 4.186247 2.445263 4.328808 4.090730 4.242561 2.754775 3.840215 2.389847 5.057974 5.087774 1.393463 2.416496 4.562146 0.000000 5.880969 4.627424 5.563102 3.710950 5.133260 4.731520 3.826406 2.378268 4.241256 2.758993 4.506817 4.469625 2.414769 1.389529 5.104920 1.387944 0.000000 3.302686 5.578192 1.223531 1.356466 3.611426 3.684330 5.960866 4.823971 4.272524 3.636850 6.991480 6.842975 2.484158 5.165863 4.653790 3.071520 4.421059 0.000000 2.787962 6.098283 2.346627 2.425383 2.196523 2.245142 6.271711 5.037977 4.978336 4.110261 7.438779 6.889085 2.942797 5.104549 5.695253 3.040855 4.218164 1.470015 0.000000 3.871173 5.843343 3.595870 3.183734 2.129683 1.318603 5.924200 4.794314 4.964420 4.105225 7.245141 6.239180 3.253586 4.817286 6.000976 3.288678 4.119281 2.631422 1.413594 0.000000 1.694182 7.413737 2.991348 3.616380 1.335639 2.203654 7.473424 6.151758 6.314013 5.340284 8.591533 8.045270 4.083814 5.985401 6.979826 3.814074 4.895170 2.520735 1.378359 2.195708 0.000000 5.301553 4.801782 4.343837 3.387045 3.550404 2.440220 4.962577 4.107351 4.144834 3.531821 6.406073 5.083521 3.196065 4.389853 5.404734 3.562262 4.130638 3.322991 2.615085 1.486619 3.656959 0.000000 3.123948 9.205269 5.437579 5.952092 1.445068 2.426279 9.050779 7.731617 8.314713 7.229894 10.228524 9.301361 6.099927 7.262632 9.199626 5.490921 6.143883 4.967018 3.607942 3.509955 2.494436 4.843043 0.000000 7.258056 2.051621 4.742754 3.052325 6.613284 5.862265 3.158829 3.123380 1.097108 2.155514 4.309299 3.967782 2.958031 4.372531 2.143679 4.252836 4.811750 4.032410 4.689448 4.585160 6.065734 3.654539 8.044015 0.000000 9.893277 3.370982 8.487270 6.244424 9.160613 8.450474 2.164666 2.796606 4.227221 3.940239 1.090727 2.766886 5.024027 3.083301 4.737740 5.172843 4.358624 7.486457 7.797577 7.556741 8.848858 6.794511 10.311162 5.183211 0.000000 9.378299 2.698201 7.545648 5.371075 9.015775 8.418387 2.175451 2.732231 3.242505 3.299611 1.090682 3.466824 4.408099 3.518448 3.266646 4.911336 4.546124 6.707791 7.331718 7.347498 8.469962 6.660880 10.280071 4.304521 1.761885 0.000000 10.619952 2.709364 8.723593 6.535085 9.900862 9.105284 2.169387 3.451145 3.873417 4.234871 1.091374 2.753749 5.543323 4.285528 4.207124 6.088128 5.563569 7.829941 8.315885 8.070044 9.518522 7.110215 11.164765 4.728082 1.762058 1.768971 0.000000 8.970228 2.661382 7.523351 5.546522 7.450559 6.346985 2.170688 2.744503 3.527991 3.461378 3.466771 1.090617 4.530921 3.389468 4.926441 4.957941 4.474665 6.436614 6.336861 5.531899 7.485551 4.266004 8.626716 3.700352 3.769584 4.316347 3.760871 0.000000 9.681072 3.352041 8.487168 6.346453 8.296252 7.308275 2.162892 2.814709 4.364897 4.031642 2.761201 1.090445 5.101294 3.011982 5.529205 5.214948 4.331385 7.355720 7.273759 6.584739 8.318833 5.541351 9.381386 4.900701 2.571136 3.768325 3.099819 1.763680 0.000000 10.408172 2.678959 8.707000 6.616832 9.098816 8.051231 2.165164 3.457707 4.010480 4.307407 2.756469 1.091345 5.599436 4.228617 5.065019 6.111476 5.533321 7.690066 7.815196 7.160853 9.016307 5.920643 10.304940 4.406152 3.115553 3.759911 2.550783 1.769758 1.759057 0.000000 7.995140 4.199148 7.388080 5.298395 6.949561 6.278123 2.906379 2.156414 4.504588 3.397250 3.290615 3.134674 3.892112 1.082831 5.479393 3.397360 2.151210 6.227105 6.074830 5.673223 6.879274 5.184882 7.923607 5.228740 2.779786 3.737976 4.231105 3.491183 2.597738 4.112811 0.000000 8.736978 2.651693 5.910693 4.336256 8.664380 8.109405 3.840365 4.221878 2.159008 3.464935 4.145352 5.035068 4.345753 5.532748 1.090335 5.614230 6.107944 5.508272 6.564268 6.804474 7.879679 6.078866 10.096916 2.503380 5.187792 3.689510 4.287987 5.264572 5.941647 5.159166 6.279529 0.000000 7.140759 3.370638 4.312709 2.872860 7.392139 7.046976 4.294036 4.036225 2.174422 2.893205 4.777587 5.613003 3.227828 5.144566 1.090965 4.514877 5.321842 4.005786 5.225226 5.749699 6.458523 5.370486 8.803277 2.464575 5.658955 4.187946 5.270553 5.700785 6.402310 6.043476 6.077578 1.749029 0.000000 8.120816 2.749824 5.695757 3.834434 8.215512 7.789778 3.328574 3.345915 2.174398 2.751314 3.323749 4.802010 3.529960 4.443627 1.090539 4.556605 4.938850 5.156523 6.183466 6.547615 7.391054 6.043568 9.587696 3.064465 4.187969 2.551828 3.811698 5.214974 5.466972 5.166309 5.183148 1.770415 1.763733 0.000000 3.822828 5.659694 3.875125 2.688811 3.730731 3.818807 5.322770 3.835786 4.753685 3.375661 6.101998 6.145397 2.150781 3.388595 5.346743 1.081383 2.136872 2.880111 2.689662 3.224493 3.118119 3.927801 4.783771 5.065571 6.181423 5.890188 7.142310 5.961046 6.238086 7.178116 4.279609 6.411673 5.118345 5.351133 0.000000 5.985640 5.651744 6.216042 4.577270 5.217238 4.942265 4.736460 3.364285 5.321690 3.840615 5.291961 5.229360 3.387673 2.145188 6.154726 2.134926 1.081747 5.106692 4.714500 4.598638 5.121795 4.800021 6.011372 5.880000 4.959650 5.356168 6.348941 5.240512 4.903397 6.297471 2.478161 7.166568 6.342616 5.924761 2.444147 0.000000 5.074549 4.337629 2.408325 1.011038 5.486355 5.350073 4.918427 4.044260 2.932785 2.706526 5.702104 6.097224 2.073127 4.762179 2.823622 3.226801 4.415376 1.998134 3.313193 4.123477 4.452794 4.208009 6.863375 2.967226 6.356174 5.230107 6.454194 5.947150 6.730647 6.805626 5.831165 3.700822 2.067300 3.290750 3.508560 5.322314 0.000000 5.767962 4.142802 4.844772 3.405024 4.090464 3.013766 4.063125 3.168922 3.678439 2.873202 5.488497 4.147254 2.766753 3.374369 5.045409 3.007603 3.286621 3.697546 3.125192 2.141523 4.177416 1.091445 5.340467 3.437970 5.792926 5.814810 6.229590 3.398019 4.517625 5.063058 4.118653 5.771205 5.190273 5.547655 3.602126 3.999543 4.226702 0.000000 5.955421 5.436992 5.236253 4.461890 3.860922 2.583539 5.573834 4.875120 4.966019 4.466338 7.065851 5.415485 4.257101 5.101413 6.298014 4.531941 4.930460 4.301083 3.443262 2.127416 4.270259 1.088745 4.968654 4.389933 7.419219 7.442001 7.693247 4.463218 5.834748 6.180065 5.758612 6.880394 6.322294 6.975095 4.868706 5.498038 5.256119 1.759261 0.000000 5.598702 4.363252 3.980005 3.060989 4.228014 3.276868 4.833141 4.159631 3.581116 3.334507 6.273223 5.093483 3.153566 4.754448 4.749632 3.913913 4.633860 3.100038 2.842729 2.142061 4.068404 1.089062 5.591112 2.879340 6.824370 6.455849 6.891810 4.313044 5.738718 5.813390 5.623530 5.315354 4.660964 5.527778 4.351888 5.449814 3.689549 1.759815 1.761841 0.000000 3.090203 9.917746 5.538829 6.432954 2.096474 3.150622 9.876425 8.574332 8.943973 7.952144 11.071986 10.173023 6.782018 8.197268 9.746922 6.296666 7.073704 5.297353 4.054289 4.131968 2.842405 5.488015 1.087740 8.595514 11.215977 11.076985 11.994678 9.472942 10.319713 11.152867 8.910877 10.610367 9.255550 10.188830 5.546087 6.994198 7.271004 6.119959 5.588701 6.106902 0.000000 4.183541 9.397404 6.235425 6.551427 2.056067 2.477115 9.185060 7.936456 8.632841 7.560935 10.418138 9.257589 6.560108 7.426879 9.652035 5.937405 6.413864 5.659798 4.219765 3.756640 3.330166 4.879089 1.084465 8.328794 10.460276 10.580060 11.319815 8.517191 9.287253 10.241173 7.990948 10.518644 9.349449 10.066490 5.362937 6.242876 7.501775 5.353270 4.782045 5.729191 1.767021 0.000000 3.110974 9.507942 5.794432 6.198863 2.095593 3.129930 9.231496 7.837560 8.628464 7.423431 10.298338 9.543041 6.240033 7.215826 9.454667 5.429935 5.993157 5.302470 4.036677 4.102312 2.853090 5.455518 1.087926 8.487545 10.292098 10.306637 11.284849 8.962080 9.530323 10.586505 7.822361 10.413174 9.067970 9.726673 4.609200 5.697685 7.107825 5.785565 5.690731 6.241637 1.775045 1.767078 0.000000 C17H20ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4555,.9224,1.003;3.92,.4749,-.9957;-2.0957,2.6862,-.3937;-.1696,1.6313,.0751;-3.7167,-1.2006,-.4082;-2.7347,-1.7113,-1.1575;4.0341,-.608,-.0654;2.6749,-.6616,.5754;2.7315,1.2355,-.8117;1.9143,.4024,.1321;5.1205,-.3053,.9616;4.3578,-1.878,-.8382;.601,.5576,.5566;2.1636,-1.5959,1.4584;3.0619,2.6237,-.2828;.0888,-.3572,1.4746;.8592,-1.4277,1.9068;-1.4855,1.6349,-.2538;-2.153,.3411,-.4576;-1.778,-.8047,-1.1957;-3.4116,.0304,.0105;-.5294,-1.0484,-1.9649;-4.9157,-1.9551,-.1228;2.2334,1.3369,-1.7839;5.2012,-1.1177,1.685;4.9038,.6104,1.5131;6.0927,-.1931,.4787;3.5864,-2.1009,-1.5763;4.4334,-2.7314,-.1636;5.3137,-1.7844,-1.3563;2.7565,-2.4359,1.7982;3.7734,3.122,-.9419;2.1761,3.2593,-.2426;3.4892,2.5805,.7196;-.9148,-.2375,1.8589;.4353,-2.1311,2.6109;.2622,2.5455,.0758;.2623,-1.4423,-1.3251;-.7058,-1.7756,-2.7557;-.1571,-.1344,-2.4252;-5.7992,-1.4315,-.4812;-4.8402,-2.9076,-.6357;-5.0135,-2.1376,.9453; 0.5237679 0.1405717 0.1287981 -101.57987 -19.12627 -19.10962 -14.40746 -14.35582 -14.33937 -10.29752 -10.27106 -10.23270 -10.22825 -10.22526 -10.21279 -10.20562 -10.18718 -10.18136 -10.17910 -10.17689 -10.17632 -10.17516 -10.16305 -10.15587 -10.15300 -10.15254 -9.49506 -7.25983 -7.24975 -7.24928 -1.08480 -1.06582 -1.05375 -0.95653 -0.90981 -0.86622 -0.86321 -0.80911 -0.79285 -0.77997 -0.75065 -0.74875 -0.72630 -0.70378 -0.68971 -0.65801 -0.64006 -0.63540 -0.60586 -0.59543 -0.57449 -0.56809 -0.53174 -0.52453 -0.50491 -0.49794 -0.49443 -0.48450 -0.47738 -0.46876 -0.46325 -0.44786 -0.44189 -0.43220 -0.43009 -0.42660 -0.41964 -0.41017 -0.40295 -0.39992 -0.39554 -0.39062 -0.38907 -0.38744 -0.38469 -0.36931 -0.36879 -0.36397 -0.36187 -0.35300 -0.35141 -0.33845 -0.32549 -0.31176 -0.30858 -0.28825 -0.27523 -0.26246 -0.25583 -0.24436 -0.23812 -0.04098 -0.01598 -0.00699 -0.00055 0.00311 0.00842 0.01726 0.01808 0.02186 0.02961 0.03574 0.03804 0.04152 0.04293 0.04692 0.05448 0.05765 0.06131 0.06184 0.06426 0.06825 0.07103 0.07368 0.07580 0.08080 0.08131 0.08474 0.08766 0.09166 0.09634 0.09979 0.10161 0.10615 0.10873 0.11066 0.11777 0.11924 0.12395 0.12515 0.13096 0.13204 0.13480 0.13943 0.13998 0.14919 0.14940 0.15345 0.15360 0.15788 0.16203 0.16378 0.16980 0.17276 0.17338 0.17504 0.17770 0.18140 0.18799 0.18963 0.19388 0.19662 0.19945 0.20070 0.20396 0.20658 0.20814 0.21099 0.21298 0.21602 0.21720 0.22061 0.22189 0.22558 0.22869 0.23029 0.23164 0.23521 0.23732 0.23904 0.24259 0.24419 0.24569 0.25238 0.25350 0.25782 0.26058 0.26552 0.26642 0.26747 0.26956 0.27139 0.27429 0.27849 0.28014 0.28471 0.28653 0.28834 0.29570 0.29804 0.29909 0.30484 0.30518 0.31042 0.31546 0.31926 0.32101 0.32618 0.32801 0.32981 0.33422 0.33576 0.34028 0.34291 0.34637 0.34991 0.35142 0.35954 0.36148 0.36879 0.37267 0.37530 0.38223 0.38969 0.39786 0.40064 0.40657 0.41205 0.41602 0.42254 0.42910 0.43339 0.43570 0.43614 0.44705 0.45289 0.45589 0.46361 0.47241 0.48095 0.48261 0.48702 0.49554 0.50991 0.51486 0.52000 0.52584 0.53382 0.53920 0.54654 0.55340 0.55826 0.56099 0.56756 0.57195 0.57477 0.58099 0.58629 0.59184 0.59786 0.60481 0.60925 0.61868 0.62088 0.63192 0.63493 0.64044 0.64755 0.65136 0.65645 0.66024 0.66802 0.67041 0.67124 0.68173 0.68294 0.68851 0.68979 0.69956 0.70285 0.71032 0.71315 0.71699 0.72269 0.72877 0.73128 0.73956 0.74382 0.74430 0.74993 0.75705 0.76228 0.77045 0.77587 0.77967 0.78540 0.78736 0.79030 0.79424 0.80103 0.80975 0.81418 0.81844 0.82458 0.83688 0.84172 0.84295 0.85198 0.85743 0.86651 0.87362 0.88349 0.88901 0.89103 0.90207 0.90798 0.91590 0.92091 0.92728 0.93669 0.94169 0.94511 0.95001 0.96370 0.96487 0.97633 0.99010 0.99479 1.00461 1.00742 1.01986 1.02144 1.02632 1.03602 1.04603 1.05683 1.06669 1.07772 1.08609 1.09068 1.10610 1.11096 1.12659 1.13240 1.14102 1.14837 1.16604 1.16925 1.18711 1.19198 1.19774 1.21727 1.22806 1.23878 1.24208 1.24424 1.25788 1.27683 1.29091 1.30339 1.31033 1.31573 1.32108 1.33443 1.35083 1.35867 1.36836 1.37236 1.38409 1.39461 1.40632 1.42276 1.45245 1.45587 1.46122 1.47174 1.47505 1.48834 1.49521 1.49944 1.50466 1.51857 1.53314 1.53600 1.53989 1.54272 1.54604 1.56303 1.57142 1.57353 1.58596 1.58740 1.59145 1.59731 1.60530 1.61394 1.62204 1.62524 1.64313 1.64579 1.65216 1.65501 1.65666 1.66044 1.66563 1.67127 1.67972 1.68343 1.69264 1.70145 1.71191 1.73026 1.73385 1.74183 1.74341 1.75182 1.75714 1.76507 1.77881 1.78136 1.78821 1.79210 1.79906 1.81175 1.81532 1.82276 1.84401 1.85369 1.86254 1.86872 1.87583 1.88871 1.89397 1.90489 1.91645 1.93038 1.94550 1.95219 1.95763 1.96091 1.96648 1.98032 1.98335 2.00022 2.00568 2.01620 2.01733 2.02285 2.02987 2.04813 2.05088 2.08003 2.08362 2.09952 2.11151 2.13349 2.14612 2.15197 2.15543 2.15973 2.17098 2.17256 2.19122 2.19806 2.21924 2.23475 2.23994 2.24953 2.27298 2.28051 2.29004 2.29804 2.32286 2.33141 2.34553 2.34721 2.35981 2.37952 2.40442 2.41468 2.42661 2.43259 2.45886 2.46279 2.47421 2.47569 2.47927 2.49189 2.51041 2.51611 2.52765 2.53293 2.53909 2.54330 2.55306 2.55607 2.57635 2.58601 2.58916 2.59119 2.59805 2.61369 2.62295 2.62919 2.63426 2.64142 2.65103 2.65727 2.66709 2.67507 2.68409 2.69210 2.69455 2.70900 2.71864 2.72582 2.73594 2.74154 2.76951 2.77568 2.78540 2.79024 2.79707 2.80928 2.82317 2.83207 2.84356 2.84872 2.85434 2.86189 2.87094 2.88689 2.89619 2.91129 2.92953 2.94089 2.94951 2.95796 2.96850 2.97183 2.97880 2.99490 3.01445 3.01742 3.03504 3.04272 3.05219 3.07138 3.08770 3.12104 3.13213 3.14217 3.15985 3.17187 3.19942 3.20228 3.23830 3.24748 3.25774 3.27106 3.32413 3.33650 3.35768 3.37552 3.40441 3.41573 3.45544 3.46775 3.48717 3.50221 3.52512 3.54850 3.58654 3.60306 3.66400 3.72766 3.74093 3.75076 3.79462 3.80495 3.81757 3.82287 3.82791 3.84945 3.85735 3.86271 3.86664 3.86981 3.89209 3.95636 3.96465 3.99997 4.02642 4.03589 4.05354 4.06699 4.12899 4.17034 4.25385 4.27017 4.27335 4.30116 4.36213 4.37204 4.39367 4.61705 4.82268 4.88559 5.00991 5.10167 5.13733 5.21650 5.22658 5.45704 5.48526 5.78305 5.78813 9.82436 23.60605 23.67873 23.81766 23.87057 23.92139 23.94633 23.95931 23.98207 23.99324 23.99661 24.00272 24.00720 24.03731 24.10603 24.12261 24.14004 24.22402 25.88666 26.20008 26.79733 35.53313 35.61595 35.67529 49.99698 50.03370 215.82508 1-A. 1.3463 -4.4006 3.1775 5.5924 -134.1856 -149.2649 -144.1663 14.4239 -0.0247 -3.4753 8.3533 -6.7259 -1.6273 14.4239 -0.0247 -3.4753 -133.2831 -22.5221 0.2659 44.7734 -97.0159 48.9267 -11.0541 -2.3062 21.6528 -1.3972 -7969.1181 -1990.5152 -1043.7170 190.0426 64.1563 138.0241 -19.4329 -53.2946 -21.1877 -1694.1101 -1653.4982 -473.6426 -3.6502 -42.3272 -21.6260 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1921,-1.7125,-.7843;-3.6637,1.7492,-.3353;2.0775,.0699,-2.6918;.0767,-.1836,-1.6751;3.5738,-.1362,1.3012;2.6733,.7754,1.7586;-3.9893,.7668,.6992;-2.809,-.1764,.6597;-2.5646,1.3064,-1.1728;-1.9842,.1437,-.4111;-5.2998,.062,.3379;-4.1018,1.5107,2.0272;-.7894,-.5472,-.6069;-2.4849,-1.199,1.5436;-3.0766,.9684,-2.5717;-.4608,-1.5914,.2648;-1.2998,-1.9079,1.3326;1.4253,-.0128,-1.6388;2.0838,.1044,-.3226;1.7642,.9215,.7944;3.2542,-.5388,.057;.6171,1.8619,.9667;4.7073,-.5589,2.1148;-1.8459,2.1307,-1.233;-5.5443,-.6872,1.0957;-5.212,-.4358,-.6301;-6.1149,.789,.2904;-3.1622,2.0163,2.2611;-4.3342,.8102,2.8333;-4.902,2.2536,1.9736;-3.1299,-1.4344,2.3823;-3.6068,1.8308,-2.983;-2.2516,.7294,-3.2482;-3.7598,.1168,-2.5354;.4565,-2.1456,.1089;-1.024,-2.714,2.0025;-.3317,-.0962,-2.5989;-.2371,1.3531,1.4217;.9044,2.6927,1.6134;.29,2.262,.0059;5.6439,-.3208,1.6095;4.6536,-.0183,3.0562;4.6548,-1.6313,2.3059; 0.000000 8.596448 0.000000 3.359594 6.429219 0.000000 4.479687 4.418340 2.258559 0.000000 2.686263 7.656031 4.269098 4.592437 0.000000 3.868119 6.744693 4.545199 4.410518 1.360555 0.000000 8.676594 1.463305 6.985039 4.803460 7.640585 6.746314 0.000000 7.311640 2.329937 5.930530 3.711989 6.415058 5.671740 1.511418 0.000000 7.410692 1.450984 5.038459 3.073973 6.773642 6.025877 2.413508 2.369906 0.000000 6.460029 2.324649 4.658830 2.439747 5.822553 5.176804 2.375156 1.389031 1.506264 0.000000 9.721314 2.444682 7.975162 5.746216 8.927918 8.130025 1.531235 2.522798 3.363251 3.400068 0.000000 9.331831 2.414608 7.907548 5.834237 7.883854 6.820230 1.526297 2.527382 3.555912 3.506890 2.527364 0.000000 5.119087 3.689022 3.598182 1.422500 4.779909 4.397200 3.697544 2.412569 2.628221 1.394021 4.648328 4.705915 0.000000 7.089851 3.689431 6.353322 4.237136 6.156064 5.527404 2.615477 1.389961 3.696238 2.423753 3.311665 3.192322 2.815009 0.000000 7.950874 2.440445 5.233238 3.474828 7.774804 7.200734 3.401830 3.438673 1.527542 2.557651 3.772219 4.742903 3.374733 4.688654 0.000000 4.771321 4.666677 4.236104 2.456441 4.412492 4.201876 4.266112 2.769801 3.858710 2.405841 5.114101 5.097605 1.399315 2.426137 4.630384 0.000000 5.889020 4.663074 5.613668 3.730159 5.185763 4.813219 3.845609 2.393408 4.267105 2.778120 4.568321 4.474457 2.423513 1.396992 5.164627 1.394309 0.000000 3.357768 5.540888 1.241380 1.359799 3.643517 3.704260 5.949077 4.820662 4.228097 3.627162 7.009903 6.805116 2.501042 5.179241 4.701041 3.110149 4.454924 0.000000 2.821249 5.978208 2.369430 2.437330 2.216955 2.264782 6.193947 4.998277 4.875979 4.069145 7.413139 6.764686 2.959848 5.104415 5.695112 3.113835 4.270569 1.476416 0.000000 3.914681 5.605687 3.602316 3.188649 2.156463 1.333274 5.756385 4.705060 4.770405 4.013601 7.130716 6.023101 3.262185 4.807677 5.896288 3.397948 4.205200 2.628367 1.420344 0.000000 1.721903 7.297019 3.051412 3.636343 1.346163 2.227077 7.388184 6.103814 6.227047 5.303400 8.579632 7.886276 4.097767 5.965197 7.018622 3.866860 4.923444 2.549050 1.388462 2.212758 0.000000 5.349974 4.475869 4.327626 3.384555 3.584161 2.456743 4.742319 3.998321 3.874187 3.408402 6.216453 4.849386 3.202825 4.395989 5.192495 3.685009 4.244936 3.310008 2.627132 1.493231 3.680333 0.000000 3.162428 9.022451 5.514956 5.995591 1.457906 2.458506 8.910247 7.665375 8.195664 7.186839 10.182565 9.049422 6.133674 7.243260 9.213339 5.585556 6.206230 5.015979 3.641997 3.549238 2.519219 4.889574 0.000000 7.171405 2.062928 4.665666 3.041059 6.397992 5.586593 3.191765 3.135654 1.095263 2.154659 4.321569 4.012761 2.946064 4.382311 2.158162 4.244452 4.815627 3.931907 4.514070 4.313379 5.899283 3.313201 7.834950 0.000000 9.969188 3.394190 8.544665 6.287093 9.137110 8.373072 2.165536 2.816614 4.242527 3.954168 1.093349 2.789096 5.052514 3.134088 4.720246 5.229719 4.422945 7.517171 7.799140 7.489594 8.860887 6.669164 10.302990 5.200134 0.000000 9.491616 2.694083 7.592306 5.396843 9.000526 8.327679 2.169820 2.739582 3.215290 3.286656 1.091954 3.475936 4.424016 3.569853 3.209600 4.970844 4.617786 6.726753 7.322170 7.248346 8.494626 6.465822 10.292796 4.275565 1.775380 0.000000 10.660510 2.705882 8.747907 6.568485 9.785122 8.910011 2.164662 3.463727 3.874633 4.239195 1.093223 2.754961 5.563367 4.324240 4.177902 6.134709 5.616415 7.824213 8.249985 7.896324 9.465575 6.850423 11.057361 4.727032 1.775670 1.778316 0.000000 8.790031 2.657922 7.468273 5.552001 7.136456 5.987143 2.164459 2.738071 3.557093 3.469176 3.476683 1.092352 4.519677 3.363320 4.945908 4.929287 4.441858 6.353903 6.152354 5.255460 7.249629 3.997864 8.281453 3.735601 3.786997 4.309658 3.756133 0.000000 9.599470 3.372169 8.496206 6.385164 8.110517 7.089561 2.162251 2.832706 4.407535 4.061168 2.778369 1.092928 5.122837 3.020006 5.551660 5.231436 4.341461 7.338198 7.186713 6.431250 8.192189 5.395006 9.172801 4.946714 2.593408 3.783894 3.104466 1.776381 0.000000 10.297513 2.668123 8.674578 6.636334 8.831931 7.721202 2.160447 3.465790 4.032378 4.318774 2.763470 1.093168 5.605074 4.236469 5.063949 6.117794 5.541185 7.630235 7.661108 6.899545 8.831449 5.623892 10.013447 4.431355 3.135464 3.756013 2.539562 1.779296 1.773340 0.000000 7.982305 4.219727 7.424766 5.320720 6.913350 6.240966 2.901217 2.157086 4.524432 3.406838 3.335771 3.121624 3.898797 1.083928 5.506270 3.410638 2.162301 6.240217 6.071864 5.659059 6.853183 5.187466 7.890522 5.237279 2.836062 3.795617 4.269630 3.452985 2.586936 4.112024 0.000000 8.843826 2.649561 5.957997 4.397404 8.589844 7.939611 3.851887 4.235001 2.153646 3.477631 4.125898 5.044772 4.386222 5.561372 1.092756 5.670724 6.158300 5.525202 6.514687 6.629000 7.869623 5.782977 10.041110 2.500672 5.170143 3.640114 4.253339 5.266255 5.949826 5.140443 6.298921 0.000000 7.318170 3.393959 4.414293 2.954551 7.441909 7.023206 4.313128 4.050112 2.176783 2.909256 4.753609 5.644803 3.277875 5.170579 1.093342 4.575414 5.370753 4.081716 5.267378 5.701424 6.545769 5.222770 8.879678 2.487823 5.631946 4.120232 5.239288 5.730488 6.428762 6.051036 6.095653 1.766370 0.000000 8.345442 2.741227 5.839623 3.943270 8.280455 7.762586 3.307264 3.346538 2.168033 2.768796 3.260416 4.783036 3.603267 4.471601 1.092360 4.652161 5.011244 5.263620 6.248542 6.500009 7.506479 5.870896 9.683693 3.068375 4.125082 2.458580 3.739420 5.193488 5.443732 5.118747 5.194969 1.778063 1.777091 0.000000 3.865269 5.687086 3.921718 2.678865 3.895747 4.020916 5.347505 3.852860 4.763009 3.386520 6.169319 6.150352 2.149297 3.406821 5.418992 1.083059 2.153704 2.922623 2.810145 3.404013 3.226689 4.101363 4.960924 5.038676 6.253886 5.966663 7.199140 5.920184 6.253838 7.179379 4.305427 6.471682 5.183623 5.467038 0.000000 5.998120 5.688073 6.277435 4.597794 5.317618 5.089743 4.754806 3.380666 5.349771 3.861929 5.362804 5.227063 3.399886 2.154123 6.220706 2.144098 1.083881 5.153137 4.796710 4.738284 5.178753 4.970414 6.124150 5.883477 5.036281 5.446102 6.412453 5.197581 4.905954 6.302149 2.493309 7.223751 6.398042 6.007637 2.469984 0.000000 5.135223 4.430719 2.416758 1.013805 5.519558 5.364494 4.999991 4.094122 2.997820 2.752208 5.773290 6.180328 2.093072 4.797159 2.944212 3.233122 4.435734 2.003915 3.325107 4.116178 4.484282 4.177020 6.915581 3.019499 6.416448 5.273361 6.525039 6.007849 6.808116 6.878695 5.867997 3.819325 2.188421 3.435283 3.486193 5.339048 0.000000 5.820870 3.871088 4.891339 3.471374 4.093420 2.986324 3.865776 3.087722 3.485776 2.806066 5.335876 3.915001 2.833971 3.403065 4.915056 3.171473 3.430929 3.741147 3.160456 2.141341 4.198953 1.093462 5.346391 3.200010 5.695189 5.670845 6.012139 3.114563 4.367309 4.782924 4.130518 5.566372 5.123978 5.440257 3.800714 4.183071 4.274870 0.000000 5.996994 5.055268 5.175975 4.446728 3.902075 2.612747 5.337907 4.788577 4.660392 4.352068 6.858542 5.160515 4.277419 5.161261 6.028049 4.694279 5.109144 4.262473 3.440713 2.132451 4.287994 1.091434 5.028572 3.997798 7.299192 7.227100 7.392251 4.173079 5.698707 5.834137 5.822412 6.497824 6.119711 6.753039 5.086624 5.753555 5.200958 1.770476 0.000000 5.625575 4.001421 3.908734 2.975316 4.267596 3.310908 4.585689 3.997090 3.232879 3.135775 6.016286 4.892682 3.071213 4.695055 4.433022 3.934349 4.655686 3.027993 2.824972 2.142827 4.078417 1.090939 5.649542 2.472720 6.627586 6.160697 6.578255 4.130905 5.611183 5.552385 5.568369 4.930021 4.404319 5.240354 4.411923 5.520314 3.568276 1.763068 1.774026 0.000000 3.126435 9.731363 5.601171 6.465413 2.101061 3.169910 9.737064 8.507297 8.818697 7.904887 11.023963 9.925155 6.808197 8.176438 9.756654 6.378923 7.128171 5.333270 4.072918 4.154512 2.858058 5.517793 1.090520 8.377788 11.206046 11.085086 11.884491 9.134262 10.116345 10.861712 8.877925 10.549763 9.329525 10.286034 5.700080 7.095281 7.312293 6.117541 5.616450 6.156842 0.000000 4.222824 9.154500 6.299486 6.584909 2.063970 2.497066 8.992890 7.839528 8.470098 7.490631 10.318224 8.947349 6.582152 7.391981 9.612677 6.035233 6.479564 5.697872 4.246843 3.787876 3.350267 4.918811 1.086850 8.078336 10.406224 10.540051 11.147303 8.115375 9.028725 9.881500 7.939960 10.398410 9.380151 10.103009 5.552260 6.372786 7.539229 5.335939 4.846461 5.791826 1.779056 0.000000 3.125633 9.359595 5.874785 6.237249 2.100808 3.165135 9.113364 7.780407 8.535330 7.389838 10.287575 9.307486 6.268908 7.193356 9.503910 5.507952 6.039986 5.348856 4.065979 4.142154 2.865758 5.504445 1.090604 8.302761 10.314022 10.363518 11.220812 8.626320 9.329667 10.321639 7.787610 10.402591 9.171689 9.864101 4.766231 5.789063 7.160938 5.798286 5.765654 6.284845 1.783438 1.778982 0.000000 C17H20ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5124,.8202,.9866;3.815,.3739,-1.1001;-2.1226,2.7361,-.3936;-.1957,1.7097,.1849;-3.6406,-1.253,-.4824;-2.5998,-1.7054,-1.2329;3.9675,-.6708,-.0869;2.6446,-.6357,.6434;2.6586,1.2113,-.8415;1.8882,.4411,.1987;5.1405,-.3209,.833;4.2015,-1.9924,-.8138;.5941,.635,.6794;2.1504,-1.5277,1.5878;3.109,2.6051,-.4082;.0918,-.2451,1.6444;.8628,-1.3188,2.088;-1.496,1.68,-.212;-2.1279,.3674,-.4517;-1.6771,-.7432,-1.2138;-3.3911,-.0138,-.0195;-.3877,-.9111,-1.9481;-4.831,-2.0663,-.2655;2.0899,1.2818,-1.7749;5.2532,-1.0865,1.6054;4.9718,.6427,1.3181;6.067,-.2697,.2549;3.3605,-2.2182,-1.4733;4.3103,-2.8057,-.092;5.116,-1.9349,-1.41;2.7444,-2.371,1.9208;3.7784,3.0224,-1.1645;2.2568,3.2825,-.3058;3.6381,2.5585,.5463;-.9058,-.0909,2.0369;.4531,-1.9951,2.8293;.2236,2.6327,.1768;.3672,-1.374,-1.3065;-.5316,-1.5491,-2.8218;.0044,.0521,-2.2777;-5.7127,-1.5553,-.6537;-4.6886,-3.0028,-.7983;-4.9612,-2.2674,.7984; 0.5063097 0.1418295 0.1306717 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= 652 651 652 652 652 MxSgAt= 43 MxSgA2= 43. 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= 634 RedAO= T EigKep= 1.21D-06 NBF= 634 NBsUse= 631 1.00D-06 EigRej= 7.07D-07 NBFU= 631 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= 653 653 653 653 653 MxSgAt= 43 MxSgA2= 43. 1 5.29674941e-01 -1.73133633e+00 1.25014391e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007910609 -0.010398815 -0.007555625 -0.009296870 0.014318733 -0.003440320 0.010795415 0.001882902 -0.021322886 0.000247937 0.000768901 -0.005125305 0.011937948 -0.007440149 0.002923868 -0.001583640 0.009793952 0.016805354 -0.003618906 -0.007093494 0.010162989 -0.000906170 -0.000532456 0.001723026 0.010573196 -0.000803868 -0.008180668 0.000906831 0.001802347 -0.001884451 -0.005420809 -0.003278346 -0.001660456 -0.001182908 0.003261868 0.005022162 -0.002968253 -0.001733029 0.002094705 -0.003089215 -0.001751347 0.004542451 -0.001064485 -0.001370459 -0.006004584 0.004023370 -0.004252279 0.000438583 0.001428274 -0.003460988 0.002788874 -0.007440544 -0.000213746 0.016963994 -0.002746760 0.002264563 -0.004235485 -0.011404358 0.005988694 -0.005885166 -0.001870383 -0.000111585 -0.002351532 -0.003074868 0.002974036 0.001255702 0.006240708 -0.001984685 0.005256349 -0.000228901 0.000029550 0.000986530 0.000676925 -0.000797028 0.002018836 0.001640876 0.000342151 -0.001533950 -0.000307154 0.002283909 -0.000192927 0.001866076 0.000406458 -0.001275427 -0.000080507 -0.002216475 0.000615280 -0.001225674 0.000817242 -0.001768237 -0.001074208 0.000496711 0.000392019 -0.001425788 0.002082600 0.000715419 0.001940079 -0.000142702 -0.000216758 -0.001133287 -0.001029302 0.001765793 0.001160019 0.000512428 -0.000752458 0.000435914 -0.001170308 0.001021721 -0.000352624 0.000954311 -0.002283481 -0.001146236 -0.001418928 -0.000090181 0.001397301 0.000932655 0.001446912 -0.000453003 -0.000248934 -0.002150557 0.001269211 0.000467917 -0.001936811 -0.000588167 0.001274558 0.001423824 -0.000766972 -0.002207562 -0.000517130 0.021322886 0.004875413 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1435.11648914118 -1435.11649027754 -0.000001136361 -1435.11649028689 -0.000000009349 -1435.11649028941 -0.000000002520 -1435.11649028983 -0.000000000418 -1435.11649029003 -0.000000000199 -1435.11649028991 0.000000000114 -1435.11649028999 -0.000000000075 -1435.11649029 8 1.429843514287e+03 -7.648205963973e+03 2.640760265804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323744957 LenY= 11323312651 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) PT75042.400S 2022-07-13T04:15:03.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.477484 -0.154995 -0.437561 -0.281273 0.246909 -0.155195 0.241419 0.309341 0.226026 0.153217 -0.604433 -0.568480 0.342743 -0.639069 -0.637868 -0.376195 -0.283107 -0.210719 0.479611 -0.395230 -0.368441 -0.787197 -0.287730 0.186019 0.163609 0.165628 0.166248 0.164252 0.165025 0.162115 0.158361 0.173319 0.160571 0.172730 0.189423 0.165282 0.357278 0.203207 0.178456 0.182357 0.196505 0.200656 0.199703 -0.00000 -101.58132 -19.12558 -19.11022 -14.40930 -14.35832 -14.34292 -10.30137 -10.27690 -10.23509 -10.22964 -10.22805 -10.21742 -10.20860 -10.19273 -10.18554 -10.18292 -10.18050 -10.17985 -10.17871 -10.16543 -10.15749 -10.15511 -10.15459 -9.49578 -7.26070 -7.25046 -7.25006 -1.07250 -1.05695 -1.03816 -0.95171 -0.90254 -0.86386 -0.85947 -0.80563 -0.79053 -0.77856 -0.74916 -0.74734 -0.72526 -0.70222 -0.68930 -0.65569 -0.63854 -0.63264 -0.60023 -0.59346 -0.57233 -0.56640 -0.52921 -0.52163 -0.50069 -0.49548 -0.49137 -0.48091 -0.47716 -0.46466 -0.46113 -0.44555 -0.44098 -0.43072 -0.42886 -0.42390 -0.41894 -0.40981 -0.40295 -0.39909 -0.39520 -0.39085 -0.39010 -0.38830 -0.38451 -0.36813 -0.36741 -0.36238 -0.36010 -0.35244 -0.35091 -0.33841 -0.32696 -0.31335 -0.30526 -0.28887 -0.27449 -0.26297 -0.25710 -0.24569 -0.24107 -0.04289 -0.01847 -0.01092 -0.00404 -0.00247 0.00645 0.01527 0.01717 0.02133 0.02922 0.03505 0.03777 0.04112 0.04220 0.04714 0.05420 0.05618 0.05844 0.06098 0.06392 0.06724 0.07052 0.07146 0.07453 0.07919 0.08097 0.08464 0.08624 0.09189 0.09268 0.09863 0.10145 0.10622 0.10874 0.10979 0.11568 0.11868 0.12201 0.12525 0.12878 0.13017 0.13350 0.13768 0.13892 0.14806 0.14856 0.15164 0.15349 0.15688 0.15986 0.16346 0.16659 0.16906 0.17129 0.17154 0.17579 0.17968 0.18500 0.18770 0.19343 0.19481 0.19868 0.20096 0.20327 0.20588 0.20622 0.20938 0.21219 0.21459 0.21688 0.21835 0.22192 0.22305 0.22681 0.22932 0.23118 0.23280 0.23652 0.23895 0.24152 0.24240 0.24394 0.24792 0.25087 0.25564 0.25755 0.26276 0.26466 0.26599 0.26650 0.27045 0.27408 0.27567 0.27839 0.28021 0.28503 0.28615 0.29415 0.29625 0.29868 0.30041 0.30299 0.30694 0.31170 0.31564 0.31784 0.32398 0.32654 0.32742 0.33293 0.33527 0.33662 0.34145 0.34508 0.34950 0.35184 0.35332 0.36258 0.36764 0.37107 0.37352 0.37747 0.38865 0.39182 0.39972 0.40331 0.41080 0.41117 0.41547 0.42513 0.42972 0.43075 0.43266 0.44013 0.44875 0.45149 0.46542 0.47108 0.47657 0.48006 0.48571 0.49264 0.50849 0.51296 0.51592 0.52115 0.53044 0.53382 0.53759 0.55039 0.55626 0.55927 0.56459 0.56812 0.57050 0.57792 0.58202 0.58826 0.59519 0.59984 0.60722 0.61521 0.62280 0.63063 0.63272 0.63798 0.64332 0.64687 0.65119 0.65653 0.66424 0.66490 0.67176 0.67677 0.68120 0.68834 0.68985 0.69724 0.70379 0.71116 0.71467 0.71861 0.71923 0.72751 0.72876 0.73581 0.74017 0.74348 0.74880 0.75417 0.76067 0.76642 0.77486 0.77702 0.78149 0.78330 0.78715 0.79107 0.79678 0.80418 0.80732 0.81894 0.82769 0.83326 0.83913 0.84203 0.85317 0.85824 0.86530 0.87237 0.87657 0.88182 0.88804 0.89773 0.90936 0.91289 0.91925 0.92418 0.92797 0.93612 0.94426 0.94905 0.95939 0.96304 0.96907 0.98638 0.98940 0.99256 1.00729 1.01143 1.02147 1.02262 1.03392 1.04710 1.05532 1.06936 1.07450 1.08659 1.09034 1.10033 1.10628 1.12613 1.13585 1.13643 1.15120 1.15964 1.17198 1.17937 1.18716 1.20158 1.20848 1.22450 1.23919 1.24166 1.24512 1.25556 1.27047 1.28688 1.29508 1.30461 1.31695 1.31874 1.33315 1.35176 1.35904 1.36170 1.36913 1.38739 1.40203 1.40807 1.41872 1.44593 1.45210 1.45818 1.46529 1.47071 1.48515 1.48814 1.50130 1.50422 1.51725 1.52946 1.53067 1.53569 1.54108 1.54213 1.55962 1.56141 1.56677 1.58262 1.58569 1.58922 1.59030 1.60211 1.60702 1.61712 1.62070 1.63518 1.63858 1.64090 1.64695 1.64892 1.65209 1.65356 1.66268 1.67352 1.67871 1.68860 1.69380 1.70285 1.71741 1.72813 1.73675 1.73874 1.74785 1.75439 1.75855 1.77104 1.77326 1.77641 1.78600 1.79084 1.80429 1.80762 1.81893 1.83874 1.84972 1.85680 1.86497 1.86993 1.88083 1.89096 1.90385 1.91399 1.92792 1.94221 1.94646 1.95050 1.95841 1.96208 1.96957 1.97281 1.98847 1.99428 2.00063 2.01199 2.01470 2.02442 2.04280 2.04762 2.07058 2.07447 2.09149 2.10470 2.12105 2.13660 2.13882 2.14314 2.15210 2.15769 2.16495 2.18371 2.18695 2.21019 2.22357 2.22896 2.25076 2.27154 2.27380 2.28012 2.29233 2.31421 2.32221 2.33380 2.34225 2.36164 2.37576 2.39295 2.40957 2.41740 2.42243 2.44439 2.45209 2.46045 2.47224 2.47307 2.49197 2.50173 2.51188 2.52503 2.52858 2.53223 2.53769 2.54835 2.54969 2.57225 2.57898 2.58457 2.58703 2.59533 2.61144 2.61875 2.62128 2.62897 2.63763 2.64624 2.64959 2.65653 2.66707 2.66869 2.68303 2.68717 2.69775 2.70375 2.71547 2.73281 2.73503 2.75510 2.76414 2.77416 2.78075 2.79038 2.80062 2.81030 2.82061 2.83212 2.83809 2.84339 2.84875 2.85666 2.87253 2.88654 2.90443 2.91266 2.92668 2.93625 2.94483 2.95679 2.96182 2.96500 2.98016 2.99890 3.00530 3.03027 3.03535 3.04939 3.05671 3.07035 3.09703 3.11382 3.12397 3.14310 3.15678 3.17949 3.19366 3.21802 3.23208 3.23718 3.26023 3.30211 3.30686 3.34026 3.34144 3.37269 3.40051 3.42895 3.44802 3.46414 3.47819 3.49970 3.52969 3.56140 3.59190 3.64625 3.70515 3.72982 3.73484 3.79162 3.79745 3.81149 3.81552 3.81754 3.84279 3.85136 3.85834 3.86325 3.86522 3.88989 3.93948 3.94521 3.99291 4.01699 4.02293 4.03952 4.05717 4.11318 4.15255 4.22533 4.24186 4.24613 4.28166 4.34474 4.35707 4.37028 4.60051 4.80515 4.87105 4.98079 5.08950 5.11391 5.21079 5.22459 5.42578 5.43138 5.71670 5.76836 9.81016 23.59698 23.65664 23.80059 23.85694 23.88663 23.91793 23.93986 23.96700 23.97840 23.98667 23.99072 23.99659 24.02524 24.08066 24.08242 24.11209 24.19367 25.87789 26.17604 26.76641 35.50674 35.58734 35.65565 49.99413 50.01663 215.80944 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.510488 -0.173515 -0.454298 -0.301452 0.230512 -0.156004 0.258817 0.348994 0.167133 0.221053 -0.611527 -0.579892 0.353231 -0.642725 -0.664511 -0.355171 -0.309294 -0.200057 0.519323 -0.510614 -0.364726 -0.754057 -0.283567 0.189622 0.164645 0.167504 0.168234 0.165082 0.165967 0.163882 0.161556 0.174050 0.163062 0.173122 0.185909 0.168180 0.368313 0.210871 0.181150 0.180554 0.198550 0.201641 0.199967 -0.00000 6.83801930e-01 -1.81026440e+00 1.35265985e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7381 -4.6012 3.4381 6.0011 -134.3794 -149.2460 -144.8059 16.3441 1.0753 -3.4660 8.4311 -6.4356 -1.9955 16.3441 1.0753 -3.4660 -121.7133 -27.9710 2.9826 45.3798 -102.1917 45.5618 -12.8209 -3.5227 21.7865 -5.3493 -7825.6417 -2009.1954 -1119.0441 220.7466 84.7445 160.4289 -14.1523 -52.9712 -29.1541 -1659.3642 -1644.3572 -489.7402 5.4321 -38.0783 -22.7259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1435.1164903 3.755E-9 8.97E-6 6.2269921,-1.4439562,-4.7830358,-0.6284428,11.5758997,-4.5678408 C01 [X(C17H20Cl1N3O2)] -0.909544 -1.2340283 1.7956154 -0.000005828 0.000005730 -0.000002691 -0.000002672 0.000004717 0.000012833 0.000003330 -0.000001984 0.000002015 0.000006340 -0.000029614 -0.000004763 -0.000017780 -0.000002625 -0.000020499 0.000008015 -0.000019725 -0.000013060 0.000015402 -0.000002036 -0.000012798 -0.000008024 0.000004256 0.000001821 0.000014772 -0.000000244 0.000015694 -0.000001583 0.000002767 -0.000011165 -0.000003871 0.000002421 -0.000000716 -0.000003074 0.000002537 0.000005876 0.000003960 0.000020911 -0.000007486 -0.000001671 0.000004202 -0.000005148 -0.000003693 -0.000001749 -0.000008874 -0.000002303 -0.000005123 0.000006227 0.000001952 -0.000000177 -0.000007892 -0.000028054 0.000024230 0.000013265 0.000028753 -0.000026459 -0.000008196 0.000003451 0.000006660 -0.000000054 -0.000005805 0.000006303 0.000030479 -0.000002533 -0.000001549 0.000002992 0.000008189 -0.000015510 0.000008450 -0.000001735 0.000001521 -0.000000693 -0.000001600 0.000005202 -0.000004752 -0.000000678 0.000007127 0.000000052 0.000002396 0.000003746 -0.000000502 -0.000000487 -0.000002469 0.000001347 -0.000000233 0.000001045 -0.000000974 0.000003164 -0.000000591 0.000003761 -0.000002842 -0.000002363 -0.000004275 0.000003600 0.000005938 0.000002633 0.000001280 0.000012905 0.000001190 0.000003499 0.000010511 -0.000001097 -0.000005416 -0.000003420 -0.000003014 -0.000004247 -0.000001960 -0.000003959 0.000000892 0.000015261 0.000004472 -0.000000492 -0.000001865 0.000000903 0.000000159 -0.000006956 0.000004025 0.000004114 0.000001316 0.000004322 -0.000004106 -0.000007136 0.000003310 -0.000001743 -0.000011306 -0.000000522 -0.000002798 -0.000004443 -0.000002539 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1921,-1.7125,-.7843;-3.6637,1.7492,-.3353;2.0775,.0699,-2.6918;.0767,-.1836,-1.6751;3.5738,-.1362,1.3012;2.6733,.7754,1.7586;-3.9893,.7668,.6992;-2.809,-.1764,.6597;-2.5646,1.3064,-1.1728;-1.9842,.1437,-.4111;-5.2998,.062,.3379;-4.1018,1.5107,2.0272;-.7894,-.5472,-.6069;-2.4849,-1.199,1.5436;-3.0766,.9684,-2.5717;-.4608,-1.5914,.2648;-1.2998,-1.9079,1.3326;1.4253,-.0128,-1.6388;2.0838,.1044,-.3226;1.7642,.9215,.7944;3.2542,-.5388,.057;.6171,1.8619,.9667;4.7073,-.5589,2.1148;-1.8459,2.1307,-1.233;-5.5443,-.6872,1.0957;-5.212,-.4358,-.6301;-6.1149,.789,.2904;-3.1622,2.0163,2.2611;-4.3342,.8102,2.8333;-4.902,2.2536,1.9736;-3.1299,-1.4344,2.3823;-3.6068,1.8308,-2.983;-2.2516,.7294,-3.2482;-3.7598,.1168,-2.5354;.4565,-2.1456,.1089;-1.024,-2.714,2.0025;-.3317,-.0962,-2.5989;-.2372,1.3531,1.4217;.9044,2.6927,1.6134;.29,2.262,.0059;5.6439,-.3208,1.6095;4.6536,-.0183,3.0562;4.6548,-1.6313,2.3059; Gaussian 16 GINC-ESTREMERA APULGAR Optimization furametpyr CONF25 water EM64L-G16RevC.01 123 C1[X(C17H20ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1921,-1.7125,-.7843;-3.6637,1.7492,-.3353;2.0775,.0699,-2.6918;.0767,-.1836,-1.6751;3.5738,-.1362,1.3012;2.6733,.7754,1.7586;-3.9893,.7668,.6992;-2.809,-.1764,.6597;-2.5646,1.3064,-1.1728;-1.9842,.1437,-.4111;-5.2998,.062,.3379;-4.1018,1.5107,2.0272;-.7894,-.5472,-.6069;-2.4849,-1.199,1.5436;-3.0766,.9684,-2.5717;-.4608,-1.5914,.2648;-1.2998,-1.9079,1.3326;1.4253,-.0128,-1.6388;2.0838,.1044,-.3226;1.7642,.9215,.7944;3.2542,-.5388,.057;.6171,1.8619,.9667;4.7073,-.5589,2.1148;-1.8459,2.1307,-1.233;-5.5443,-.6872,1.0957;-5.212,-.4358,-.6301;-6.1149,.789,.2904;-3.1622,2.0163,2.2611;-4.3342,.8102,2.8333;-4.902,2.2536,1.9736;-3.1299,-1.4344,2.3823;-3.6068,1.8308,-2.983;-2.2516,.7294,-3.2482;-3.7598,.1168,-2.5354;.4565,-2.1456,.1089;-1.024,-2.714,2.0025;-.3317,-.0962,-2.5989;-.2371,1.3531,1.4217;.9044,2.6927,1.6134;.29,2.262,.0059;5.6439,-.3208,1.6095;4.6536,-.0183,3.0562;4.6548,-1.6313,2.3059; Optimization furametpyr CONF25 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 41 42 43 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/furametpyr/water/CONF25/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 7 9 18 13 18 37 6 21 23 20 8 11 12 10 14 10 15 24 13 25 26 27 28 29 30 16 17 31 32 33 34 17 35 36 19 20 21 22 38 39 40 41 42 43 1.7219 1.4633 1.451 1.2414 1.4225 1.3598 1.0138 1.3606 1.3462 1.4579 1.3333 1.5114 1.5312 1.5263 1.389 1.39 1.5063 1.5275 1.0953 1.394 1.0933 1.092 1.0932 1.0924 1.0929 1.0932 1.3993 1.397 1.0839 1.0928 1.0933 1.0924 1.3943 1.0831 1.0839 1.4764 1.4203 1.3885 1.4932 1.0935 1.0914 1.0909 1.0905 1.0869 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 13 13 18 6 6 21 5 2 2 2 8 8 11 7 7 10 2 2 2 10 10 15 8 8 9 7 7 7 25 25 26 7 7 7 28 28 29 4 4 10 8 8 17 9 9 9 32 32 33 13 13 17 14 14 16 3 3 4 18 18 20 6 6 19 1 1 5 20 20 20 38 38 39 5 5 5 41 41 42 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 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 9 18 37 37 21 23 23 20 8 11 12 11 12 12 10 14 14 10 15 24 15 24 24 9 13 13 25 26 27 26 27 27 28 29 30 29 30 30 10 16 16 17 31 31 32 33 34 33 34 34 17 35 35 16 36 36 4 19 19 20 21 21 19 22 22 5 19 19 38 39 40 39 40 40 41 42 43 42 43 43 111.8204 128.0166 117.4514 114.3961 110.7303 121.4126 127.8566 106.3551 103.1054 109.4272 107.719 112.0202 112.6088 111.5025 109.8765 128.653 121.4236 103.6266 110.0124 107.4045 114.9255 110.8454 109.6403 109.8112 120.1958 129.9291 110.0774 110.4992 110.0159 108.6658 108.5992 108.9395 110.3954 110.1862 110.0294 108.7575 109.0028 108.4248 120.0428 121.0357 118.9209 118.3618 120.8713 120.7636 109.4325 111.231 110.5917 107.8023 108.9211 108.7905 120.3424 119.4089 120.2458 120.7265 119.9932 119.2803 120.4514 121.0995 118.4319 130.2727 125.6582 103.9538 110.627 120.6224 128.7442 121.7415 129.8925 108.3184 110.8059 110.2163 111.0799 108.2553 107.6304 108.7582 110.234 107.5054 110.2084 109.5843 109.7043 109.5713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 9 9 9 7 7 7 18 18 37 37 13 13 37 37 21 23 6 6 23 23 6 6 6 21 21 21 5 5 2 2 11 11 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 7 7 14 14 7 7 10 10 2 2 15 15 24 24 2 2 2 10 10 10 24 24 24 8 8 9 9 4 4 10 10 8 8 31 31 13 13 35 35 3 3 4 4 18 18 21 21 18 18 20 20 6 6 6 19 19 19 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 9 9 9 13 13 13 13 18 18 18 18 6 6 21 21 21 21 23 23 23 23 23 23 20 20 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 8 11 12 10 15 24 10 16 10 16 3 19 3 19 20 20 1 19 1 19 41 42 43 41 42 43 19 22 10 14 10 14 10 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 9 13 9 13 17 31 17 31 8 13 8 13 8 13 32 33 34 32 33 34 32 33 34 4 16 4 16 17 35 17 35 16 36 16 36 14 36 14 36 20 21 20 21 6 22 6 22 1 5 1 5 38 39 40 38 39 40 12.9079 -106.4531 132.1668 -13.4382 109.9154 -130.8067 134.2217 -45.4818 -50.2807 130.0157 167.0165 -14.471 -8.5965 169.916 1.2519 -178.9992 -178.9637 -1.2393 1.3077 179.0321 -119.7803 -0.3841 118.9817 59.9223 179.3184 -61.3157 -0.7808 -179.9384 -7.0848 170.4154 110.4657 -72.034 -122.8988 54.6015 179.0258 58.9967 -61.3334 65.3231 -54.706 -175.0362 -61.9086 178.0622 57.7321 -59.2322 -179.3792 61.119 53.7786 -66.3683 174.1298 -179.3094 60.5437 -58.9582 -0.8619 176.511 -178.5744 -1.2015 -177.2431 2.1074 0.0019 179.3524 8.5262 -168.5125 -111.5373 71.424 123.4645 -53.5742 55.2546 174.2584 -64.7368 171.7257 -69.2706 51.7342 -62.6487 56.355 177.3598 -177.6547 2.0551 -0.8784 178.8314 177.9558 -1.43 -1.751 178.8632 0.3081 -179.6761 -179.0431 0.9727 0.5767 -179.439 179.9573 -0.0584 129.2141 -46.2351 -49.2883 135.2625 -176.134 2.9366 0.0573 179.1278 -5.3937 177.1288 178.1826 0.7051 -89.985 29.8189 150.4303 91.0259 -149.1702 -28.5589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00135 0.00231 0.00265 0.00284 0.00373 0.00413 0.00607 0.00635 0.00895 0.00938 0.01025 0.01342 0.01608 0.01729 0.01914 0.02119 0.02168 0.02276 0.02416 0.02552 0.02861 0.02890 0.04029 0.04295 0.04315 0.04362 0.04375 0.04427 0.04440 0.04555 0.04586 0.04626 0.05508 0.05645 0.05782 0.05874 0.05933 0.05946 0.06375 0.06942 0.08100 0.10378 0.10909 0.11557 0.11847 0.12095 0.12193 0.12219 0.12261 0.12370 0.12580 0.13102 0.13358 0.13963 0.14405 0.14532 0.14714 0.14941 0.15321 0.15574 0.15594 0.16483 0.17442 0.18063 0.18226 0.18452 0.18717 0.19123 0.19199 0.19340 0.20053 0.20504 0.21698 0.22478 0.23319 0.23344 0.23593 0.25322 0.26857 0.27362 0.27443 0.28065 0.29534 0.29943 0.31674 0.31830 0.32162 0.32592 0.33259 0.33328 0.33409 0.33441 0.33449 0.33475 0.33554 0.33693 0.33922 0.33937 0.34191 0.34232 0.34324 0.34488 0.34590 0.34682 0.35530 0.35715 0.35861 0.36285 0.36949 0.39362 0.40137 0.41490 0.42498 0.43547 0.45608 0.45792 0.46603 0.47013 0.50377 0.54845 0.60175 0.71305 Angle between quadratic step and forces= 77.92 degrees. 1 2 0.00054449 0.00000047 0.00000041 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.25392 2.76525 2.74196 2.34587 2.68814 2.56965 1.91581 2.57108 2.54388 2.75504 2.51952 2.85617 2.89362 2.88428 2.62489 2.62665 2.84643 2.88664 2.06975 2.63432 2.06613 2.06349 2.06589 2.06425 2.06534 2.06579 2.64432 2.63993 2.04833 2.06501 2.06612 2.06426 2.63486 2.04669 2.04824 2.79002 2.68406 2.62381 2.82180 2.06634 2.06251 2.06158 2.06078 2.05385 2.06094 1.95163 2.23431 2.04991 1.99659 1.93261 2.11905 2.23152 1.85625 1.79953 1.90986 1.88005 1.95512 1.96539 1.94609 1.91771 2.24542 2.11924 1.80863 1.92008 1.87456 2.00583 1.93462 1.91358 1.91657 2.09781 2.26769 1.92121 1.92857 1.92014 1.89658 1.89541 1.90135 1.92676 1.92311 1.92038 1.89818 1.90246 1.89237 2.09514 2.11247 2.07556 2.06580 2.10960 2.10772 1.90996 1.94135 1.93019 1.88150 1.90103 1.89875 2.10037 2.08408 2.09869 2.10707 2.09428 2.08183 2.10227 2.11359 2.06703 2.27369 2.19315 1.81434 1.93081 2.10526 2.24701 2.12479 2.26705 1.89051 1.93393 1.92364 1.93871 1.88941 1.87850 1.89819 1.92395 1.87632 1.92350 1.91261 1.91470 1.91238 0.22528 -1.85796 2.30675 -0.23454 1.91839 -2.28301 2.34261 -0.79381 -0.87756 2.26920 2.91499 -0.25257 -0.15004 2.96559 0.02185 -3.12412 -3.12351 -0.02163 0.02282 3.12470 -2.09056 -0.00670 2.07662 1.04584 3.12970 -1.07016 -0.01363 -3.14052 -0.12365 2.97431 1.92799 -1.25723 -2.14499 0.95298 3.12459 1.02969 -1.07047 1.14010 -0.95480 -3.05496 -1.08051 3.10777 1.00762 -1.03380 -3.13076 1.06673 0.93861 -1.15835 3.03914 -3.12954 1.05669 -1.02901 -0.01504 3.08070 -3.11671 -0.02097 -3.09348 0.03678 0.00003 3.13029 0.14881 -2.94110 -1.94669 1.24658 2.15486 -0.93505 0.96438 3.04138 -1.12987 2.99718 -1.20900 0.90293 -1.09343 0.98358 3.09551 -3.10066 0.03587 -0.01533 3.12120 3.10591 -0.02496 -0.03056 3.12175 0.00538 -3.13594 -3.12489 0.01698 0.01007 -3.13180 3.14085 -0.00102 2.25521 -0.80695 -0.86024 2.36078 -3.07412 0.05125 0.00100 3.12637 -0.09414 3.09148 3.10987 0.01231 -1.57053 0.52044 2.62550 1.58870 -2.60351 -0.49845 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -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 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00002 0.00001 -0.00005 -0.00004 -0.00001 -0.00004 -0.00004 0.00004 -0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00004 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00004 -0.00000 -0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00006 -0.00005 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00005 0.00005 -0.00003 0.00001 0.00004 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00015 0.00015 0.00000 -0.00003 0.00005 -0.00002 0.00005 -0.00007 0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00005 0.00002 0.00002 -0.00001 0.00030 0.00028 0.00031 -0.00029 -0.00029 -0.00034 -0.00059 -0.00067 0.00105 0.00097 0.00080 0.00099 -0.00080 -0.00061 0.00006 -0.00034 -0.00034 -0.00010 0.00009 0.00033 0.00218 0.00221 0.00217 0.00171 0.00174 0.00170 0.00000 -0.00005 -0.00020 -0.00022 -0.00017 -0.00019 -0.00020 -0.00022 0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00005 0.00001 0.00003 0.00005 0.00001 0.00003 0.00015 0.00020 0.00011 0.00017 0.00013 0.00019 -0.00046 -0.00054 -0.00049 -0.00045 -0.00053 -0.00048 -0.00042 -0.00049 -0.00044 -0.00008 -0.00001 -0.00014 -0.00006 0.00007 0.00002 -0.00001 -0.00006 -0.00003 -0.00001 -0.00005 -0.00003 0.00003 0.00001 0.00008 0.00006 -0.00056 -0.00055 -0.00075 -0.00073 -0.00005 0.00001 -0.00006 0.00000 0.00034 0.00008 0.00037 0.00010 -0.00092 -0.00091 -0.00093 -0.00098 -0.00098 -0.00100 -0.00002 -0.00004 0.00002 0.00001 -0.00005 -0.00004 -0.00001 -0.00004 -0.00004 0.00004 -0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00004 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00004 -0.00000 -0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00006 -0.00005 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00005 0.00005 -0.00003 0.00001 0.00004 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00015 0.00015 0.00000 -0.00003 0.00005 -0.00002 0.00005 -0.00007 0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00005 0.00002 0.00002 -0.00001 0.00030 0.00028 0.00031 -0.00029 -0.00029 -0.00034 -0.00059 -0.00067 0.00105 0.00097 0.00080 0.00099 -0.00080 -0.00061 0.00006 -0.00034 -0.00034 -0.00010 0.00009 0.00033 0.00218 0.00221 0.00217 0.00171 0.00174 0.00170 0.00000 -0.00005 -0.00020 -0.00022 -0.00017 -0.00019 -0.00020 -0.00022 0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00005 0.00001 0.00003 0.00005 0.00001 0.00003 0.00015 0.00020 0.00011 0.00017 0.00013 0.00019 -0.00046 -0.00054 -0.00049 -0.00045 -0.00053 -0.00048 -0.00042 -0.00049 -0.00044 -0.00008 -0.00001 -0.00014 -0.00006 0.00007 0.00002 -0.00001 -0.00006 -0.00003 -0.00001 -0.00005 -0.00003 0.00003 0.00001 0.00008 0.00006 -0.00056 -0.00055 -0.00075 -0.00073 -0.00005 0.00001 -0.00006 0.00000 0.00034 0.00008 0.00037 0.00010 -0.00092 -0.00091 -0.00093 -0.00098 -0.00098 -0.00100 3.25390 2.76520 2.74199 2.34588 2.68809 2.56961 1.91581 2.57104 2.54384 2.75508 2.51952 2.85613 2.89364 2.88430 2.62491 2.62663 2.84640 2.88668 2.06973 2.63431 2.06612 2.06348 2.06588 2.06424 2.06533 2.06578 2.64435 2.63994 2.04833 2.06500 2.06612 2.06425 2.63484 2.04668 2.04824 2.79002 2.68406 2.62375 2.82180 2.06634 2.06250 2.06159 2.06079 2.05384 2.06091 1.95160 2.23435 2.04996 1.99660 1.93260 2.11905 2.23152 1.85626 1.79953 1.90989 1.88004 1.95513 1.96541 1.94605 1.91770 2.24541 2.11925 1.80861 1.92012 1.87453 2.00581 1.93468 1.91354 1.91654 2.09781 2.26772 1.92122 1.92858 1.92012 1.89658 1.89541 1.90135 1.92676 1.92312 1.92039 1.89818 1.90246 1.89236 2.09519 2.11243 2.07555 2.06581 2.10960 2.10772 1.90993 1.94130 1.93024 1.88148 1.90104 1.89879 2.10038 2.08408 2.09868 2.10707 2.09426 2.08185 2.10227 2.11355 2.06708 2.27354 2.19330 1.81434 1.93078 2.10531 2.24699 2.12485 2.26698 1.89054 1.93396 1.92363 1.93868 1.88940 1.87851 1.89819 1.92397 1.87631 1.92345 1.91263 1.91472 1.91237 0.22559 -1.85768 2.30706 -0.23483 1.91810 -2.28335 2.34202 -0.79448 -0.87651 2.27017 2.91579 -0.25158 -0.15084 2.96498 0.02191 -3.12446 -3.12385 -0.02173 0.02291 3.12503 -2.08838 -0.00449 2.07879 1.04755 3.13144 -1.06846 -0.01363 -3.14057 -0.12385 2.97409 1.92782 -1.25742 -2.14519 0.95276 3.12463 1.02971 -1.07044 1.14012 -0.95480 -3.05494 -1.08049 3.10778 1.00763 -1.03380 -3.13076 1.06672 0.93861 -1.15835 3.03914 -3.12955 1.05668 -1.02902 -0.01501 3.08069 -3.11666 -0.02096 -3.09344 0.03683 0.00004 3.13032 0.14896 -2.94090 -1.94658 1.24675 2.15500 -0.93486 0.96392 3.04085 -1.13036 2.99673 -1.20953 0.90245 -1.09384 0.98309 3.09507 -3.10074 0.03586 -0.01547 3.12113 3.10598 -0.02494 -0.03057 3.12169 0.00535 -3.13595 -3.12494 0.01695 0.01009 -3.13179 3.14093 -0.00096 2.25465 -0.80750 -0.86099 2.36004 -3.07417 0.05126 0.00094 3.12637 -0.09379 3.09156 3.11024 0.01240 -1.57145 0.51953 2.62457 1.58772 -2.60449 -0.49944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.003155 0.000545 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.007426e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 657 A 634 A 634 1005 657 88 88 2142.5265887601 43 43 43 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 -0.0523491266 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.596448 0.000000 3.359594 6.429219 0.000000 4.479687 4.418340 2.258559 0.000000 2.686263 7.656031 4.269098 4.592437 0.000000 3.868119 6.744693 4.545199 4.410518 1.360555 0.000000 8.676594 1.463305 6.985039 4.803460 7.640585 6.746314 0.000000 7.311640 2.329937 5.930530 3.711989 6.415058 5.671740 1.511418 0.000000 7.410692 1.450984 5.038459 3.073973 6.773642 6.025877 2.413508 2.369906 0.000000 6.460029 2.324649 4.658830 2.439747 5.822553 5.176804 2.375156 1.389031 1.506264 0.000000 9.721314 2.444682 7.975162 5.746216 8.927918 8.130025 1.531235 2.522798 3.363251 3.400068 0.000000 9.331831 2.414608 7.907548 5.834237 7.883854 6.820230 1.526297 2.527382 3.555912 3.506890 2.527364 0.000000 5.119087 3.689022 3.598182 1.422500 4.779909 4.397200 3.697544 2.412569 2.628221 1.394021 4.648328 4.705915 0.000000 7.089851 3.689431 6.353322 4.237136 6.156064 5.527404 2.615477 1.389961 3.696238 2.423753 3.311665 3.192322 2.815009 0.000000 7.950874 2.440445 5.233238 3.474828 7.774804 7.200734 3.401830 3.438673 1.527542 2.557651 3.772219 4.742903 3.374733 4.688654 0.000000 4.771321 4.666677 4.236104 2.456441 4.412492 4.201876 4.266112 2.769801 3.858710 2.405841 5.114101 5.097605 1.399315 2.426137 4.630384 0.000000 5.889020 4.663074 5.613668 3.730159 5.185763 4.813219 3.845609 2.393408 4.267105 2.778120 4.568321 4.474457 2.423513 1.396992 5.164627 1.394309 0.000000 3.357768 5.540888 1.241380 1.359799 3.643517 3.704260 5.949077 4.820662 4.228097 3.627162 7.009903 6.805116 2.501042 5.179241 4.701041 3.110149 4.454924 0.000000 2.821249 5.978208 2.369430 2.437330 2.216955 2.264782 6.193947 4.998277 4.875979 4.069145 7.413139 6.764686 2.959848 5.104415 5.695112 3.113835 4.270569 1.476416 0.000000 3.914681 5.605687 3.602316 3.188649 2.156463 1.333274 5.756385 4.705060 4.770405 4.013601 7.130716 6.023101 3.262185 4.807677 5.896288 3.397948 4.205200 2.628367 1.420344 0.000000 1.721903 7.297019 3.051412 3.636343 1.346163 2.227077 7.388184 6.103814 6.227047 5.303400 8.579632 7.886276 4.097767 5.965197 7.018622 3.866860 4.923444 2.549050 1.388462 2.212758 0.000000 5.349974 4.475869 4.327626 3.384555 3.584161 2.456743 4.742319 3.998321 3.874187 3.408402 6.216453 4.849386 3.202825 4.395989 5.192495 3.685009 4.244936 3.310008 2.627132 1.493231 3.680333 0.000000 3.162428 9.022451 5.514956 5.995591 1.457906 2.458506 8.910247 7.665375 8.195664 7.186839 10.182565 9.049422 6.133674 7.243260 9.213339 5.585556 6.206230 5.015979 3.641997 3.549238 2.519219 4.889574 0.000000 7.171405 2.062928 4.665666 3.041059 6.397992 5.586593 3.191765 3.135654 1.095263 2.154659 4.321569 4.012761 2.946064 4.382311 2.158162 4.244452 4.815627 3.931907 4.514070 4.313379 5.899283 3.313201 7.834950 0.000000 9.969188 3.394190 8.544665 6.287093 9.137110 8.373072 2.165536 2.816614 4.242527 3.954168 1.093349 2.789096 5.052514 3.134088 4.720246 5.229719 4.422945 7.517171 7.799140 7.489594 8.860887 6.669164 10.302990 5.200134 0.000000 9.491616 2.694083 7.592306 5.396843 9.000526 8.327679 2.169820 2.739582 3.215290 3.286656 1.091954 3.475936 4.424016 3.569853 3.209600 4.970844 4.617786 6.726753 7.322170 7.248346 8.494626 6.465822 10.292796 4.275565 1.775380 0.000000 10.660510 2.705882 8.747907 6.568485 9.785122 8.910011 2.164662 3.463727 3.874633 4.239195 1.093223 2.754961 5.563367 4.324240 4.177902 6.134709 5.616415 7.824213 8.249985 7.896324 9.465575 6.850423 11.057361 4.727032 1.775670 1.778316 0.000000 8.790031 2.657922 7.468273 5.552001 7.136456 5.987143 2.164459 2.738071 3.557093 3.469176 3.476683 1.092352 4.519677 3.363320 4.945908 4.929287 4.441858 6.353903 6.152354 5.255460 7.249629 3.997864 8.281453 3.735601 3.786997 4.309658 3.756133 0.000000 9.599470 3.372169 8.496206 6.385164 8.110517 7.089561 2.162251 2.832706 4.407535 4.061168 2.778369 1.092928 5.122837 3.020006 5.551660 5.231436 4.341461 7.338198 7.186713 6.431250 8.192189 5.395006 9.172801 4.946714 2.593408 3.783894 3.104466 1.776381 0.000000 10.297513 2.668123 8.674578 6.636334 8.831931 7.721202 2.160447 3.465790 4.032378 4.318774 2.763470 1.093168 5.605074 4.236469 5.063949 6.117794 5.541185 7.630235 7.661108 6.899545 8.831449 5.623892 10.013447 4.431355 3.135464 3.756013 2.539562 1.779296 1.773340 0.000000 7.982305 4.219727 7.424766 5.320720 6.913350 6.240966 2.901217 2.157086 4.524432 3.406838 3.335771 3.121624 3.898797 1.083928 5.506270 3.410638 2.162301 6.240217 6.071864 5.659059 6.853183 5.187466 7.890522 5.237279 2.836062 3.795617 4.269630 3.452985 2.586936 4.112024 0.000000 8.843826 2.649561 5.957997 4.397404 8.589844 7.939611 3.851887 4.235001 2.153646 3.477631 4.125898 5.044772 4.386222 5.561372 1.092756 5.670724 6.158300 5.525202 6.514687 6.629000 7.869623 5.782977 10.041110 2.500672 5.170143 3.640114 4.253339 5.266255 5.949826 5.140443 6.298921 0.000000 7.318170 3.393959 4.414293 2.954551 7.441909 7.023206 4.313128 4.050112 2.176783 2.909256 4.753609 5.644803 3.277875 5.170579 1.093342 4.575414 5.370753 4.081716 5.267378 5.701424 6.545769 5.222770 8.879678 2.487823 5.631946 4.120232 5.239288 5.730488 6.428762 6.051036 6.095653 1.766370 0.000000 8.345442 2.741227 5.839623 3.943270 8.280455 7.762586 3.307264 3.346538 2.168033 2.768796 3.260416 4.783036 3.603267 4.471601 1.092360 4.652161 5.011244 5.263620 6.248542 6.500009 7.506479 5.870896 9.683693 3.068375 4.125082 2.458580 3.739420 5.193488 5.443732 5.118747 5.194969 1.778063 1.777091 0.000000 3.865269 5.687086 3.921718 2.678865 3.895747 4.020916 5.347505 3.852860 4.763009 3.386520 6.169319 6.150352 2.149297 3.406821 5.418992 1.083059 2.153704 2.922623 2.810145 3.404013 3.226689 4.101363 4.960924 5.038676 6.253886 5.966663 7.199140 5.920184 6.253838 7.179379 4.305427 6.471682 5.183623 5.467038 0.000000 5.998120 5.688073 6.277435 4.597794 5.317618 5.089743 4.754806 3.380666 5.349771 3.861929 5.362804 5.227063 3.399886 2.154123 6.220706 2.144098 1.083881 5.153137 4.796710 4.738284 5.178753 4.970414 6.124150 5.883477 5.036281 5.446102 6.412453 5.197581 4.905954 6.302149 2.493309 7.223751 6.398042 6.007637 2.469984 0.000000 5.135223 4.430719 2.416758 1.013805 5.519558 5.364494 4.999991 4.094122 2.997820 2.752208 5.773290 6.180328 2.093072 4.797159 2.944212 3.233122 4.435734 2.003915 3.325107 4.116178 4.484282 4.177020 6.915581 3.019499 6.416448 5.273361 6.525039 6.007849 6.808116 6.878695 5.867997 3.819325 2.188421 3.435283 3.486193 5.339048 0.000000 5.820870 3.871088 4.891339 3.471374 4.093420 2.986324 3.865776 3.087722 3.485776 2.806066 5.335876 3.915001 2.833971 3.403065 4.915056 3.171473 3.430929 3.741147 3.160456 2.141341 4.198953 1.093462 5.346391 3.200010 5.695189 5.670845 6.012139 3.114563 4.367309 4.782924 4.130518 5.566372 5.123978 5.440257 3.800714 4.183071 4.274870 0.000000 5.996994 5.055268 5.175975 4.446728 3.902075 2.612747 5.337907 4.788577 4.660392 4.352068 6.858542 5.160515 4.277419 5.161261 6.028049 4.694279 5.109144 4.262473 3.440713 2.132451 4.287994 1.091434 5.028572 3.997798 7.299192 7.227100 7.392251 4.173079 5.698707 5.834137 5.822412 6.497824 6.119711 6.753039 5.086624 5.753555 5.200958 1.770476 0.000000 5.625575 4.001421 3.908734 2.975316 4.267596 3.310908 4.585689 3.997090 3.232879 3.135775 6.016286 4.892682 3.071213 4.695055 4.433022 3.934349 4.655686 3.027993 2.824972 2.142827 4.078417 1.090939 5.649542 2.472720 6.627586 6.160697 6.578255 4.130905 5.611183 5.552385 5.568369 4.930021 4.404319 5.240354 4.411923 5.520314 3.568276 1.763068 1.774026 0.000000 3.126435 9.731363 5.601171 6.465413 2.101061 3.169910 9.737064 8.507297 8.818697 7.904887 11.023963 9.925155 6.808197 8.176438 9.756654 6.378923 7.128171 5.333270 4.072918 4.154512 2.858058 5.517793 1.090520 8.377788 11.206046 11.085086 11.884491 9.134262 10.116345 10.861712 8.877925 10.549763 9.329525 10.286034 5.700080 7.095281 7.312293 6.117541 5.616450 6.156842 0.000000 4.222824 9.154500 6.299486 6.584909 2.063970 2.497066 8.992890 7.839528 8.470098 7.490631 10.318224 8.947349 6.582152 7.391981 9.612677 6.035233 6.479564 5.697872 4.246843 3.787876 3.350267 4.918811 1.086850 8.078336 10.406224 10.540051 11.147303 8.115375 9.028725 9.881500 7.939960 10.398410 9.380151 10.103009 5.552260 6.372786 7.539229 5.335939 4.846461 5.791826 1.779056 0.000000 3.125633 9.359595 5.874785 6.237249 2.100808 3.165135 9.113364 7.780407 8.535330 7.389838 10.287575 9.307486 6.268908 7.193356 9.503910 5.507952 6.039986 5.348856 4.065979 4.142154 2.865758 5.504445 1.090604 8.302761 10.314022 10.363518 11.220812 8.626320 9.329667 10.321639 7.787610 10.402591 9.171689 9.864101 4.766231 5.789063 7.160938 5.798286 5.765654 6.284845 1.783438 1.778982 0.000000 C17H20ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5124,.8202,.9866;3.815,.3739,-1.1001;-2.1226,2.7361,-.3936;-.1957,1.7097,.1849;-3.6406,-1.253,-.4824;-2.5998,-1.7054,-1.2329;3.9675,-.6708,-.0869;2.6446,-.6357,.6434;2.6586,1.2113,-.8415;1.8882,.4411,.1987;5.1405,-.3209,.833;4.2015,-1.9924,-.8138;.5941,.635,.6794;2.1504,-1.5277,1.5878;3.109,2.6051,-.4082;.0918,-.2451,1.6444;.8628,-1.3188,2.088;-1.496,1.68,-.212;-2.1279,.3674,-.4517;-1.6771,-.7432,-1.2138;-3.3911,-.0138,-.0195;-.3877,-.9111,-1.9481;-4.831,-2.0663,-.2655;2.0899,1.2818,-1.7749;5.2532,-1.0865,1.6054;4.9718,.6427,1.3181;6.067,-.2697,.2549;3.3605,-2.2182,-1.4733;4.3103,-2.8057,-.092;5.116,-1.9349,-1.41;2.7444,-2.371,1.9208;3.7784,3.0224,-1.1645;2.2568,3.2825,-.3058;3.6381,2.5585,.5463;-.9058,-.0909,2.0369;.4531,-1.9951,2.8293;.2236,2.6327,.1768;.3672,-1.374,-1.3065;-.5316,-1.5491,-2.8218;.0044,.0521,-2.2777;-5.7127,-1.5553,-.6537;-4.6886,-3.0028,-.7983;-4.9612,-2.2674,.7984; 0.5063097 0.1418295 0.1306717 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= 634 RedAO= T EigKep= 1.21D-06 NBF= 634 NBsUse= 631 1.00D-06 EigRej= 7.07D-07 NBFU= 631 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= 653 653 653 653 653 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1435.11649028993 -1435.11649029 1 1.429843513591e+03 -7.648205965007e+03 2.640760267533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323744957 LenY= 11323312651 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13305 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.78D-14 1.00D-09 XBig12= 2.73D+02 6.56D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.78D-14 1.00D-09 XBig12= 5.69D+01 1.94D+00. 129 vectors produced by pass 2 Test12= 4.78D-14 1.00D-09 XBig12= 5.03D-01 6.86D-02. 129 vectors produced by pass 3 Test12= 4.78D-14 1.00D-09 XBig12= 1.99D-03 3.93D-03. 129 vectors produced by pass 4 Test12= 4.78D-14 1.00D-09 XBig12= 5.25D-06 1.65D-04. 111 vectors produced by pass 5 Test12= 4.78D-14 1.00D-09 XBig12= 1.01D-08 6.23D-06. 45 vectors produced by pass 6 Test12= 4.78D-14 1.00D-09 XBig12= 1.36D-11 2.51D-07. 3 vectors produced by pass 7 Test12= 4.78D-14 1.00D-09 XBig12= 1.90D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 804 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 347.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.672 -21.359 353.531 -27.259 -15.688 288.158 399.979 -25.985 371.559 -31.517 -16.607 301.933 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48566.500S 2022-07-13T05:56:32.000 -101.58132 -19.12558 -19.11022 -14.40930 -14.35832 -14.34292 -10.30137 -10.27690 -10.23509 -10.22964 -10.22805 -10.21742 -10.20860 -10.19273 -10.18554 -10.18292 -10.18050 -10.17985 -10.17871 -10.16543 -10.15749 -10.15511 -10.15459 -9.49578 -7.26070 -7.25046 -7.25006 -1.07250 -1.05695 -1.03816 -0.95171 -0.90254 -0.86386 -0.85947 -0.80563 -0.79053 -0.77856 -0.74916 -0.74734 -0.72526 -0.70222 -0.68930 -0.65569 -0.63854 -0.63264 -0.60023 -0.59346 -0.57233 -0.56640 -0.52921 -0.52163 -0.50069 -0.49548 -0.49137 -0.48091 -0.47716 -0.46466 -0.46113 -0.44555 -0.44098 -0.43072 -0.42886 -0.42390 -0.41894 -0.40981 -0.40295 -0.39909 -0.39520 -0.39085 -0.39010 -0.38830 -0.38451 -0.36813 -0.36741 -0.36238 -0.36010 -0.35244 -0.35091 -0.33841 -0.32696 -0.31335 -0.30526 -0.28887 -0.27449 -0.26297 -0.25710 -0.24569 -0.24107 -0.04289 -0.01847 -0.01092 -0.00404 -0.00247 0.00645 0.01527 0.01717 0.02133 0.02922 0.03505 0.03777 0.04112 0.04220 0.04714 0.05420 0.05618 0.05844 0.06098 0.06392 0.06724 0.07052 0.07146 0.07453 0.07919 0.08097 0.08464 0.08624 0.09189 0.09268 0.09863 0.10145 0.10622 0.10874 0.10979 0.11568 0.11868 0.12201 0.12525 0.12878 0.13017 0.13350 0.13768 0.13892 0.14806 0.14856 0.15164 0.15349 0.15688 0.15986 0.16346 0.16659 0.16906 0.17129 0.17154 0.17579 0.17968 0.18500 0.18770 0.19343 0.19481 0.19868 0.20096 0.20327 0.20588 0.20622 0.20938 0.21219 0.21459 0.21688 0.21835 0.22192 0.22305 0.22681 0.22932 0.23118 0.23280 0.23652 0.23895 0.24152 0.24240 0.24394 0.24792 0.25087 0.25564 0.25755 0.26276 0.26466 0.26599 0.26650 0.27045 0.27408 0.27567 0.27839 0.28021 0.28503 0.28615 0.29415 0.29625 0.29868 0.30041 0.30299 0.30694 0.31170 0.31564 0.31784 0.32398 0.32654 0.32742 0.33293 0.33527 0.33662 0.34145 0.34508 0.34950 0.35184 0.35332 0.36258 0.36764 0.37107 0.37352 0.37747 0.38865 0.39182 0.39972 0.40331 0.41080 0.41117 0.41547 0.42513 0.42972 0.43075 0.43266 0.44013 0.44875 0.45149 0.46542 0.47108 0.47657 0.48006 0.48571 0.49264 0.50849 0.51296 0.51592 0.52115 0.53044 0.53382 0.53759 0.55039 0.55626 0.55927 0.56459 0.56812 0.57050 0.57792 0.58202 0.58826 0.59519 0.59984 0.60722 0.61521 0.62280 0.63063 0.63272 0.63798 0.64332 0.64687 0.65119 0.65653 0.66424 0.66490 0.67176 0.67677 0.68120 0.68834 0.68985 0.69724 0.70379 0.71116 0.71467 0.71861 0.71923 0.72751 0.72876 0.73581 0.74017 0.74348 0.74880 0.75417 0.76067 0.76642 0.77486 0.77702 0.78149 0.78330 0.78715 0.79107 0.79678 0.80418 0.80732 0.81894 0.82769 0.83326 0.83913 0.84203 0.85317 0.85824 0.86530 0.87237 0.87657 0.88182 0.88804 0.89773 0.90936 0.91289 0.91925 0.92418 0.92797 0.93612 0.94426 0.94905 0.95939 0.96304 0.96907 0.98638 0.98940 0.99256 1.00729 1.01143 1.02147 1.02262 1.03392 1.04710 1.05532 1.06936 1.07450 1.08659 1.09034 1.10033 1.10628 1.12613 1.13585 1.13643 1.15120 1.15964 1.17198 1.17937 1.18716 1.20158 1.20848 1.22450 1.23919 1.24166 1.24512 1.25556 1.27047 1.28688 1.29508 1.30461 1.31695 1.31874 1.33315 1.35176 1.35904 1.36170 1.36913 1.38739 1.40203 1.40807 1.41872 1.44593 1.45210 1.45818 1.46529 1.47071 1.48515 1.48814 1.50130 1.50422 1.51725 1.52946 1.53067 1.53569 1.54108 1.54213 1.55962 1.56141 1.56677 1.58262 1.58569 1.58922 1.59030 1.60211 1.60702 1.61712 1.62070 1.63518 1.63858 1.64090 1.64695 1.64892 1.65209 1.65356 1.66268 1.67352 1.67871 1.68860 1.69380 1.70285 1.71741 1.72813 1.73675 1.73874 1.74785 1.75439 1.75855 1.77104 1.77326 1.77641 1.78600 1.79084 1.80429 1.80762 1.81893 1.83874 1.84972 1.85680 1.86497 1.86993 1.88083 1.89096 1.90385 1.91399 1.92792 1.94221 1.94646 1.95050 1.95841 1.96208 1.96957 1.97281 1.98847 1.99428 2.00063 2.01199 2.01470 2.02442 2.04280 2.04762 2.07058 2.07447 2.09149 2.10470 2.12105 2.13660 2.13882 2.14314 2.15210 2.15769 2.16495 2.18371 2.18695 2.21019 2.22357 2.22896 2.25076 2.27154 2.27380 2.28012 2.29233 2.31421 2.32221 2.33380 2.34225 2.36164 2.37576 2.39295 2.40957 2.41740 2.42243 2.44439 2.45209 2.46045 2.47224 2.47307 2.49197 2.50173 2.51188 2.52503 2.52858 2.53223 2.53769 2.54835 2.54969 2.57225 2.57898 2.58457 2.58703 2.59533 2.61144 2.61875 2.62128 2.62897 2.63763 2.64624 2.64959 2.65653 2.66707 2.66869 2.68303 2.68717 2.69775 2.70375 2.71547 2.73281 2.73503 2.75510 2.76414 2.77416 2.78075 2.79038 2.80062 2.81030 2.82061 2.83212 2.83809 2.84339 2.84875 2.85666 2.87253 2.88654 2.90443 2.91266 2.92668 2.93625 2.94483 2.95679 2.96182 2.96500 2.98016 2.99890 3.00530 3.03027 3.03535 3.04939 3.05671 3.07035 3.09703 3.11382 3.12397 3.14310 3.15678 3.17949 3.19366 3.21802 3.23208 3.23718 3.26023 3.30211 3.30686 3.34026 3.34144 3.37269 3.40051 3.42895 3.44802 3.46414 3.47819 3.49970 3.52969 3.56140 3.59190 3.64625 3.70515 3.72982 3.73484 3.79162 3.79745 3.81149 3.81552 3.81754 3.84279 3.85136 3.85834 3.86325 3.86522 3.88989 3.93948 3.94521 3.99291 4.01699 4.02293 4.03952 4.05717 4.11318 4.15255 4.22533 4.24186 4.24613 4.28166 4.34474 4.35707 4.37028 4.60051 4.80515 4.87105 4.98079 5.08950 5.11391 5.21079 5.22459 5.42578 5.43138 5.71670 5.76836 9.81016 23.59698 23.65664 23.80059 23.85694 23.88663 23.91793 23.93986 23.96700 23.97840 23.98667 23.99072 23.99659 24.02524 24.08066 24.08242 24.11209 24.19367 25.87789 26.17604 26.76641 35.50674 35.58734 35.65565 49.99413 50.01663 215.80944 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.510488 -0.173515 -0.454298 -0.301452 0.230512 -0.156004 0.258817 0.348994 0.167133 0.221053 -0.611527 -0.579892 0.353231 -0.642725 -0.664511 -0.355171 -0.309294 -0.200057 0.519323 -0.510614 -0.364726 -0.754057 -0.283567 0.189622 0.164645 0.167504 0.168234 0.165082 0.165967 0.163882 0.161556 0.174050 0.163062 0.173122 0.185909 0.168180 0.368313 0.210871 0.181150 0.180554 0.198550 0.201641 0.199967 -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 Cl O O N N N C C C C C C C C C C C C C C C C C 0.510488 -0.173515 -0.454298 0.066861 0.230512 -0.156004 0.258817 0.348994 0.356755 0.221053 -0.111144 -0.084960 0.353231 -0.481169 -0.154278 -0.169262 -0.141114 -0.200057 0.519323 -0.510614 -0.364726 -0.181481 0.316591 0.00000 6.83802307e-01 -1.81026489e+00 1.35265969e+00 4.01672226e+02 -2.13590104e+01 3.53531338e+02 -2.72588760e+01 -1.56880084e+01 2.88157773e+02 -12.7886 -5.1530 -0.0010 -0.0006 -0.0004 8.6940 24.2787 33.1469 38.8010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8128 33.0467 38.7396 66.2255 70.6537 74.4344 78.3429 99.6519 137.5974 140.7896 149.1232 173.2622 177.9740 223.4989 231.2297 233.4746 242.2491 260.5544 269.9833 275.0621 286.1808 295.8375 329.5595 344.2142 356.5802 378.1222 382.8225 431.1056 477.4827 491.0676 511.0668 540.3653 547.2269 560.7226 582.5991 593.3249 604.0626 634.4965 645.0360 655.2106 672.7443 698.2200 751.9171 765.6096 783.9614 800.5872 818.9351 844.1795 861.8168 904.2265 923.9864 940.5695 948.9355 995.1178 999.2763 1017.7916 1018.7972 1026.2700 1045.1257 1057.2256 1070.5798 1093.2212 1106.7012 1111.1996 1144.8869 1148.9399 1160.7204 1175.3701 1199.5170 1207.3616 1225.4824 1292.6793 1298.8721 1308.0246 1320.4990 1355.4847 1361.2615 1368.7735 1382.6340 1391.2712 1401.9131 1404.9627 1409.1719 1434.5527 1440.8934 1463.7955 1465.4530 1468.1397 1470.0082 1472.1916 1473.9320 1476.8185 1480.7281 1481.9653 1485.8617 1494.8537 1499.4023 1504.4008 1515.2202 1559.0168 1607.4539 1636.6595 1643.9746 3027.3749 3028.0039 3030.4598 3032.5565 3040.0743 3062.3358 3097.7739 3098.1920 3100.8969 3103.6842 3106.5325 3107.9533 3111.7107 3123.9484 3132.5851 3175.0419 3175.1127 3187.7054 3199.7120 3572.2699 5.3013 4.9490 4.4129 3.6269 3.7447 3.2614 1.5462 3.7569 6.3999 2.9917 1.4410 2.8266 2.2712 1.5162 4.3027 2.9623 1.1480 1.4175 2.7173 3.1701 2.6431 1.7116 4.6483 2.9620 6.6948 4.1151 3.0405 7.5036 4.0387 4.3192 4.7512 3.2618 2.6511 3.4461 2.4782 2.8036 4.9841 5.3368 6.6677 4.9288 3.8585 5.7350 2.9900 5.1549 3.0500 2.9743 2.8619 2.7770 5.9652 3.0563 1.4080 1.4837 3.5829 1.4381 1.9875 1.8729 1.3389 2.7406 2.2135 1.6804 2.0793 1.8255 2.1654 2.8446 2.0600 1.3009 3.9501 1.6082 2.1580 2.2899 2.3942 2.5601 2.6650 2.1462 3.8220 1.2653 3.9718 3.2634 3.6114 1.2664 1.2492 1.2406 1.3622 1.8906 2.0153 1.0474 1.1598 1.0759 1.0499 1.2264 1.0383 1.1672 1.2806 1.1027 1.0729 2.6399 2.0638 2.4869 2.9924 7.3299 5.0525 7.6222 6.4826 1.0343 1.0823 1.0353 1.0362 1.0379 1.0339 1.1020 1.1032 1.0990 1.1029 1.1041 1.1035 1.1034 1.1031 1.1072 1.0878 1.1034 1.0927 1.0959 1.0758 0.0018 0.0032 0.0039 0.0094 0.0110 0.0106 0.0056 0.0220 0.0714 0.0349 0.0189 0.0500 0.0424 0.0446 0.1355 0.0951 0.0397 0.0567 0.1167 0.1413 0.1275 0.0883 0.2974 0.2068 0.5015 0.3467 0.2625 0.8216 0.5425 0.6137 0.7312 0.5612 0.4677 0.6384 0.4956 0.5815 1.0715 1.2659 1.6345 1.2467 1.0289 1.6473 0.9960 1.7803 1.1044 1.1232 1.1309 1.1660 2.6104 1.4723 0.7082 0.7734 1.9009 0.8390 1.1693 1.1431 0.8188 1.7007 1.4245 1.1066 1.4041 1.2854 1.5626 2.0695 1.5909 1.0118 3.1356 1.3090 1.8294 1.9667 2.1185 2.5205 2.6490 2.1635 3.9266 1.3698 4.3363 3.6023 4.0677 1.4442 1.4465 1.4429 1.5937 2.2924 2.4652 1.3222 1.4676 1.3663 1.3367 1.5660 1.3290 1.4998 1.6543 1.4268 1.3957 3.4756 2.7337 3.3162 4.0479 10.4967 7.6919 12.0294 10.3227 5.5852 5.8468 5.6016 5.6144 5.6515 5.7128 6.2305 6.2391 6.2261 6.2596 6.2778 6.2804 6.2948 6.3428 6.4014 6.4608 6.5541 6.5422 6.6105 8.0882 0.6047 0.2008 0.7723 4.9830 2.0870 6.2366 0.8762 1.0908 0.5991 1.7133 1.4977 10.6181 3.4370 1.9201 1.2648 1.2345 0.3995 2.8673 1.6292 13.9023 3.2973 1.2528 5.1048 0.1725 4.7637 0.3239 0.9137 6.6590 2.7273 53.7146 10.7150 1.4151 32.0715 35.0950 58.0223 44.5368 12.9670 4.0688 6.6269 28.1157 12.1814 7.2278 74.0757 18.2359 97.8434 12.6380 15.3257 30.5023 9.2844 32.2969 0.1175 0.2451 107.4211 2.8535 30.9560 21.1810 4.5989 61.4026 10.0074 14.7615 101.8192 9.5456 20.9270 15.7487 80.6289 0.2333 108.5179 9.2552 21.6913 9.3780 14.3188 60.4103 33.6466 66.0434 59.9092 10.0427 404.0284 90.2021 126.1428 20.0177 26.4695 4.1706 37.8565 95.7116 4.5582 1.7610 7.5146 3.6245 4.8209 88.4639 26.5054 28.4436 3.3644 6.5964 15.7299 56.7120 84.4641 10.3411 99.0933 410.1479 1346.6575 4.0897 90.7664 25.2493 47.9323 43.1904 20.8746 16.8334 32.6138 52.9894 3.9044 13.4639 77.8515 24.4277 81.1130 29.0566 15.0660 11.2237 3.2173 2.3187 15.2404 7.1198 142.8053 -0.06 0.11 -0.06 0.08 0.09 0.03 0.03 -0.04 0.01 0.01 -0.08 -0.01 -0.11 0.03 0.02 -0.11 -0.04 0.07 0.09 0.07 0.00 0.07 -0.01 -0.03 0.03 0.03 0.02 0.04 -0.02 -0.02 0.05 0.09 0.04 0.17 0.10 -0.03 0.03 -0.08 -0.03 0.09 -0.05 -0.07 -0.04 0.04 0.05 0.04 -0.12 -0.06 0.07 -0.11 -0.08 0.01 -0.06 0.01 -0.04 -0.04 0.03 -0.07 -0.08 0.07 -0.07 0.03 -0.00 -0.05 -0.17 0.12 -0.17 0.10 -0.01 0.05 0.02 0.00 0.06 0.07 0.03 -0.00 0.07 0.07 0.07 0.14 0.07 0.20 0.08 -0.06 0.19 0.08 -0.05 0.19 0.15 0.00 0.11 -0.04 -0.08 -0.03 0.08 0.08 -0.07 0.01 0.02 -0.07 0.05 0.07 0.04 -0.16 -0.06 0.08 -0.14 -0.11 0.02 -0.08 -0.02 -0.09 -0.18 0.16 -0.05 -0.19 0.13 0.01 -0.20 0.10 -0.12 0.13 -0.09 -0.18 0.07 0.05 -0.24 0.16 -0.01 0.09 -0.02 0.14 0.08 0.01 0.07 0.01 0.02 -0.07 0.00 -0.02 -0.11 -0.02 0.00 0.04 -0.07 0.02 -0.04 0.04 0.02 0.08 -0.01 -0.02 -0.01 0.05 -0.01 0.00 -0.00 -0.02 -0.05 -0.04 0.05 0.17 0.13 0.02 0.10 -0.02 -0.03 -0.10 -0.05 -0.03 -0.04 0.00 -0.00 0.03 -0.06 -0.04 -0.12 -0.07 -0.04 -0.10 -0.01 0.01 -0.08 -0.03 0.02 -0.06 -0.08 0.03 -0.10 0.01 0.00 0.03 -0.12 0.06 -0.18 0.02 -0.02 0.14 0.11 -0.02 -0.03 -0.07 0.05 0.17 -0.11 0.04 0.16 0.00 0.08 0.23 0.19 -0.00 0.03 0.10 0.03 0.11 0.18 0.05 0.17 -0.06 -0.02 -0.01 0.05 0.00 0.07 -0.01 -0.01 -0.04 -0.07 0.01 0.07 -0.07 -0.04 -0.15 -0.10 -0.04 -0.12 0.02 -0.03 -0.11 -0.06 0.11 -0.22 -0.15 0.02 -0.15 -0.18 0.06 -0.24 -0.04 -0.01 0.28 -0.04 0.01 0.08 0.15 -0.07 0.15 0.02 0.04 -0.05 0.00 0.08 0.04 0.01 0.01 -0.16 -0.02 0.03 0.00 0.06 -0.04 0.10 0.06 -0.06 0.12 -0.04 -0.00 -0.03 -0.05 -0.00 -0.04 0.02 0.09 0.08 -0.02 0.04 0.02 -0.03 -0.12 -0.01 -0.10 0.04 -0.14 -0.03 0.03 -0.00 -0.07 -0.05 -0.09 0.04 0.05 0.19 -0.05 -0.01 -0.04 -0.07 -0.04 -0.09 0.01 0.02 -0.08 0.02 0.00 -0.03 0.04 -0.04 0.04 0.03 -0.00 0.00 0.04 -0.06 0.04 0.08 -0.05 0.16 0.04 0.17 0.07 -0.06 -0.19 -0.07 0.01 -0.15 0.06 -0.03 -0.12 -0.01 -0.11 0.13 -0.15 -0.14 -0.02 -0.20 -0.10 0.05 -0.13 -0.10 -0.08 -0.13 0.07 0.09 0.24 0.06 0.06 0.23 0.03 -0.04 0.20 -0.05 -0.01 -0.05 -0.09 -0.07 -0.13 -0.02 0.03 -0.01 0.03 -0.07 0.05 0.04 -0.05 0.04 0.06 -0.06 0.05 0.08 -0.14 0.07 0.13 -0.12 0.29 0.06 0.08 0.19 -0.02 0.02 -0.04 -0.14 -0.11 -0.14 0.01 0.03 0.01 -0.01 0.01 0.05 0.04 -0.00 0.03 0.04 0.00 0.04 -0.02 0.01 -0.03 -0.03 -0.03 -0.03 -0.03 -0.01 0.01 -0.03 -0.01 0.00 -0.06 0.22 -0.05 0.13 -0.03 0.11 -0.02 -0.01 0.02 -0.03 -0.06 -0.06 0.12 -0.08 0.09 -0.02 -0.04 -0.01 -0.03 -0.06 -0.05 0.00 0.02 0.01 0.00 0.03 -0.00 0.02 0.02 0.02 0.01 0.01 0.00 0.02 0.03 0.01 0.05 -0.02 0.04 -0.08 0.12 0.05 0.01 0.31 0.02 -0.16 0.25 -0.14 -0.07 0.27 -0.05 0.15 -0.20 0.13 0.22 0.06 0.19 0.12 0.01 0.10 -0.04 -0.07 -0.08 0.10 -0.07 0.08 0.18 -0.02 0.22 0.19 -0.20 0.05 -0.02 -0.05 -0.00 -0.04 -0.09 -0.07 0.00 0.00 0.06 0.01 -0.02 -0.01 0.01 0.09 -0.03 0.04 0.04 0.07 0.05 -0.08 -0.05 0.10 -0.06 0.13 0.00 0.07 0.05 -0.02 -0.05 0.05 0.01 -0.03 -0.05 -0.06 -0.05 -0.01 -0.00 0.00 -0.11 -0.06 -0.01 -0.03 -0.07 -0.01 -0.03 0.01 0.00 -0.01 0.03 0.05 0.01 0.10 0.07 0.04 0.04 0.05 -0.01 0.05 -0.01 -0.06 -0.05 -0.03 0.02 0.02 0.05 -0.05 0.02 0.08 0.03 0.25 -0.03 0.20 0.02 0.08 -0.02 0.02 0.10 0.02 -0.03 -0.03 -0.02 -0.03 -0.04 0.02 -0.05 -0.03 -0.00 -0.04 -0.03 0.01 -0.05 -0.04 0.01 -0.09 0.01 -0.06 0.11 0.22 0.05 0.05 0.00 -0.04 0.10 0.00 -0.08 0.04 -0.06 -0.09 -0.08 -0.02 0.05 -0.04 -0.01 0.04 -0.07 -0.07 -0.02 0.02 0.08 0.05 0.26 0.01 0.23 0.31 0.03 0.33 0.28 -0.21 0.18 0.02 0.08 -0.04 0.02 0.13 0.05 -0.02 0.01 -0.18 -0.03 0.03 0.04 -0.03 -0.10 0.05 -0.08 -0.05 -0.06 -0.08 0.08 0.00 -0.13 0.05 -0.15 -0.07 -0.08 -0.08 -0.10 -0.02 -0.04 0.09 -0.01 0.02 -0.06 0.03 0.19 0.02 0.02 -0.10 0.04 -0.03 0.07 0.05 -0.00 0.07 0.03 -0.03 0.02 0.00 -0.00 -0.03 0.07 -0.01 -0.04 0.03 0.01 -0.06 -0.00 -0.06 0.07 0.03 -0.03 0.02 0.02 0.03 -0.08 -0.03 0.00 -0.04 0.06 -0.01 -0.05 -0.00 0.04 -0.08 -0.03 0.03 -0.06 -0.03 0.03 0.05 -0.03 0.03 0.02 0.01 0.03 0.04 -0.02 -0.01 0.03 -0.00 0.07 0.01 0.03 -0.04 0.01 0.11 -0.03 -0.07 -0.05 -0.08 0.06 -0.00 -0.07 0.07 0.02 -0.08 0.11 0.05 -0.00 -0.02 -0.03 -0.04 0.01 0.05 -0.04 0.06 -0.05 -0.00 -0.03 0.08 -0.02 -0.04 0.05 -0.01 -0.09 0.03 0.01 -0.04 -0.00 0.06 -0.08 -0.05 0.04 -0.06 0.00 0.02 -0.08 0.01 0.04 -0.02 -0.02 0.10 -0.01 -0.01 0.08 0.04 0.10 -0.24 -0.43 0.25 -0.22 0.39 -0.27 0.34 0.04 -0.05 0.01 -0.04 0.02 -0.01 0.00 -0.02 0.01 0.08 0.01 0.00 -0.02 -0.02 0.02 -0.04 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.01 0.01 0.02 -0.01 0.01 0.00 0.01 0.01 0.02 -0.03 0.02 -0.03 0.01 0.00 0.04 0.06 -0.06 0.09 0.03 -0.00 -0.01 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.01 -0.02 0.02 0.01 -0.00 -0.01 -0.00 -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 -0.01 0.02 -0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 -0.02 0.00 0.00 -0.01 -0.00 -0.03 0.04 0.02 0.02 0.02 0.04 0.00 0.06 -0.08 0.09 0.61 -0.14 0.15 -0.32 0.44 -0.46 0.07 0.06 -0.04 0.09 0.01 -0.01 -0.00 -0.05 -0.02 -0.01 0.00 0.07 -0.01 0.01 0.01 -0.02 0.03 -0.01 0.02 -0.03 -0.01 0.00 -0.06 -0.01 -0.06 0.02 0.01 -0.03 -0.00 0.04 -0.02 -0.10 0.01 0.08 0.04 -0.00 0.01 0.00 0.08 -0.01 -0.11 -0.05 -0.12 0.03 0.02 -0.09 -0.03 0.07 -0.04 -0.10 -0.00 -0.10 -0.00 0.01 0.01 0.04 -0.02 0.05 0.06 -0.03 0.07 0.02 -0.01 0.01 0.11 -0.11 0.18 -0.05 0.06 -0.14 0.02 -0.02 -0.04 -0.13 0.01 0.08 -0.15 0.00 0.08 -0.06 0.04 0.14 0.09 -0.02 -0.04 0.00 -0.00 0.02 0.08 0.01 0.08 -0.16 -0.10 -0.17 0.02 -0.01 -0.11 0.04 0.03 -0.10 0.04 0.06 -0.09 -0.02 0.11 -0.02 -0.13 -0.02 -0.14 -0.01 0.08 -0.05 0.01 -0.19 0.24 0.14 -0.07 0.15 0.22 -0.13 0.25 -0.02 0.21 -0.02 -0.14 0.15 -0.33 -0.04 -0.14 -0.18 0.19 0.08 -0.03 -0.05 0.01 -0.01 -0.14 -0.03 0.35 -0.01 -0.01 -0.07 0.01 0.01 -0.05 -0.01 -0.05 -0.05 -0.03 0.03 0.01 -0.01 0.04 0.04 -0.04 0.01 0.01 -0.03 0.01 0.01 0.01 0.04 -0.05 -0.08 0.00 0.04 -0.04 -0.01 -0.04 -0.02 0.04 0.05 -0.04 0.01 0.05 -0.07 -0.02 -0.06 -0.05 0.01 -0.01 -0.03 -0.02 0.03 0.04 -0.02 -0.15 0.02 -0.07 -0.09 0.05 0.02 -0.11 0.05 -0.21 -0.03 0.02 0.03 0.07 -0.05 0.03 0.02 0.04 0.07 -0.02 0.05 0.06 -0.08 -0.01 0.00 -0.09 -0.12 -0.00 0.09 -0.06 0.02 0.06 -0.12 -0.03 -0.01 -0.02 0.06 0.08 -0.05 0.03 0.06 -0.05 -0.00 0.07 -0.05 -0.02 0.05 -0.09 -0.04 -0.10 -0.06 0.01 -0.03 -0.08 0.03 0.15 0.03 -0.04 0.11 0.09 -0.43 0.13 0.04 -0.28 -0.24 0.01 -0.05 -0.02 0.04 -0.06 0.24 0.02 0.22 0.11 0.02 0.02 -0.01 0.01 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 -0.03 -0.05 -0.05 -0.08 -0.10 -0.02 -0.03 -0.04 -0.05 -0.08 -0.11 -0.11 -0.01 0.07 0.11 0.02 -0.09 -0.00 -0.00 -0.02 -0.00 0.02 0.01 -0.08 -0.06 0.14 0.05 0.10 0.10 0.06 0.12 0.12 -0.00 -0.00 0.00 0.02 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.02 -0.03 0.00 0.01 -0.00 0.05 0.04 -0.07 -0.14 -0.05 0.04 -0.21 -0.05 0.11 -0.06 0.07 0.16 0.19 0.02 -0.19 0.08 -0.01 -0.13 0.17 0.10 0.01 0.01 0.04 0.05 0.04 -0.00 0.28 -0.09 -0.06 0.05 -0.23 -0.13 0.22 0.10 0.18 0.18 0.11 0.21 0.24 -0.01 0.02 0.01 -0.06 -0.23 -0.11 -0.07 0.16 -0.15 0.11 -0.01 0.16 0.00 0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.02 0.03 -0.00 0.00 0.00 0.02 0.03 -0.01 -0.00 -0.02 -0.04 -0.00 0.01 -0.02 0.00 0.01 -0.00 0.01 0.01 0.01 0.02 0.02 0.03 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.04 0.01 -0.03 -0.03 -0.01 0.02 -0.02 -0.04 -0.04 0.02 0.03 0.04 -0.03 -0.01 0.02 -0.03 -0.04 -0.05 -0.00 -0.01 -0.01 -0.01 0.02 -0.03 -0.02 0.03 -0.03 -0.00 0.02 -0.00 -0.02 0.02 -0.02 0.03 -0.01 0.06 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.05 0.02 -0.02 0.08 0.02 -0.05 0.02 -0.03 -0.06 -0.06 -0.01 0.06 -0.02 0.01 0.03 -0.05 -0.03 -0.01 0.04 0.06 0.08 -0.00 -0.00 0.05 -0.03 -0.01 -0.00 -0.06 -0.01 0.04 -0.04 -0.07 -0.08 0.00 -0.01 -0.00 0.02 -0.03 -0.03 -0.17 -0.49 -0.04 -0.03 0.41 -0.23 0.34 0.02 0.52 0.00 -0.05 -0.03 0.04 -0.03 0.05 0.00 0.04 0.01 0.02 0.04 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.03 0.01 -0.02 -0.07 0.09 -0.07 0.14 0.09 -0.06 0.13 0.00 0.01 0.01 0.01 0.01 0.02 -0.02 -0.01 -0.01 -0.02 -0.03 -0.02 0.03 0.02 -0.04 -0.03 -0.01 0.02 -0.02 -0.03 -0.05 0.00 0.02 0.03 -0.07 -0.02 0.05 -0.04 -0.04 -0.06 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.00 0.02 0.04 -0.01 0.06 0.04 -0.03 0.07 -0.02 0.07 -0.07 -0.05 0.05 -0.14 -0.01 -0.00 -0.01 0.05 0.05 -0.01 0.07 0.04 -0.07 0.01 -0.02 -0.07 -0.06 -0.01 0.06 -0.01 0.01 0.04 -0.06 -0.03 -0.01 0.02 0.05 0.08 0.01 -0.00 0.13 -0.08 -0.02 -0.03 -0.17 -0.02 0.11 -0.05 -0.06 -0.09 -0.03 -0.00 -0.02 0.02 -0.03 -0.05 0.08 0.10 -0.17 -0.08 0.09 -0.08 -0.12 0.11 -0.09 0.05 0.35 0.04 -0.21 0.23 -0.49 -0.09 -0.32 -0.22 0.04 0.05 -0.04 0.01 0.00 0.01 -0.07 -0.08 0.02 -0.03 0.02 0.08 -0.00 -0.04 0.03 -0.03 -0.04 -0.01 -0.01 0.01 0.01 -0.01 0.02 -0.00 0.03 0.03 0.01 0.02 0.05 0.03 -0.02 -0.01 0.03 -0.02 0.00 0.02 0.01 0.04 0.04 -0.01 -0.01 -0.04 0.09 0.04 -0.08 0.02 0.01 0.03 0.00 -0.01 -0.01 -0.01 -0.05 0.04 0.02 -0.06 0.03 -0.02 -0.04 -0.02 0.03 -0.05 0.03 -0.06 0.02 -0.11 -0.03 0.00 0.01 0.01 0.01 0.02 -0.04 -0.03 0.03 -0.02 -0.02 0.05 -0.01 -0.01 0.06 -0.01 0.02 0.00 -0.05 0.00 0.02 -0.01 -0.02 0.03 -0.02 -0.03 -0.08 -0.02 0.02 -0.18 0.11 0.04 0.04 0.24 0.05 -0.16 0.03 0.02 0.04 -0.00 -0.03 -0.03 -0.06 0.04 0.08 -0.12 -0.38 -0.32 -0.18 0.42 -0.38 0.10 0.09 0.28 -0.02 0.06 0.05 -0.09 0.02 -0.03 -0.03 -0.04 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.02 0.04 0.02 -0.01 -0.03 -0.03 0.02 -0.01 0.03 0.02 -0.02 0.04 -0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.00 0.02 -0.00 -0.01 0.03 -0.03 -0.02 0.04 0.03 0.05 -0.06 -0.02 -0.03 -0.01 0.01 0.02 0.05 0.06 -0.01 -0.04 -0.02 -0.03 -0.01 0.01 0.01 0.05 -0.01 0.02 -0.03 -0.03 0.03 -0.06 -0.00 0.01 -0.01 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.05 -0.01 0.03 0.07 -0.15 -0.11 -0.14 -0.13 0.23 -0.05 0.21 0.03 0.08 0.10 -0.14 -0.02 -0.01 -0.12 0.07 0.09 0.00 0.03 0.04 0.08 -0.29 0.11 -0.29 0.07 -0.06 0.41 0.48 -0.09 -0.28 -0.04 -0.06 -0.03 0.02 0.03 0.07 0.00 -0.04 0.00 -0.01 -0.00 0.02 0.01 -0.03 0.01 0.01 -0.02 -0.01 0.01 0.05 -0.01 -0.02 0.03 -0.07 -0.02 -0.04 -0.03 0.08 0.15 0.03 0.02 -0.01 -0.02 -0.08 -0.04 -0.05 -0.09 -0.04 0.03 -0.05 -0.03 -0.05 0.01 0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.02 -0.03 0.01 -0.00 -0.04 -0.03 -0.01 -0.06 -0.04 -0.04 0.06 -0.01 -0.01 0.01 -0.04 -0.05 -0.04 0.08 0.04 0.02 0.03 -0.03 -0.00 0.01 -0.08 -0.04 0.07 -0.02 0.00 -0.09 -0.03 0.02 -0.07 -0.02 0.05 -0.01 0.03 0.05 -0.08 -0.03 -0.00 0.05 0.15 0.13 0.06 -0.20 -0.10 0.05 0.02 -0.06 -0.18 -0.01 0.10 -0.01 -0.00 0.00 0.02 -0.15 0.14 0.02 0.02 -0.04 -0.09 -0.01 0.02 0.02 -0.05 0.06 0.15 0.11 0.06 0.02 -0.00 0.00 0.04 -0.02 0.05 0.06 -0.08 -0.02 0.00 -0.13 -0.04 0.10 -0.01 0.03 -0.06 -0.05 -0.05 0.08 0.33 0.21 0.20 0.04 0.19 -0.09 0.18 0.06 0.00 -0.34 -0.16 0.24 -0.19 -0.07 0.03 -0.20 -0.10 -0.02 -0.06 0.00 0.03 0.00 -0.03 0.01 0.07 -0.00 -0.07 0.03 0.16 0.03 -0.00 0.04 0.03 -0.02 0.06 -0.02 0.02 -0.02 -0.01 0.05 -0.05 0.02 0.02 -0.06 -0.03 0.02 -0.08 -0.08 -0.04 0.09 -0.06 -0.02 0.04 -0.03 -0.03 -0.01 0.10 0.06 0.01 0.06 -0.00 -0.01 0.03 -0.09 -0.03 0.09 -0.03 0.00 -0.02 0.05 -0.00 -0.02 0.06 -0.10 0.00 0.00 -0.03 0.00 0.03 -0.04 -0.01 -0.09 -0.03 -0.02 0.07 0.00 0.07 0.05 -0.08 -0.40 0.10 0.27 0.03 0.10 -0.14 0.04 -0.36 0.26 -0.06 -0.01 0.04 -0.12 0.01 0.08 -0.05 -0.10 0.05 0.19 0.14 0.04 0.15 -0.03 0.04 0.08 0.03 -0.07 -0.02 -0.04 0.03 0.02 -0.14 -0.02 0.14 -0.03 0.03 -0.06 0.02 0.26 -0.02 -0.06 -0.01 -0.05 -0.16 0.02 0.02 -0.13 -0.12 0.02 0.15 0.03 -0.09 0.09 -0.05 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.00 0.00 0.01 -0.00 0.01 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 -0.01 0.01 -0.01 -0.00 0.02 0.01 -0.00 0.03 -0.02 -0.02 0.02 0.03 0.04 -0.06 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.02 -0.01 0.01 0.01 -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 0.01 0.00 -0.00 -0.01 -0.00 -0.03 -0.01 0.03 -0.26 0.16 0.23 0.12 0.14 -0.24 0.06 -0.35 0.12 -0.14 -0.17 0.23 0.48 0.06 -0.09 -0.19 0.26 -0.37 -0.02 -0.02 0.01 -0.05 0.01 -0.07 0.02 0.00 0.05 0.08 0.01 -0.05 -0.01 0.01 -0.00 -0.02 0.01 0.01 0.02 -0.01 -0.05 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.01 0.02 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.03 0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.02 0.01 0.01 -0.00 0.01 0.01 -0.02 -0.01 -0.01 -0.02 -0.00 -0.01 -0.04 0.01 -0.01 -0.00 -0.03 -0.04 0.07 0.01 0.01 -0.02 0.00 -0.01 -0.04 -0.10 -0.01 0.06 0.02 0.02 -0.00 0.01 0.00 -0.03 0.01 -0.01 0.01 0.03 -0.01 0.04 0.01 -0.00 0.01 0.02 -0.00 0.02 0.01 0.01 0.00 0.00 0.03 0.02 0.01 -0.01 -0.03 -0.12 0.09 0.12 0.11 0.09 -0.15 0.05 -0.21 0.04 -0.01 -0.03 0.04 -0.13 0.00 0.13 0.01 -0.15 0.11 -0.00 -0.01 -0.04 -0.46 0.29 -0.10 -0.18 -0.18 0.53 0.26 -0.12 -0.15 0.03 0.04 0.02 0.01 0.00 -0.04 -0.01 0.02 0.01 0.02 0.03 0.00 0.02 0.01 0.01 -0.01 0.02 0.00 -0.00 0.02 0.02 -0.02 0.01 0.04 0.02 0.06 0.03 0.01 -0.00 0.01 0.06 -0.02 0.03 -0.12 0.02 -0.04 -0.10 0.08 0.13 0.00 -0.01 0.02 0.02 -0.02 0.04 0.05 -0.02 0.02 0.01 -0.00 -0.00 0.02 -0.04 -0.02 -0.02 -0.01 -0.03 0.15 -0.07 -0.06 0.13 -0.02 0.03 -0.02 0.04 0.01 -0.02 -0.00 -0.02 -0.03 -0.04 0.02 -0.00 0.04 0.01 -0.02 0.01 -0.02 -0.07 0.04 -0.01 -0.04 0.04 -0.07 -0.01 0.01 -0.02 -0.03 0.02 -0.05 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.07 -0.06 -0.05 0.33 -0.19 -0.21 0.17 -0.16 0.12 0.05 0.07 -0.21 0.03 -0.24 0.22 0.47 0.04 0.04 -0.02 0.15 -0.18 -0.03 -0.01 -0.01 -0.09 0.05 0.01 -0.07 -0.10 0.11 0.02 -0.08 -0.01 0.01 0.06 0.04 -0.03 0.01 -0.03 -0.14 0.10 0.22 -0.01 0.01 0.02 0.01 -0.03 0.02 -0.00 -0.02 -0.02 0.00 0.03 -0.01 -0.02 0.01 -0.03 -0.02 -0.02 -0.02 0.01 -0.05 -0.04 -0.01 -0.02 -0.01 -0.10 -0.10 -0.03 -0.02 0.01 0.01 0.01 0.04 -0.04 0.01 0.00 -0.04 -0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.02 -0.02 -0.02 -0.03 -0.03 -0.02 0.03 0.01 0.03 -0.04 -0.03 -0.02 -0.03 0.04 0.06 0.08 0.02 -0.04 -0.01 -0.05 -0.07 -0.09 -0.01 -0.01 -0.01 -0.01 -0.04 0.01 0.06 -0.05 0.06 0.05 -0.02 0.03 0.05 -0.01 0.01 0.09 0.15 0.06 -0.06 0.19 0.13 -0.00 -0.01 -0.03 0.02 -0.10 -0.06 -0.09 -0.09 0.15 -0.03 0.11 0.04 -0.01 0.01 -0.00 0.12 0.01 -0.09 -0.03 0.12 -0.11 0.09 0.13 0.16 0.08 -0.08 0.02 0.05 0.00 -0.05 -0.02 -0.07 0.01 -0.07 -0.12 -0.13 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.14 0.26 0.07 0.22 0.15 0.04 -0.06 0.22 0.09 -0.03 0.27 0.17 -0.25 0.11 0.23 0.02 0.33 0.17 0.04 -0.02 0.00 -0.00 0.00 0.01 -0.02 0.01 0.02 -0.03 -0.05 -0.05 -0.02 -0.03 -0.00 0.03 -0.08 0.07 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.01 0.01 0.04 0.02 0.02 0.06 0.03 -0.00 -0.04 0.04 -0.02 0.00 0.01 0.01 0.04 -0.02 -0.07 -0.05 0.00 0.03 -0.01 0.04 0.04 0.09 0.02 -0.00 0.03 -0.04 -0.02 -0.06 -0.08 0.02 -0.13 -0.02 -0.03 -0.01 -0.06 0.02 -0.12 0.03 0.14 0.05 -0.08 0.06 0.04 -0.03 -0.00 0.06 -0.12 0.15 0.13 0.16 0.13 -0.27 0.06 -0.27 -0.02 0.19 0.10 -0.22 -0.24 -0.05 0.01 0.21 -0.12 0.24 -0.07 -0.13 -0.14 0.04 -0.02 -0.01 -0.00 0.04 -0.10 -0.04 0.10 0.02 0.05 0.06 0.11 0.03 -0.00 0.04 -0.06 -0.03 -0.01 0.06 0.20 0.06 0.17 0.18 -0.01 -0.08 0.21 0.13 -0.04 0.13 0.06 -0.18 0.03 0.05 -0.06 0.09 0.05 0.01 -0.01 0.00 0.02 0.02 -0.00 0.04 0.01 0.02 0.01 -0.04 -0.04 -0.01 -0.01 -0.01 0.01 -0.03 0.02 -0.02 0.01 -0.00 -0.00 0.01 -0.03 0.01 0.02 -0.01 0.01 0.01 -0.02 -0.06 0.02 0.04 -0.10 -0.04 0.07 0.02 -0.01 -0.00 0.02 -0.04 -0.07 -0.02 0.03 0.01 0.07 0.01 0.04 0.06 -0.01 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.04 -0.00 -0.01 0.01 -0.02 0.01 -0.04 0.01 0.05 0.01 -0.02 0.01 0.01 0.03 0.03 -0.02 0.12 -0.13 -0.14 -0.24 -0.12 0.28 -0.09 0.35 0.03 -0.30 -0.22 0.38 0.23 0.06 0.14 -0.31 -0.02 -0.25 0.03 -0.06 -0.14 -0.02 0.06 0.03 -0.04 0.00 0.01 -0.03 0.03 0.02 0.08 0.03 0.08 0.08 -0.01 0.01 0.00 -0.04 -0.04 0.03 0.07 0.01 0.05 0.06 -0.00 -0.04 0.07 0.04 -0.02 0.03 0.01 -0.05 0.00 0.02 -0.02 0.03 0.02 0.01 -0.01 0.05 0.01 -0.00 0.01 -0.00 -0.03 -0.01 0.02 0.02 0.03 -0.10 0.12 -0.20 0.09 -0.06 0.18 0.00 0.01 0.02 -0.00 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.02 -0.02 0.00 0.03 0.01 -0.03 0.03 -0.03 0.01 0.00 -0.01 -0.01 0.02 0.03 0.01 -0.03 -0.00 -0.02 0.00 -0.02 -0.03 -0.00 -0.02 0.02 -0.01 0.03 0.04 -0.02 0.07 0.13 -0.11 0.24 -0.10 0.12 -0.20 -0.06 -0.01 -0.13 0.03 -0.02 -0.04 0.01 -0.02 -0.02 0.01 0.06 0.03 -0.00 0.05 -0.02 0.00 0.02 0.01 -0.04 0.09 -0.04 -0.05 -0.01 -0.07 -0.03 0.03 -0.03 -0.01 0.03 0.06 -0.00 -0.02 -0.00 0.02 -0.02 0.03 0.02 -0.06 -0.01 -0.02 0.01 -0.03 -0.05 -0.01 -0.03 0.03 0.02 -0.01 0.21 -0.04 -0.48 -0.37 0.10 -0.16 -0.25 0.05 -0.17 -0.06 -0.20 -0.07 0.16 -0.07 0.09 0.10 0.11 -0.00 0.01 -0.00 -0.01 0.11 0.02 0.08 0.01 0.01 -0.00 -0.02 -0.00 0.05 0.01 -0.02 0.02 -0.01 -0.00 -0.02 0.04 0.04 0.07 -0.01 -0.02 0.02 0.03 -0.09 -0.06 -0.03 -0.08 -0.08 0.05 0.17 0.01 -0.14 0.10 -0.08 -0.01 -0.03 -0.02 -0.05 -0.05 -0.02 0.07 -0.14 -0.02 0.01 0.04 0.06 -0.04 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.03 0.00 -0.02 0.01 0.01 0.01 0.03 -0.01 0.00 0.01 0.10 -0.12 -0.11 0.14 0.31 0.13 0.00 0.25 -0.16 0.02 0.15 -0.05 -0.24 0.35 -0.04 -0.21 -0.04 -0.22 -0.20 0.07 -0.16 -0.07 -0.06 -0.02 0.07 -0.14 -0.02 0.12 -0.08 0.07 0.11 -0.25 -0.05 0.05 0.13 0.13 -0.04 -0.00 0.02 -0.01 -0.01 0.05 -0.01 0.04 0.07 0.06 -0.01 0.04 0.01 0.01 0.02 -0.00 0.03 0.01 -0.04 0.00 -0.00 -0.02 -0.00 0.01 0.09 -0.04 -0.06 0.02 -0.01 -0.05 0.32 0.12 0.08 0.05 0.04 0.18 -0.10 -0.11 -0.02 -0.07 -0.12 -0.00 -0.00 0.00 -0.02 -0.02 0.05 -0.01 0.02 0.01 -0.08 0.01 0.03 -0.08 -0.00 -0.03 -0.01 0.04 0.01 -0.01 0.05 0.06 0.01 -0.07 0.15 0.07 -0.04 -0.00 0.02 -0.09 0.06 -0.10 -0.14 0.07 -0.06 0.10 -0.00 0.09 -0.03 -0.05 0.01 -0.09 -0.09 0.02 -0.03 -0.11 -0.03 -0.05 0.09 0.08 -0.14 -0.10 0.03 0.06 0.03 -0.10 -0.01 -0.07 -0.05 0.01 -0.05 0.04 -0.00 -0.01 -0.01 0.06 -0.04 -0.02 0.08 0.02 -0.00 0.04 0.05 -0.00 -0.06 0.21 0.20 -0.05 0.12 0.08 -0.08 -0.06 0.08 -0.05 -0.06 0.03 -0.11 0.11 -0.17 -0.17 0.05 -0.10 -0.00 0.06 0.18 -0.02 0.17 0.09 0.11 0.14 0.02 -0.19 0.18 0.17 -0.14 -0.08 0.04 -0.18 -0.12 0.05 -0.12 -0.07 0.04 -0.02 0.01 0.02 -0.05 -0.13 -0.09 -0.06 -0.03 -0.00 0.04 0.09 -0.01 -0.00 -0.01 0.04 -0.02 -0.02 0.02 0.04 -0.01 0.01 0.11 0.06 0.11 -0.00 -0.10 -0.02 0.10 0.05 0.11 -0.04 0.02 0.12 -0.05 0.04 -0.09 0.11 0.15 0.09 0.10 0.02 0.04 -0.10 -0.11 0.05 0.08 0.05 -0.03 0.02 -0.04 -0.13 0.02 0.01 -0.04 -0.02 0.02 -0.08 -0.04 -0.00 -0.05 -0.02 0.03 -0.03 -0.01 0.01 0.00 -0.00 -0.03 -0.02 -0.08 -0.12 0.03 -0.11 -0.03 0.08 -0.18 -0.03 0.18 0.04 0.12 0.26 -0.08 0.23 -0.12 -0.11 -0.09 -0.23 -0.06 0.05 -0.11 0.05 -0.03 -0.00 -0.08 0.02 0.15 -0.17 -0.20 0.03 -0.19 -0.13 0.10 0.04 -0.04 -0.10 -0.10 -0.16 -0.31 -0.08 0.14 0.08 -0.05 -0.00 0.04 0.05 0.04 -0.03 0.01 0.02 0.06 0.00 -0.03 -0.03 0.03 -0.01 -0.05 -0.04 -0.08 -0.03 0.02 -0.01 -0.01 -0.10 0.02 -0.04 0.04 0.04 0.02 0.01 -0.03 -0.07 -0.00 -0.00 -0.02 0.01 0.01 -0.01 0.01 0.13 0.05 0.01 0.10 0.02 -0.13 -0.02 -0.08 -0.08 0.00 -0.03 0.09 -0.12 0.07 0.02 0.13 0.09 -0.04 -0.01 0.02 0.01 0.00 -0.09 0.03 -0.12 -0.01 0.02 0.03 0.10 0.02 -0.04 -0.05 -0.01 0.01 0.01 0.00 -0.01 0.04 0.01 -0.00 0.02 0.01 -0.02 0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.13 -0.01 -0.07 -0.06 -0.30 -0.08 0.32 -0.18 0.26 0.10 -0.25 0.07 0.05 0.12 0.05 -0.01 0.14 0.10 0.04 0.13 0.12 0.01 -0.04 -0.19 0.16 -0.21 0.05 0.17 0.05 0.01 -0.01 -0.31 0.00 0.05 0.05 0.18 0.03 -0.11 -0.10 0.06 -0.06 -0.18 0.01 -0.02 -0.03 -0.04 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.03 -0.00 0.02 0.01 0.03 0.01 0.17 -0.10 -0.14 -0.00 -0.05 0.05 -0.09 0.25 -0.06 -0.07 0.09 -0.10 -0.06 -0.04 -0.06 0.00 0.06 -0.01 0.01 -0.06 0.01 0.03 -0.04 0.03 0.01 -0.04 0.08 0.01 0.01 0.09 -0.02 0.04 0.00 -0.00 -0.05 -0.05 -0.04 0.05 -0.02 0.10 -0.08 -0.00 -0.03 -0.01 0.01 0.07 -0.03 -0.02 0.12 -0.02 -0.01 -0.16 0.21 0.06 -0.03 0.05 0.20 -0.01 0.07 0.16 0.02 -0.12 0.05 -0.14 -0.05 0.03 -0.08 -0.02 0.03 -0.02 -0.07 0.10 0.04 0.11 0.07 -0.11 0.06 -0.08 -0.01 0.08 0.01 -0.01 0.01 -0.06 -0.02 -0.10 -0.10 -0.01 -0.03 -0.05 0.10 -0.11 -0.05 -0.08 -0.01 -0.04 -0.06 -0.04 -0.01 0.00 0.09 -0.00 0.06 -0.15 0.01 0.09 -0.00 -0.01 0.08 0.01 -0.39 -0.10 -0.13 -0.08 -0.37 -0.06 0.08 -0.07 -0.11 -0.06 -0.09 -0.01 0.05 -0.14 -0.05 0.08 -0.03 0.05 0.05 0.02 -0.03 -0.02 0.06 0.20 0.14 -0.04 -0.05 0.01 0.10 0.10 -0.05 -0.03 0.04 0.05 -0.07 -0.01 0.04 -0.06 0.00 -0.08 -0.01 -0.03 -0.04 -0.13 -0.04 0.01 -0.04 -0.03 0.04 -0.09 -0.00 -0.09 0.03 -0.06 0.04 0.02 0.09 0.09 0.08 0.02 0.04 0.03 -0.14 -0.02 -0.00 -0.02 -0.02 0.04 -0.02 -0.05 0.08 0.02 -0.05 0.04 0.01 -0.04 -0.06 -0.03 -0.01 0.02 0.06 -0.02 -0.05 0.04 0.04 0.01 -0.05 -0.02 -0.14 -0.12 0.01 -0.08 0.04 -0.05 -0.10 0.02 -0.15 -0.10 -0.01 -0.10 0.07 -0.27 0.05 0.07 0.08 0.20 0.06 -0.11 0.08 0.11 0.07 0.09 0.14 -0.33 -0.04 0.23 0.10 0.04 0.09 -0.33 -0.06 -0.04 -0.13 -0.06 0.02 -0.06 -0.10 0.04 0.13 0.08 -0.06 0.07 0.07 0.05 0.06 0.01 -0.10 0.08 0.11 -0.02 -0.11 -0.05 0.14 0.00 -0.07 -0.03 -0.13 -0.04 -0.06 0.08 0.07 0.10 0.07 0.07 0.06 0.09 0.01 -0.06 -0.05 -0.03 0.04 -0.11 -0.09 0.12 -0.04 -0.09 -0.03 -0.04 -0.06 0.01 0.07 0.02 -0.01 -0.04 -0.04 -0.00 0.07 0.06 -0.09 0.01 -0.06 0.04 -0.08 -0.03 -0.01 0.08 0.10 0.04 0.08 0.02 -0.01 -0.09 0.01 -0.01 0.01 0.04 -0.01 -0.03 -0.06 -0.09 -0.01 0.05 -0.05 -0.04 0.03 0.10 -0.00 -0.02 -0.05 -0.11 0.00 0.12 -0.06 -0.09 -0.05 0.04 0.04 0.00 -0.11 -0.05 -0.03 0.07 -0.01 -0.17 0.03 -0.14 -0.09 0.06 -0.06 0.09 -0.19 -0.06 0.09 -0.03 0.02 0.07 -0.03 0.01 0.04 0.06 -0.02 0.03 -0.06 0.06 0.02 -0.06 0.06 -0.03 -0.21 0.01 -0.05 -0.08 -0.01 -0.04 -0.16 -0.19 0.00 -0.08 -0.42 0.12 -0.10 -0.13 0.01 -0.06 -0.07 0.16 -0.09 -0.13 0.00 0.17 0.09 -0.29 -0.05 0.13 0.01 0.18 0.08 -0.07 0.06 0.07 -0.11 -0.02 0.06 0.01 0.11 0.01 0.03 0.16 0.00 -0.04 -0.07 -0.07 -0.00 -0.10 -0.06 0.00 0.01 0.05 -0.01 -0.10 -0.04 -0.07 -0.01 0.11 -0.02 -0.06 0.01 0.05 0.00 0.03 -0.03 0.04 0.03 -0.01 0.03 -0.12 0.06 -0.12 -0.05 0.01 -0.00 -0.01 0.06 -0.00 -0.14 0.12 0.09 0.00 0.03 0.10 -0.05 0.06 -0.06 -0.01 0.05 -0.12 -0.02 0.03 -0.08 0.04 0.11 0.00 -0.05 -0.09 -0.05 0.02 -0.12 -0.00 0.13 0.06 -0.00 0.03 0.12 0.01 0.03 0.03 -0.05 -0.02 -0.05 0.10 0.04 -0.06 0.02 0.01 -0.04 0.01 0.01 0.05 -0.10 0.00 0.00 -0.17 -0.11 0.07 0.08 -0.06 0.07 0.07 -0.04 0.08 -0.04 -0.08 0.12 0.26 0.16 -0.09 0.22 0.46 0.18 0.07 -0.08 0.21 0.05 -0.10 -0.02 0.08 0.02 -0.09 -0.03 0.04 -0.16 -0.09 0.06 -0.04 0.02 0.04 0.01 0.00 -0.00 0.01 0.12 -0.10 -0.01 -0.03 -0.02 -0.01 -0.01 0.08 0.02 -0.04 0.00 0.05 0.02 -0.00 0.15 0.06 -0.12 0.11 -0.08 -0.03 -0.09 -0.02 0.06 0.07 -0.06 0.10 0.06 0.02 0.08 -0.02 -0.05 -0.01 0.01 -0.03 -0.01 -0.05 -0.03 -0.03 -0.00 -0.06 -0.01 -0.10 0.02 -0.07 -0.03 0.13 0.02 -0.02 -0.01 0.06 -0.04 0.02 0.01 -0.00 0.06 -0.01 -0.05 -0.01 -0.04 -0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.22 -0.05 0.14 -0.16 -0.07 0.03 -0.04 -0.04 0.16 0.21 0.06 0.32 -0.14 -0.05 0.15 -0.11 0.08 0.16 -0.07 -0.37 -0.11 -0.18 -0.08 0.07 0.05 -0.20 -0.04 0.09 0.07 -0.04 0.01 -0.08 -0.02 -0.10 0.04 -0.09 0.01 0.21 0.12 0.08 -0.05 -0.20 -0.05 -0.05 0.01 -0.07 -0.05 0.03 0.06 -0.06 -0.05 0.02 0.06 0.02 -0.08 -0.01 0.02 -0.01 0.04 0.02 -0.00 -0.01 -0.01 0.07 -0.01 -0.03 0.01 0.05 0.01 -0.04 -0.05 -0.06 -0.03 0.06 -0.02 -0.05 0.00 0.00 0.04 -0.01 -0.03 0.03 0.09 -0.00 0.02 -0.03 -0.03 0.02 0.11 0.11 0.01 0.01 0.01 0.01 -0.04 -0.03 -0.06 -0.04 0.03 -0.05 0.04 -0.11 -0.01 -0.07 -0.00 -0.10 -0.06 0.01 0.02 0.06 0.08 -0.01 0.01 -0.07 0.04 -0.02 0.00 0.02 -0.06 0.04 0.07 -0.00 0.08 0.00 0.01 0.01 0.03 0.00 -0.02 -0.00 -0.10 -0.01 -0.01 0.02 0.02 -0.06 0.01 0.01 0.04 0.06 0.07 -0.00 -0.03 -0.02 0.02 -0.04 -0.04 0.00 -0.05 -0.05 -0.11 -0.07 -0.27 0.03 0.01 0.08 -0.05 -0.13 0.01 -0.08 -0.13 0.03 -0.15 -0.15 -0.07 0.13 0.04 0.12 -0.24 0.06 0.71 0.07 0.03 -0.05 0.02 0.05 -0.03 -0.08 0.05 0.04 -0.01 -0.07 -0.02 0.10 0.02 -0.02 0.04 -0.02 -0.02 -0.01 0.01 0.01 0.03 0.05 -0.10 -0.06 0.07 -0.01 0.02 0.02 -0.09 -0.03 -0.00 -0.04 -0.01 -0.02 -0.02 0.09 0.01 -0.07 0.05 -0.05 0.01 0.01 0.05 0.01 -0.05 -0.13 -0.08 0.04 0.01 0.04 0.00 -0.06 -0.03 -0.02 -0.03 0.07 0.02 0.03 0.13 0.04 0.10 -0.00 -0.02 0.04 0.17 -0.11 -0.14 -0.05 -0.01 0.08 -0.07 0.03 -0.00 0.00 0.02 -0.04 0.02 0.04 -0.04 0.05 0.03 0.00 -0.01 -0.04 -0.03 0.00 0.03 0.13 0.00 -0.08 -0.03 0.02 -0.06 -0.02 0.09 0.13 0.06 0.20 -0.07 -0.05 0.05 -0.05 0.00 0.05 -0.03 -0.23 -0.09 0.03 0.10 0.26 0.02 0.02 -0.06 0.05 0.12 -0.05 0.07 0.17 -0.02 0.01 0.10 0.22 -0.16 -0.29 -0.21 -0.10 0.09 0.48 0.07 0.03 -0.04 0.04 0.02 -0.02 -0.03 0.03 0.01 -0.05 -0.04 0.01 -0.03 -0.03 0.02 -0.01 -0.00 0.01 0.01 0.01 0.00 0.04 0.05 -0.05 -0.01 -0.02 -0.03 0.03 -0.01 -0.04 0.02 -0.06 -0.03 0.07 0.02 -0.02 -0.07 0.06 -0.02 -0.02 -0.03 0.07 0.04 -0.01 -0.05 0.08 0.00 0.01 -0.08 -0.03 -0.07 -0.01 0.10 0.06 0.08 -0.01 -0.04 -0.04 -0.09 0.07 0.01 -0.03 -0.01 0.07 -0.01 -0.05 -0.03 -0.04 0.07 0.00 -0.00 0.01 -0.05 0.02 0.04 0.00 0.09 0.03 -0.05 -0.04 -0.02 -0.04 -0.01 0.01 -0.02 0.00 0.01 -0.01 -0.02 -0.02 -0.13 -0.09 -0.12 0.01 -0.05 -0.01 -0.09 -0.09 -0.09 0.04 -0.00 0.04 0.01 0.16 0.13 0.02 0.12 0.11 -0.06 -0.12 0.03 0.05 0.02 0.05 -0.01 -0.05 -0.00 -0.04 -0.08 0.02 0.05 0.05 -0.11 -0.12 0.02 0.06 -0.23 0.12 0.71 -0.07 -0.07 0.00 -0.16 -0.05 0.07 0.06 -0.07 -0.07 0.01 0.07 0.03 -0.14 -0.03 0.05 -0.00 0.06 0.03 0.01 0.00 -0.00 -0.09 -0.03 0.11 0.06 -0.07 -0.01 -0.01 -0.05 -0.04 0.05 -0.04 -0.01 0.06 0.03 -0.01 0.02 -0.07 0.04 0.03 0.03 -0.03 -0.08 0.02 0.06 -0.05 -0.02 -0.04 0.04 0.02 0.04 0.01 -0.09 -0.05 -0.01 -0.01 -0.03 0.05 0.09 -0.05 0.01 0.02 -0.00 0.02 0.07 0.00 0.02 0.05 -0.12 0.01 -0.08 0.03 -0.06 0.00 0.04 -0.02 0.09 0.03 -0.06 -0.02 -0.03 -0.07 0.00 0.03 0.04 0.04 0.00 -0.04 0.03 0.04 0.11 0.09 0.10 -0.04 0.04 -0.04 0.03 0.06 0.02 0.01 -0.03 -0.06 0.01 -0.15 -0.11 0.01 -0.06 -0.05 0.05 0.10 -0.01 0.02 -0.12 -0.07 0.07 0.09 -0.02 0.06 0.03 -0.03 0.05 0.09 0.07 0.04 0.00 -0.16 -0.29 0.09 0.69 -0.11 -0.06 0.04 -0.19 -0.05 0.09 0.03 -0.07 -0.05 0.07 0.10 0.02 -0.06 0.01 0.03 0.04 0.08 0.01 -0.00 0.01 0.01 0.03 -0.08 -0.03 -0.04 -0.06 -0.02 0.16 0.10 -0.11 0.02 -0.10 0.01 0.08 0.01 -0.02 0.03 0.01 0.04 -0.11 -0.05 -0.19 0.05 0.00 -0.03 -0.07 0.02 -0.02 0.10 0.02 0.05 -0.02 0.04 0.01 -0.01 0.09 0.24 -0.02 0.05 -0.07 -0.00 0.02 0.00 -0.15 -0.15 0.04 0.04 -0.02 0.10 0.09 0.04 0.03 -0.01 0.04 0.05 -0.01 0.10 -0.02 -0.08 -0.01 -0.11 -0.02 -0.00 -0.00 -0.10 -0.05 0.03 0.13 0.01 -0.07 0.17 0.03 0.05 0.18 0.04 0.05 0.04 -0.01 -0.04 -0.08 0.14 0.05 -0.04 -0.02 -0.05 -0.06 0.02 -0.05 0.12 0.17 -0.00 -0.04 0.12 0.02 -0.06 -0.06 0.01 -0.02 0.05 0.01 -0.24 -0.38 -0.11 0.21 -0.05 0.17 0.11 0.13 0.07 -0.09 -0.07 0.04 -0.10 -0.06 0.05 0.11 -0.08 -0.07 -0.04 0.05 0.04 -0.22 -0.08 0.05 -0.10 0.00 0.04 -0.02 0.02 0.01 0.01 -0.01 -0.03 0.04 0.03 0.03 -0.06 -0.00 -0.01 0.05 0.05 -0.20 0.07 -0.16 0.05 0.01 0.04 -0.00 -0.06 -0.11 -0.11 0.03 -0.02 0.03 -0.01 -0.03 0.00 0.03 0.00 0.01 -0.02 0.07 0.04 0.03 0.12 0.11 0.02 -0.03 0.03 0.00 -0.01 -0.00 -0.01 -0.01 -0.03 0.01 0.00 -0.01 -0.04 -0.04 -0.06 -0.06 -0.03 -0.06 -0.11 -0.04 -0.03 0.08 -0.11 0.16 -0.21 0.01 0.10 0.23 0.16 -0.06 0.03 -0.00 0.03 0.02 -0.03 -0.02 0.11 -0.00 0.04 0.01 -0.04 -0.03 -0.06 0.08 0.08 -0.05 0.09 0.06 -0.04 -0.00 0.00 0.08 0.07 0.19 -0.02 -0.01 -0.03 -0.03 -0.05 -0.04 0.00 0.07 0.00 -0.07 -0.13 -0.13 -0.01 0.03 -0.00 -0.11 0.02 -0.19 -0.26 0.03 0.16 -0.13 0.01 0.08 -0.20 0.02 0.15 0.18 0.12 -0.01 0.13 0.10 0.02 0.32 0.26 -0.03 0.00 -0.00 -0.01 -0.02 0.01 0.03 -0.05 -0.07 -0.02 0.09 0.02 0.04 -0.16 0.08 -0.22 0.17 -0.07 0.29 -0.01 -0.04 0.02 0.04 0.09 0.07 -0.04 0.03 -0.04 0.01 0.03 -0.02 -0.01 0.00 0.01 0.02 -0.06 -0.03 -0.00 -0.09 -0.07 -0.03 0.03 -0.04 -0.01 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.00 0.03 0.08 0.04 0.02 -0.00 0.06 -0.02 -0.08 0.20 -0.22 0.10 -0.11 0.21 0.04 0.01 -0.06 -0.15 -0.07 -0.00 -0.03 0.00 -0.05 0.02 0.04 0.04 -0.07 0.01 -0.03 -0.00 0.03 0.02 0.04 -0.06 -0.07 0.04 -0.09 -0.07 0.03 0.01 -0.01 -0.05 -0.04 -0.17 0.02 0.03 0.04 0.04 0.06 0.06 -0.01 -0.10 -0.00 0.04 0.08 0.07 0.03 -0.02 0.03 0.21 -0.04 -0.04 -0.21 -0.03 0.21 0.17 -0.11 0.01 0.31 -0.11 -0.08 -0.24 -0.18 0.05 -0.12 -0.11 0.07 0.01 0.03 0.04 0.03 -0.04 -0.04 0.00 -0.02 -0.00 0.08 -0.02 -0.00 -0.11 -0.11 -0.05 -0.11 0.12 0.04 -0.03 0.12 0.12 -0.00 0.05 -0.01 -0.06 -0.14 -0.15 0.04 -0.04 0.08 -0.00 -0.04 0.01 0.01 -0.00 -0.01 -0.03 0.09 0.05 0.05 0.12 0.11 0.04 0.01 0.03 0.01 -0.03 -0.00 0.01 0.05 -0.04 0.01 0.04 -0.08 -0.11 -0.12 0.04 -0.06 0.00 -0.04 0.08 0.05 -0.02 0.01 0.02 0.13 0.20 -0.02 -0.10 -0.09 -0.05 0.01 0.03 -0.01 0.09 0.01 -0.04 -0.04 0.11 -0.00 0.02 -0.02 -0.06 -0.07 -0.06 0.10 0.09 -0.05 0.13 0.09 -0.04 0.02 0.02 0.09 0.13 0.26 -0.04 -0.08 -0.07 -0.05 -0.09 -0.09 0.02 0.13 -0.00 -0.06 -0.08 -0.15 -0.03 0.05 -0.10 -0.37 0.01 0.18 0.20 -0.03 -0.12 0.15 -0.02 -0.10 0.22 -0.03 -0.13 -0.14 -0.16 -0.00 0.09 0.00 -0.03 -0.08 -0.11 0.00 -0.01 0.01 0.01 0.08 -0.07 -0.02 -0.00 -0.02 -0.00 0.03 0.03 0.01 0.01 -0.02 -0.01 0.02 -0.03 0.01 -0.02 0.07 -0.07 0.06 0.04 0.00 0.14 -0.11 0.19 -0.05 -0.08 0.07 -0.12 -0.03 -0.10 -0.02 0.12 0.06 -0.13 -0.09 -0.05 0.06 0.07 -0.06 0.00 -0.06 0.01 -0.11 0.05 0.08 0.03 0.06 -0.13 0.04 0.02 0.02 0.04 -0.01 0.04 -0.03 0.02 -0.05 -0.01 0.01 -0.05 -0.03 0.01 0.01 -0.00 -0.01 0.00 0.13 -0.04 0.20 -0.19 -0.10 -0.16 -0.08 -0.06 -0.03 -0.10 -0.05 -0.08 0.02 0.05 0.04 -0.00 0.18 0.11 0.00 0.14 0.09 0.02 0.07 0.01 -0.17 -0.09 -0.17 -0.16 -0.23 -0.19 0.06 0.39 0.00 -0.01 0.11 0.30 0.16 0.02 -0.10 0.12 -0.01 0.03 -0.08 0.01 0.08 0.03 -0.02 0.01 0.02 -0.01 0.02 0.01 0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.03 -0.05 -0.08 0.06 0.04 -0.02 0.12 -0.02 -0.04 -0.05 0.04 0.12 -0.12 -0.01 0.00 0.00 0.02 0.01 -0.03 0.01 -0.02 0.03 0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.03 0.02 0.03 -0.04 0.01 -0.00 0.06 -0.04 -0.01 -0.02 0.00 -0.02 0.01 0.01 -0.00 0.03 -0.03 0.12 -0.02 -0.25 -0.11 0.15 -0.25 0.13 0.02 0.27 0.07 -0.11 0.17 -0.05 0.01 0.08 -0.11 -0.06 0.02 0.01 -0.01 0.04 -0.01 -0.01 -0.02 -0.01 -0.00 -0.02 -0.04 -0.02 -0.04 0.00 0.03 0.01 0.00 0.03 0.01 -0.00 0.05 0.02 -0.00 0.08 -0.01 -0.04 -0.03 -0.03 -0.02 -0.03 -0.02 0.01 0.05 -0.00 -0.02 0.06 -0.00 0.05 0.00 -0.03 0.20 -0.10 -0.26 0.18 -0.08 -0.26 -0.47 0.04 0.12 -0.14 -0.02 -0.10 -0.10 -0.03 0.06 -0.19 -0.11 0.07 -0.04 0.02 0.04 0.00 -0.00 -0.00 0.04 0.00 -0.03 0.07 -0.05 0.03 -0.04 0.07 -0.01 -0.01 0.01 0.00 0.01 0.03 0.01 0.00 0.00 -0.01 0.07 0.05 0.16 0.01 0.00 -0.03 -0.13 -0.14 -0.10 -0.02 -0.00 -0.02 0.01 -0.02 -0.01 -0.08 0.10 0.05 0.05 -0.12 0.02 0.02 0.07 0.01 -0.07 0.00 -0.02 0.08 0.11 0.05 0.01 -0.07 -0.04 -0.02 -0.01 -0.01 0.01 0.02 0.01 -0.02 -0.01 0.02 0.01 0.00 0.00 -0.00 0.00 0.00 0.13 0.09 -0.09 -0.08 -0.01 -0.02 -0.06 -0.02 -0.00 0.01 0.01 0.04 0.03 -0.03 -0.03 0.02 -0.03 -0.02 0.02 0.01 0.01 -0.23 -0.46 -0.34 0.00 0.04 -0.03 0.03 0.08 -0.00 0.05 0.11 -0.00 -0.21 -0.37 -0.23 -0.13 -0.12 -0.27 -0.11 0.10 -0.08 0.00 -0.02 -0.01 -0.04 -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 -0.06 -0.03 0.08 -0.10 0.04 -0.12 0.12 -0.09 -0.03 0.00 0.00 -0.01 -0.06 -0.06 -0.03 -0.00 -0.01 0.02 0.11 0.00 -0.01 -0.01 0.00 -0.02 0.06 -0.11 -0.09 -0.06 -0.02 -0.04 -0.01 0.05 0.03 0.15 -0.07 0.10 -0.02 0.09 -0.06 0.01 0.04 0.01 -0.05 0.00 0.01 0.02 0.11 0.02 -0.06 0.10 0.32 -0.08 0.10 -0.14 0.00 -0.10 0.03 0.04 -0.03 0.04 0.02 -0.03 -0.00 0.05 0.03 -0.01 0.05 0.03 -0.06 -0.05 -0.01 -0.03 -0.08 -0.01 -0.06 -0.07 -0.02 -0.06 -0.01 0.07 0.03 -0.01 0.04 0.02 -0.01 0.08 0.04 -0.23 -0.14 -0.27 0.01 -0.00 -0.02 0.04 0.08 0.02 0.04 0.02 -0.01 -0.20 -0.16 -0.32 -0.03 -0.18 -0.28 0.16 -0.11 0.16 0.15 0.05 -0.10 0.09 0.06 -0.08 -0.15 0.07 0.07 0.03 -0.00 -0.01 0.07 0.03 -0.01 0.05 0.02 -0.01 0.00 -0.00 -0.01 0.05 0.01 -0.06 0.06 -0.07 -0.04 0.05 0.10 -0.07 -0.01 0.01 -0.01 -0.03 0.01 -0.01 -0.01 -0.00 0.01 -0.02 0.04 0.07 -0.00 0.00 -0.02 -0.06 0.03 0.04 0.01 0.00 0.01 0.01 -0.04 -0.02 -0.10 0.04 -0.03 0.02 -0.10 -0.01 0.00 0.01 -0.00 -0.04 -0.03 -0.02 -0.00 -0.06 -0.05 -0.02 -0.03 0.21 -0.11 0.06 -0.15 0.02 -0.04 0.05 0.00 -0.03 0.06 0.03 -0.01 0.00 0.03 0.02 -0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.02 0.03 -0.04 -0.05 0.03 -0.07 -0.06 0.01 0.02 -0.00 0.21 0.15 0.28 0.02 0.05 0.04 0.01 0.01 0.02 -0.02 -0.03 0.01 0.17 0.23 0.45 0.20 0.31 0.41 -0.04 0.15 0.02 0.13 0.00 -0.10 -0.03 0.03 -0.02 -0.07 0.03 -0.01 0.01 0.00 0.00 0.04 0.02 -0.00 0.04 0.02 -0.01 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.03 -0.03 -0.01 0.01 0.06 -0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.02 0.06 -0.07 -0.09 0.08 -0.01 0.05 -0.04 0.16 -0.05 0.04 -0.07 0.05 0.03 0.02 0.01 -0.04 -0.05 0.00 0.03 -0.08 -0.07 0.09 0.01 -0.02 -0.12 0.02 0.14 -0.03 -0.02 -0.04 -0.10 0.16 -0.00 -0.02 0.07 -0.04 0.02 -0.05 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.01 -0.00 0.00 0.01 0.01 -0.00 0.06 0.11 0.16 -0.07 -0.03 -0.02 0.05 -0.01 0.09 0.13 0.02 0.13 0.00 -0.12 -0.01 -0.02 0.06 0.07 0.02 -0.18 -0.05 -0.03 -0.03 -0.35 -0.19 -0.28 -0.22 -0.11 -0.20 -0.20 0.08 0.30 -0.02 0.05 -0.08 -0.22 -0.20 -0.28 -0.09 -0.02 0.08 -0.07 0.04 0.00 -0.03 -0.00 0.01 -0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.07 -0.03 0.10 -0.01 0.03 0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 0.04 0.05 -0.06 0.11 0.10 0.10 0.03 -0.02 0.01 -0.01 -0.08 -0.11 -0.04 -0.00 -0.06 0.01 0.00 -0.02 0.11 0.07 0.12 -0.08 -0.01 -0.11 0.01 -0.00 0.01 -0.02 -0.08 -0.07 -0.04 -0.05 0.02 -0.02 -0.01 -0.09 -0.01 -0.03 0.05 -0.01 0.01 -0.01 -0.03 -0.00 0.00 0.02 -0.00 -0.02 0.02 0.01 -0.00 0.15 0.06 -0.06 -0.23 -0.06 -0.09 -0.13 -0.05 0.01 0.08 0.02 0.13 -0.00 -0.04 0.02 -0.03 0.08 0.08 0.02 -0.11 -0.02 0.12 0.26 0.23 -0.05 -0.03 -0.06 -0.03 -0.05 -0.05 0.04 0.11 -0.00 0.13 0.24 0.18 0.24 0.30 0.50 -0.08 0.01 -0.04 -0.00 -0.01 0.01 0.03 -0.01 -0.01 0.04 -0.01 -0.01 0.02 0.01 -0.00 0.02 0.02 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.11 -0.08 0.18 0.02 -0.02 -0.00 -0.01 0.04 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 0.04 0.10 -0.13 -0.01 -0.06 -0.03 0.08 -0.01 -0.11 0.00 0.07 0.05 0.03 0.03 -0.03 0.02 0.02 -0.05 -0.07 -0.02 -0.06 0.05 -0.05 0.06 0.04 0.03 -0.04 -0.03 0.02 0.04 -0.00 -0.00 -0.00 0.01 -0.01 0.04 0.01 0.01 -0.03 0.01 0.00 0.00 0.02 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.21 -0.13 -0.20 -0.24 -0.09 -0.11 0.01 -0.04 0.10 0.17 0.00 0.20 -0.06 -0.11 0.09 -0.11 0.25 0.23 0.02 -0.34 -0.08 -0.04 -0.13 0.01 0.08 0.38 0.20 -0.09 -0.16 0.09 -0.13 -0.17 0.05 -0.05 -0.06 0.03 -0.08 -0.06 -0.09 -0.00 0.03 -0.02 -0.00 0.00 -0.00 -0.03 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.05 0.02 0.03 -0.01 0.03 -0.02 0.01 0.01 -0.04 -0.10 -0.15 -0.05 0.05 0.03 -0.01 0.12 0.01 -0.05 -0.02 0.02 -0.01 -0.03 0.04 0.06 0.03 -0.00 0.02 -0.05 -0.01 -0.04 0.02 0.02 0.02 0.00 -0.04 -0.03 0.01 0.07 0.07 -0.01 -0.07 -0.00 0.01 -0.04 0.00 0.03 0.02 -0.06 0.01 0.03 -0.04 -0.06 -0.01 0.15 0.27 0.04 -0.11 0.06 0.00 -0.02 0.28 0.10 -0.10 -0.20 0.03 0.10 -0.20 -0.14 0.03 0.06 0.10 0.01 -0.01 -0.01 -0.00 0.06 0.01 0.06 0.04 -0.00 0.03 0.04 -0.10 -0.05 0.02 -0.02 -0.01 0.02 -0.02 0.00 0.07 0.06 0.17 -0.06 -0.06 -0.07 -0.06 -0.11 -0.09 0.02 0.12 0.00 0.04 -0.01 -0.04 -0.02 0.20 0.10 -0.15 -0.13 -0.03 -0.25 0.02 0.15 -0.21 0.02 0.12 -0.19 0.03 0.14 -0.19 -0.14 0.02 -0.14 -0.13 0.02 -0.18 -0.14 0.03 0.01 -0.00 -0.00 -0.10 0.14 -0.02 -0.05 0.01 -0.00 0.05 -0.07 0.03 -0.01 -0.01 -0.00 -0.03 -0.02 0.01 -0.12 0.03 0.02 -0.05 0.01 0.05 0.15 0.01 -0.03 -0.01 0.00 -0.02 0.06 0.04 0.09 -0.03 -0.09 -0.06 0.02 -0.03 0.05 0.04 -0.08 0.02 0.05 -0.11 -0.02 -0.05 0.03 0.00 0.04 0.07 -0.08 0.04 0.04 -0.03 -0.04 0.01 0.03 -0.02 -0.00 0.01 -0.04 -0.02 0.01 0.04 -0.01 -0.02 0.03 0.02 -0.01 0.12 0.23 -0.01 0.15 0.01 0.06 0.25 0.06 0.13 -0.02 -0.04 -0.05 0.12 -0.34 -0.18 0.08 -0.02 0.01 0.06 0.05 0.09 0.01 -0.05 0.12 -0.12 0.13 -0.03 -0.24 -0.45 -0.18 -0.06 0.18 0.05 -0.06 -0.03 0.00 0.01 0.13 -0.05 0.15 -0.12 0.09 0.05 0.00 -0.03 0.06 -0.00 -0.03 0.03 -0.00 -0.02 0.03 0.03 -0.00 0.01 0.01 -0.00 0.03 0.03 -0.01 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 -0.01 -0.00 0.00 0.02 0.02 0.02 0.01 0.03 0.03 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.02 0.01 -0.02 0.02 -0.03 0.00 -0.02 -0.02 -0.04 -0.05 -0.07 -0.09 -0.00 0.00 -0.00 0.05 0.07 0.08 0.00 0.01 0.01 0.01 0.01 0.01 -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 -0.01 -0.02 0.01 -0.10 -0.05 -0.07 0.02 -0.02 0.04 0.00 -0.03 0.01 -0.01 0.06 0.01 -0.00 -0.08 -0.06 -0.01 -0.01 -0.04 0.26 0.38 0.50 0.01 0.00 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.24 -0.42 -0.47 -0.04 -0.02 -0.04 0.04 -0.01 0.01 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.07 0.07 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.08 0.08 -0.03 0.08 -0.10 0.01 0.01 0.00 0.01 0.01 0.01 0.02 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 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 -0.25 -0.22 -0.30 0.38 0.01 0.26 -0.14 -0.25 -0.15 -0.12 0.32 0.11 -0.06 -0.35 -0.25 -0.08 -0.16 -0.24 -0.05 -0.09 -0.10 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.05 0.09 0.09 -0.02 0.01 -0.01 0.02 -0.02 0.02 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 -0.15 0.16 -0.01 0.05 -0.01 0.01 -0.06 0.12 -0.03 0.00 0.01 0.00 0.02 0.02 -0.00 0.09 -0.13 0.12 0.11 -0.06 -0.03 0.11 0.04 -0.04 0.08 -0.01 -0.02 -0.06 -0.07 -0.05 0.04 0.03 0.08 -0.01 -0.00 -0.05 0.01 0.04 -0.03 0.04 -0.10 -0.04 -0.08 -0.03 0.07 -0.01 -0.04 0.05 -0.05 -0.05 0.02 0.02 -0.03 -0.03 0.02 0.00 -0.01 0.02 0.01 -0.00 -0.02 0.01 0.01 -0.02 -0.01 0.01 -0.03 0.20 0.04 0.04 0.06 0.06 -0.26 -0.03 -0.20 -0.08 0.03 -0.06 -0.12 0.36 0.17 -0.06 -0.15 -0.11 -0.06 -0.01 -0.08 -0.01 0.03 -0.00 -0.06 0.15 0.02 -0.20 -0.38 -0.12 -0.09 0.05 0.04 -0.09 -0.05 0.07 0.14 -0.20 -0.00 -0.19 0.18 -0.14 -0.04 -0.00 0.02 -0.05 -0.00 0.03 -0.01 0.00 0.01 -0.02 -0.02 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 -0.01 -0.00 -0.00 0.01 -0.03 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.04 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.04 -0.01 -0.03 0.03 -0.02 -0.00 -0.03 -0.03 0.03 0.02 0.02 -0.02 0.00 0.01 0.03 0.01 0.07 -0.01 -0.03 0.01 0.04 0.04 0.04 -0.04 -0.05 -0.10 0.02 0.02 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.07 0.13 -0.05 -0.02 0.03 0.03 -0.14 -0.02 -0.08 0.04 0.05 0.05 -0.06 0.14 0.09 -0.05 -0.00 -0.00 -0.02 -0.09 -0.07 -0.15 -0.25 -0.27 -0.05 -0.08 -0.06 -0.02 -0.03 -0.05 0.03 0.05 -0.01 -0.14 -0.29 -0.29 0.17 0.46 0.49 0.06 -0.05 0.03 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.02 0.00 0.00 -0.03 0.08 -0.01 0.00 0.01 0.01 0.02 0.01 -0.00 -0.08 0.05 -0.01 0.07 -0.02 -0.01 0.03 -0.09 0.00 0.06 -0.09 0.01 -0.01 0.06 0.06 -0.05 -0.04 -0.03 0.03 -0.02 -0.04 -0.01 0.09 -0.02 0.01 0.06 -0.00 0.00 0.01 0.06 -0.04 -0.07 -0.02 -0.04 -0.03 0.01 0.01 -0.03 -0.02 0.02 -0.00 -0.01 0.01 0.00 -0.00 -0.02 0.01 0.01 -0.01 -0.00 0.00 -0.09 -0.22 0.06 0.06 -0.07 -0.07 0.34 0.06 0.17 -0.13 -0.13 -0.15 0.11 -0.26 -0.17 0.09 0.01 0.00 0.04 0.16 0.13 -0.12 -0.05 -0.21 0.09 0.11 0.09 0.05 0.09 0.08 -0.01 -0.05 0.01 -0.15 -0.18 -0.22 0.31 0.11 0.33 -0.13 0.12 -0.08 -0.04 -0.01 0.02 -0.03 -0.01 0.02 0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.02 0.01 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.06 -0.05 -0.04 0.17 0.10 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 -0.01 0.01 0.00 -0.02 -0.00 -0.04 -0.02 -0.05 -0.11 -0.02 0.03 -0.05 -0.04 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.00 -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 0.10 0.23 0.06 0.42 0.12 -0.25 -0.41 0.17 0.35 0.12 0.21 0.08 -0.34 -0.17 0.09 0.10 0.23 0.02 0.00 0.00 0.00 -0.01 0.03 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 0.01 -0.01 0.01 -0.03 -0.02 -0.03 0.01 -0.03 0.00 -0.01 -0.01 0.01 0.07 0.03 -0.09 -0.06 -0.04 0.08 -0.01 0.00 0.01 -0.00 0.02 0.01 0.02 0.02 -0.01 0.02 -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 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.07 0.04 -0.38 -0.07 -0.11 -0.20 -0.10 0.10 0.36 0.08 0.39 0.11 0.04 -0.17 0.16 -0.26 -0.22 -0.03 0.46 0.15 -0.02 -0.02 -0.06 0.03 0.11 0.05 -0.02 -0.04 0.02 -0.03 -0.02 0.02 0.02 0.00 0.00 -0.01 0.02 0.00 0.01 -0.01 0.01 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.06 -0.09 0.05 0.01 0.01 0.00 -0.02 0.05 -0.01 -0.00 0.01 0.00 0.01 0.01 -0.00 -0.04 0.05 -0.04 0.07 -0.04 -0.03 -0.06 0.21 -0.02 0.10 0.06 -0.04 0.01 0.04 0.00 -0.06 -0.03 0.02 0.05 -0.03 -0.03 0.07 -0.07 0.02 -0.07 -0.11 0.03 -0.12 0.01 0.06 -0.02 -0.02 0.03 -0.03 -0.02 0.00 0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.19 0.42 -0.15 -0.10 -0.06 -0.08 0.12 0.00 0.11 0.03 -0.04 0.03 0.11 -0.11 -0.17 0.11 -0.09 -0.08 -0.00 0.29 0.13 0.05 -0.07 0.07 -0.17 -0.43 -0.23 0.02 0.02 -0.15 0.10 0.06 -0.07 -0.15 0.08 -0.01 0.05 -0.09 0.01 -0.10 0.09 -0.06 -0.03 0.00 0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.02 0.00 0.01 0.00 0.01 0.00 0.06 0.03 0.16 -0.03 -0.11 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 -0.09 0.07 0.05 0.02 -0.06 0.05 -0.05 0.07 0.06 -0.08 -0.08 -0.10 -0.05 0.02 0.04 -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 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 0.01 -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 0.01 0.02 -0.23 0.22 0.31 0.60 -0.05 -0.22 -0.11 0.10 0.36 -0.12 -0.17 -0.05 0.18 0.10 -0.05 -0.11 -0.19 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.02 0.01 0.07 -0.04 -0.04 -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 0.01 -0.00 -0.01 -0.03 0.02 0.05 -0.06 0.04 -0.11 -0.01 0.05 0.03 0.04 -0.10 0.11 -0.03 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 0.55 0.03 -0.40 -0.24 0.27 -0.12 -0.54 0.11 0.01 -0.06 -0.08 -0.01 0.07 0.03 -0.02 -0.04 -0.08 -0.00 -0.00 0.00 0.00 0.06 -0.05 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 0.04 -0.04 0.05 -0.01 -0.00 -0.11 0.15 0.07 -0.05 -0.07 0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.00 0.02 -0.04 0.03 -0.00 0.09 -0.06 -0.10 0.07 -0.02 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.20 0.10 0.13 0.10 0.02 0.03 0.05 0.03 -0.04 -0.09 0.00 -0.10 0.02 0.02 -0.04 0.03 -0.05 -0.04 -0.02 0.09 0.01 -0.15 -0.02 0.06 0.02 0.53 0.17 -0.25 -0.50 -0.00 -0.30 -0.13 0.11 0.08 -0.06 -0.01 -0.04 0.04 0.01 0.00 0.01 -0.03 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.04 0.02 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.01 -0.01 0.04 -0.01 0.00 -0.01 0.07 -0.01 -0.01 -0.04 -0.00 -0.02 0.01 0.01 -0.01 0.01 0.04 0.02 -0.01 0.14 -0.07 -0.02 0.01 0.01 -0.05 -0.11 0.09 -0.01 -0.06 -0.06 0.07 0.01 0.01 0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.13 -0.16 0.14 0.07 0.04 0.05 -0.04 0.01 -0.06 -0.03 0.03 -0.03 -0.00 0.05 0.00 0.01 -0.05 -0.04 -0.01 0.01 -0.02 0.56 0.07 -0.37 0.08 0.16 0.11 -0.02 -0.05 0.09 -0.10 -0.16 0.01 -0.19 0.36 -0.29 -0.17 0.02 0.11 -0.00 -0.03 0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.03 -0.01 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 0.02 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 0.01 -0.04 0.03 -0.01 -0.02 -0.15 -0.12 -0.14 0.00 0.01 0.06 -0.00 -0.01 0.02 -0.00 -0.00 0.02 -0.01 0.00 -0.01 0.03 -0.01 -0.01 0.13 0.03 0.12 0.00 0.02 -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 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.11 0.11 -0.15 0.07 0.01 0.03 0.03 0.02 -0.03 -0.04 0.00 -0.05 -0.00 0.07 -0.00 0.01 -0.06 -0.05 -0.03 0.06 -0.01 0.13 0.05 -0.06 -0.22 0.14 -0.14 -0.14 -0.22 -0.26 0.12 0.71 0.15 -0.02 0.11 -0.09 -0.09 0.01 0.03 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.03 0.01 -0.06 -0.01 -0.01 0.10 0.01 -0.05 -0.06 -0.11 -0.03 0.01 0.00 -0.00 0.03 -0.01 -0.01 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.03 0.00 0.00 -0.05 0.13 0.07 -0.08 -0.04 0.04 0.03 0.22 0.09 0.05 0.02 -0.03 0.00 -0.13 -0.07 0.03 0.01 -0.01 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.03 -0.02 -0.03 0.02 -0.02 -0.03 0.02 -0.00 -0.00 0.00 0.05 0.03 -0.06 -0.01 0.04 0.01 -0.04 -0.01 0.01 0.03 0.01 0.01 -0.03 -0.01 0.01 -0.02 0.03 0.04 -0.04 0.01 -0.12 0.02 -0.05 -0.00 -0.06 -0.03 0.05 -0.06 0.02 0.20 -0.07 -0.11 0.13 0.26 0.16 -0.62 -0.34 0.14 0.05 0.32 0.03 0.00 -0.00 -0.00 0.06 -0.02 -0.01 -0.00 0.02 -0.00 0.02 0.02 0.01 0.01 0.02 0.00 0.02 0.01 -0.00 -0.04 -0.11 0.11 -0.09 -0.01 0.06 -0.07 0.02 0.00 0.03 -0.00 -0.04 0.03 0.07 -0.06 0.02 0.06 -0.08 0.06 -0.02 -0.01 0.00 0.01 -0.01 0.04 -0.01 0.00 -0.05 0.01 0.02 0.04 0.02 -0.03 -0.03 -0.02 -0.00 -0.01 -0.05 -0.01 0.02 -0.02 -0.02 -0.02 0.04 0.03 -0.01 0.01 0.01 -0.00 -0.03 -0.01 -0.35 0.06 0.17 -0.30 -0.09 -0.16 0.02 -0.08 0.22 0.20 -0.08 0.20 -0.07 -0.18 0.12 -0.11 0.29 0.22 0.08 -0.30 -0.01 0.12 0.05 -0.11 -0.04 0.13 0.01 -0.07 -0.13 -0.05 -0.05 0.09 0.05 -0.07 0.03 -0.02 0.25 -0.11 -0.03 -0.02 0.04 -0.02 -0.02 -0.02 0.00 -0.06 -0.01 0.03 -0.00 -0.00 -0.02 0.02 0.04 0.03 -0.11 -0.06 0.02 -0.00 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 0.03 -0.03 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 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.06 -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 -0.01 -0.00 0.01 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.47 -0.33 0.32 0.15 -0.14 0.29 0.63 0.18 -0.01 -0.01 0.01 0.01 0.02 -0.00 -0.00 0.02 -0.08 0.01 -0.12 -0.04 -0.02 -0.03 -0.10 -0.03 -0.09 -0.06 0.01 0.03 -0.09 0.08 0.05 -0.03 -0.00 -0.02 0.02 -0.01 0.01 -0.00 -0.01 -0.02 0.06 -0.02 -0.04 0.04 -0.05 -0.03 0.06 -0.02 0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.02 0.10 0.04 -0.00 0.04 0.24 0.08 -0.10 0.10 0.10 0.14 -0.12 -0.12 0.05 -0.05 -0.05 0.01 0.08 0.03 -0.12 0.06 0.05 -0.17 -0.11 -0.16 0.11 -0.02 0.16 0.01 -0.14 0.01 0.01 -0.22 -0.02 0.01 0.22 0.16 0.08 -0.04 0.12 0.02 0.02 -0.03 -0.01 0.01 -0.00 -0.02 -0.04 -0.02 -0.01 0.02 0.01 -0.01 0.03 -0.00 0.10 -0.09 0.03 -0.25 0.02 -0.09 0.13 0.10 -0.04 0.28 0.03 -0.15 0.04 0.00 0.04 -0.05 -0.14 -0.11 0.34 0.19 -0.08 0.01 -0.19 -0.02 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.08 0.06 -0.08 -0.07 0.02 0.04 -0.01 -0.02 0.02 0.03 0.01 -0.05 0.04 -0.04 0.01 0.05 -0.02 0.04 0.05 0.00 -0.02 -0.03 -0.02 0.03 0.01 0.01 0.00 -0.05 0.03 0.01 0.07 -0.02 -0.02 0.01 0.00 -0.00 0.01 0.03 0.01 -0.02 0.01 0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.13 -0.10 0.08 0.10 0.09 0.13 -0.09 -0.00 -0.09 0.06 0.12 0.06 -0.05 0.23 0.07 -0.07 -0.17 -0.12 -0.08 -0.04 -0.16 -0.26 -0.10 0.22 0.00 0.02 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.02 -0.09 0.18 -0.13 0.61 -0.35 -0.02 -0.09 0.03 -0.04 0.02 0.01 -0.01 0.04 0.00 -0.02 0.01 -0.00 0.00 -0.01 -0.02 -0.01 0.04 0.02 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.00 0.02 -0.03 0.01 -0.00 0.01 0.01 0.01 0.01 -0.00 0.14 0.12 0.17 0.00 -0.01 -0.05 -0.01 0.01 -0.01 -0.04 -0.00 0.05 -0.05 -0.04 -0.04 -0.06 -0.03 -0.07 -0.06 0.03 0.01 -0.01 -0.00 0.02 0.00 -0.01 0.00 0.01 0.06 -0.05 0.04 -0.05 0.03 0.00 0.01 0.00 -0.00 -0.03 -0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.12 0.03 -0.09 -0.06 0.01 0.01 -0.18 -0.02 -0.14 -0.09 0.04 -0.09 0.10 -0.36 -0.16 0.13 0.09 0.05 0.09 -0.04 0.15 -0.21 -0.10 0.13 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.03 0.00 -0.05 0.37 -0.31 0.40 -0.28 0.03 0.14 -0.08 0.06 -0.02 -0.01 0.01 -0.03 -0.00 0.02 -0.01 0.00 -0.00 0.01 0.01 0.01 -0.02 -0.01 0.01 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.06 0.19 0.10 -0.06 0.00 -0.01 -0.03 -0.03 0.02 0.06 0.05 -0.09 -0.01 -0.08 -0.03 -0.01 -0.05 -0.04 0.09 -0.05 -0.01 0.01 -0.02 0.02 0.02 0.01 0.02 -0.04 -0.07 0.07 -0.02 0.06 -0.04 -0.00 -0.02 -0.01 0.00 0.03 0.01 -0.02 0.01 0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.32 -0.22 0.18 0.01 0.09 0.12 -0.25 -0.02 -0.21 -0.04 0.15 -0.04 0.07 -0.19 -0.11 0.07 -0.05 -0.04 0.03 -0.08 0.01 0.01 -0.04 -0.02 -0.02 0.02 -0.01 -0.02 -0.05 -0.02 0.00 0.10 0.04 0.02 -0.39 0.34 -0.29 0.23 -0.04 -0.18 0.11 -0.09 0.02 0.01 -0.01 0.03 0.00 -0.02 0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.01 0.01 -0.00 0.02 -0.03 0.00 -0.01 0.01 0.01 0.01 0.01 -0.00 0.10 -0.12 -0.05 0.06 0.07 -0.07 -0.02 -0.07 0.06 -0.01 0.16 -0.15 -0.04 0.05 0.03 -0.05 0.03 0.01 -0.02 0.04 -0.01 0.04 -0.08 0.04 0.02 0.02 0.01 -0.03 -0.01 0.03 -0.00 -0.02 0.01 0.02 0.01 0.01 -0.00 -0.03 -0.01 0.02 -0.01 -0.01 -0.03 0.00 0.02 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.30 -0.25 0.21 0.03 -0.10 -0.13 0.20 0.05 0.09 -0.11 -0.16 -0.11 0.02 -0.01 -0.05 0.07 0.09 0.06 0.02 0.18 0.13 -0.43 -0.27 0.44 0.00 0.05 0.02 -0.02 -0.03 0.02 -0.02 0.05 0.03 -0.03 -0.02 0.03 -0.04 0.00 0.02 0.10 -0.06 0.05 -0.02 -0.01 0.01 -0.03 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.01 0.01 -0.03 -0.01 0.01 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.02 0.09 -0.02 0.16 -0.03 -0.10 -0.06 0.04 0.05 -0.04 -0.02 0.03 0.01 0.05 -0.04 -0.01 -0.02 0.02 -0.06 0.02 0.02 0.01 0.01 -0.01 0.02 0.00 -0.01 0.04 -0.15 0.08 0.05 -0.01 -0.02 0.00 0.00 -0.01 0.04 -0.04 0.01 0.01 0.02 -0.02 -0.06 -0.04 -0.02 -0.07 -0.00 0.03 -0.03 -0.03 0.00 0.05 0.04 -0.01 0.00 0.01 -0.00 -0.09 0.02 0.05 0.16 -0.05 -0.08 -0.04 0.01 0.01 -0.03 -0.03 0.03 0.04 -0.00 0.03 -0.03 -0.01 0.05 -0.05 0.02 0.02 0.01 -0.04 -0.02 -0.25 -0.13 0.23 0.01 0.02 0.01 0.00 -0.01 0.03 -0.01 0.01 0.01 -0.04 0.45 -0.39 -0.27 0.19 -0.01 -0.09 0.14 -0.09 0.01 -0.03 -0.03 0.03 -0.02 0.02 0.06 -0.02 -0.03 -0.09 -0.16 -0.15 0.20 0.11 -0.05 -0.00 -0.24 0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.06 -0.05 0.03 0.18 -0.04 -0.11 -0.06 0.06 0.06 0.09 -0.01 -0.05 -0.04 -0.03 0.04 -0.01 0.00 -0.01 0.04 -0.01 -0.02 -0.03 0.00 0.02 -0.03 -0.00 0.02 -0.02 0.12 -0.07 -0.05 0.00 0.03 0.00 -0.00 0.00 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.03 -0.01 -0.02 -0.07 -0.03 0.02 -0.01 -0.06 -0.02 0.02 0.04 0.01 -0.00 0.02 0.01 -0.10 0.02 0.06 -0.04 0.05 0.01 0.07 -0.04 -0.04 0.07 0.04 -0.03 -0.06 -0.04 -0.05 0.04 0.01 -0.07 0.09 -0.00 -0.01 -0.00 0.08 0.06 0.24 0.11 -0.21 -0.01 0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.03 -0.39 0.33 0.27 -0.17 -0.00 0.23 -0.13 0.14 -0.02 -0.05 -0.02 -0.01 -0.03 0.04 0.05 -0.02 -0.05 -0.11 -0.19 -0.18 0.23 0.13 -0.05 -0.00 -0.28 0.01 -0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.01 -0.00 0.00 0.02 -0.00 -0.03 0.01 0.02 0.01 -0.01 -0.01 0.13 -0.05 -0.05 -0.11 -0.03 0.08 -0.09 -0.05 0.08 -0.05 0.05 0.01 -0.04 0.01 0.02 -0.04 0.01 0.01 0.12 -0.05 -0.03 -0.00 -0.01 0.00 0.03 0.01 -0.03 -0.01 -0.04 0.04 -0.01 0.06 -0.04 -0.00 -0.02 -0.00 0.01 0.01 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.68 -0.01 -0.37 0.08 -0.06 -0.08 0.10 0.05 -0.01 -0.06 -0.08 -0.05 0.04 -0.00 -0.08 0.12 0.03 0.01 0.01 0.09 0.10 0.13 0.05 -0.09 0.03 0.09 0.01 -0.03 -0.08 0.11 -0.13 -0.00 0.06 -0.01 0.02 -0.01 0.21 -0.08 -0.05 -0.22 0.12 -0.10 0.01 0.01 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.03 0.03 -0.03 -0.02 0.01 0.00 0.05 -0.00 -0.00 0.00 0.00 -0.03 -0.02 0.05 0.02 -0.01 0.01 -0.04 0.08 -0.03 -0.02 0.00 0.01 0.01 -0.01 -0.01 0.19 -0.05 -0.10 -0.15 0.11 0.00 0.06 0.05 -0.08 0.10 -0.09 0.00 -0.06 0.02 0.03 -0.06 0.00 0.03 -0.06 -0.17 0.14 -0.13 -0.03 0.09 -0.02 -0.01 0.03 0.01 0.08 -0.06 0.14 -0.02 -0.06 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.02 -0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.46 0.05 0.22 0.15 -0.10 -0.12 0.13 0.09 -0.06 -0.10 -0.10 -0.08 0.06 0.05 -0.13 0.19 0.03 0.02 0.01 0.13 0.12 0.27 0.12 -0.25 -0.03 -0.07 -0.02 0.00 0.03 -0.11 0.10 -0.01 -0.04 -0.00 0.17 -0.15 -0.06 0.13 -0.06 -0.08 0.11 -0.08 0.02 0.02 -0.01 0.02 0.00 -0.01 0.01 -0.00 0.01 0.01 0.02 0.03 -0.03 -0.02 0.01 -0.00 0.04 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.02 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 -0.01 -0.01 -0.00 0.00 0.01 -0.11 -0.00 -0.01 0.02 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.03 0.02 -0.05 0.00 -0.02 0.01 -0.01 0.01 -0.00 -0.02 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.17 0.91 0.17 -0.01 -0.02 -0.01 -0.02 0.02 -0.05 -0.03 0.02 -0.04 0.01 0.01 -0.02 0.02 -0.00 0.00 -0.01 0.01 -0.00 -0.04 -0.02 0.04 0.14 0.06 0.11 0.03 0.08 0.14 -0.03 -0.08 -0.05 -0.01 0.02 -0.02 -0.01 0.00 -0.00 0.01 0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.04 0.02 -0.01 -0.15 -0.04 -0.04 0.06 -0.05 -0.05 -0.02 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.08 0.07 0.05 0.02 -0.05 -0.08 0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.04 -0.01 -0.00 0.03 0.03 -0.04 -0.02 0.01 0.02 0.03 -0.06 0.03 -0.04 0.04 -0.01 0.30 0.11 0.09 0.04 -0.06 -0.06 0.08 -0.04 -0.05 -0.19 0.03 0.11 -0.02 0.02 0.02 -0.03 0.04 0.03 -0.31 0.07 0.17 0.02 -0.03 -0.02 0.01 0.03 -0.05 -0.03 0.01 -0.03 0.02 0.04 -0.04 0.04 0.01 0.01 -0.01 0.04 0.01 0.03 0.03 -0.03 0.03 -0.11 -0.02 -0.05 -0.03 -0.07 0.09 -0.07 -0.05 0.01 0.19 -0.15 0.09 -0.04 -0.02 -0.55 0.14 -0.26 -0.09 -0.05 0.04 -0.07 -0.03 0.06 -0.07 0.03 0.02 -0.05 -0.12 -0.13 0.07 0.06 -0.00 0.01 -0.18 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.00 -0.00 -0.08 -0.00 -0.02 0.01 -0.03 -0.02 -0.00 0.02 0.01 -0.07 0.00 0.05 0.04 0.10 -0.10 -0.11 -0.10 0.10 0.18 -0.02 -0.05 0.02 0.00 -0.02 0.02 0.01 -0.01 -0.06 -0.04 0.05 -0.08 -0.04 0.07 0.03 0.02 -0.05 -0.05 0.11 -0.06 0.11 -0.09 0.01 0.12 0.05 0.04 0.02 -0.02 -0.02 0.03 -0.02 -0.02 -0.07 0.02 0.04 -0.01 0.01 0.01 -0.00 0.02 0.01 0.53 0.28 -0.25 -0.07 0.04 0.04 -0.07 -0.05 0.06 0.04 0.01 0.01 -0.03 -0.07 0.07 -0.09 -0.02 -0.03 0.01 -0.08 -0.03 0.02 -0.00 -0.02 0.05 0.06 -0.00 -0.02 -0.07 0.22 -0.22 -0.02 0.09 0.00 -0.24 0.22 -0.19 0.10 0.03 -0.15 0.03 -0.08 -0.05 -0.04 0.02 -0.03 -0.02 0.03 -0.04 0.02 0.00 -0.02 -0.06 -0.05 0.01 0.02 0.01 -0.00 -0.08 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 0.01 -0.00 0.11 0.08 -0.02 -0.11 -0.16 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 -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 -0.05 -0.02 0.01 0.13 -0.09 -0.10 0.05 0.27 0.11 -0.14 -0.02 0.06 -0.09 -0.07 0.01 -0.07 -0.05 0.01 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 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.03 0.01 0.02 0.02 0.01 -0.01 0.02 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.12 -0.05 0.04 0.37 0.43 -0.16 0.32 0.15 -0.21 0.35 -0.18 0.12 0.05 0.10 -0.03 0.16 0.04 -0.07 0.09 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 0.01 0.02 0.02 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.09 -0.03 -0.08 0.01 -0.07 -0.04 -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 0.05 0.01 0.38 0.29 0.18 0.38 -0.09 0.23 0.21 0.08 0.40 -0.15 0.25 0.06 -0.03 0.20 0.27 0.06 0.29 0.08 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.13 -0.04 -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 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 -0.05 -0.03 -0.02 -0.04 0.01 -0.03 -0.02 -0.00 -0.05 -0.05 0.10 0.02 -0.02 0.07 0.10 0.01 0.11 0.02 0.01 0.00 -0.01 0.06 0.38 0.31 0.37 0.38 0.20 0.04 0.59 -0.03 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 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 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.06 0.01 0.04 0.02 -0.10 -0.05 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.03 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 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.29 -0.16 -0.08 -0.24 0.05 -0.15 -0.14 0.01 -0.27 -0.20 0.36 0.09 -0.10 0.28 0.39 0.05 0.44 0.06 0.02 0.00 -0.02 -0.01 -0.09 -0.08 -0.09 -0.09 -0.04 -0.01 -0.13 0.01 0.00 -0.03 0.02 0.01 -0.01 -0.00 -0.03 0.01 -0.01 0.03 0.00 -0.03 0.03 -0.00 -0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.03 -0.02 0.01 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 0.01 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 0.00 0.01 -0.02 -0.02 -0.00 -0.05 -0.05 -0.01 0.02 0.01 -0.01 -0.10 0.04 0.06 0.02 0.01 -0.00 -0.00 0.00 0.00 0.02 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 0.01 -0.03 -0.00 0.01 -0.02 -0.03 -0.00 -0.03 -0.00 -0.01 -0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.02 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.05 0.02 -0.02 0.35 -0.08 -0.53 0.53 -0.09 0.03 0.42 -0.24 -0.15 -0.02 -0.04 0.01 -0.05 -0.01 0.02 -0.03 -0.03 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 -0.05 0.01 -0.07 0.05 -0.03 -0.05 -0.10 -0.02 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.02 -0.06 0.03 -0.01 -0.02 0.02 0.03 0.04 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 0.01 0.01 0.00 -0.00 0.02 -0.04 0.02 -0.01 0.04 -0.02 -0.05 0.04 -0.00 0.04 -0.02 -0.03 0.00 0.03 0.02 -0.01 0.09 0.05 -0.00 -0.01 -0.01 0.08 0.09 0.00 0.02 0.01 0.00 -0.03 0.00 0.01 0.02 0.01 -0.01 -0.01 0.05 -0.02 0.00 0.02 -0.01 -0.01 0.01 0.02 -0.01 0.03 -0.02 0.11 0.05 -0.09 -0.07 0.02 -0.06 0.01 0.01 0.00 -0.08 -0.06 0.05 -0.00 0.15 -0.11 0.05 0.01 -0.03 0.49 -0.21 0.18 0.04 0.12 0.04 -0.06 0.04 -0.03 0.07 -0.02 0.05 -0.13 -0.34 -0.10 -0.37 -0.09 0.18 -0.14 -0.37 -0.11 -0.00 0.00 0.00 0.00 0.00 -0.00 0.04 -0.06 0.01 -0.10 0.04 -0.04 0.04 0.07 0.02 0.01 0.01 0.00 -0.01 0.02 -0.00 0.03 -0.07 0.04 -0.01 -0.02 0.02 0.04 0.06 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.05 -0.03 0.00 0.01 0.01 0.00 -0.00 0.03 -0.05 0.02 -0.01 0.04 -0.03 0.02 0.07 0.00 -0.04 0.03 0.03 0.02 -0.05 -0.04 -0.02 -0.07 -0.03 -0.02 0.03 0.01 -0.07 -0.07 0.00 0.01 0.00 0.01 -0.05 0.02 0.03 0.03 0.00 -0.00 -0.02 0.07 -0.02 0.01 0.01 -0.02 -0.02 0.01 0.02 -0.02 0.03 -0.03 0.16 0.08 -0.14 -0.07 0.01 -0.07 0.03 0.02 0.05 -0.11 -0.02 0.06 0.01 0.17 -0.13 0.07 0.00 -0.04 0.44 -0.21 0.16 -0.01 -0.17 -0.13 0.10 -0.12 0.10 -0.05 0.03 -0.00 0.12 0.30 0.08 0.35 0.10 -0.17 0.13 0.34 0.10 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -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 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.03 -0.00 -0.03 -0.03 -0.01 0.02 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 0.00 -0.00 -0.00 -0.00 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 -0.01 -0.22 0.31 0.32 -0.06 -0.23 0.40 -0.13 -0.02 -0.27 0.11 0.29 -0.26 0.39 0.12 0.10 -0.05 -0.24 -0.05 0.01 0.00 -0.00 0.02 0.07 0.06 -0.02 0.00 -0.12 0.11 -0.04 -0.06 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 -0.01 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 -0.01 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.02 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 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 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.02 0.03 0.03 0.06 -0.00 -0.06 0.00 -0.00 -0.00 -0.03 0.01 -0.04 0.01 0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.03 0.01 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.02 0.02 0.02 0.03 -0.01 -0.00 -0.05 0.05 -0.01 -0.03 -0.00 -0.02 0.02 -0.01 0.00 0.00 -0.03 0.01 -0.01 0.23 0.16 -0.21 -0.23 -0.44 0.34 0.17 0.16 0.65 -0.02 -0.03 0.02 -0.03 -0.00 0.00 -0.04 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.03 0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 0.01 -0.00 0.00 0.01 -0.00 0.03 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.09 -0.04 0.03 -0.02 0.02 0.03 0.01 -0.01 0.03 -0.01 0.02 -0.02 0.04 0.11 -0.10 0.15 0.04 0.04 -0.02 -0.09 -0.02 -0.00 0.01 -0.00 -0.04 -0.34 -0.26 0.05 -0.05 0.57 -0.48 0.24 0.26 -0.00 0.03 -0.03 -0.01 0.01 -0.00 -0.06 0.03 -0.02 0.05 0.14 0.04 -0.10 0.04 -0.02 0.10 -0.03 0.05 -0.02 -0.01 0.03 -0.00 -0.01 0.00 -0.03 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.01 -0.01 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 0.01 -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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.35 0.02 0.10 0.38 0.08 -0.08 -0.08 0.54 -0.07 -0.23 0.01 0.27 0.17 -0.10 -0.18 0.24 -0.09 0.36 0.01 0.01 -0.01 -0.01 0.02 0.01 0.01 0.01 -0.02 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.03 0.02 -0.01 0.02 0.06 0.02 -0.04 0.02 -0.01 0.04 -0.01 0.02 -0.01 -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 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.00 0.03 -0.02 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.04 0.01 0.01 -0.06 -0.03 0.01 -0.01 -0.05 -0.01 0.05 -0.01 -0.03 -0.01 -0.04 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.07 0.06 -0.01 -0.05 0.08 -0.02 -0.02 -0.04 0.04 -0.14 0.01 -0.22 -0.03 0.01 -0.07 0.13 -0.10 0.08 0.03 -0.07 0.06 0.04 0.09 -0.03 -0.02 -0.08 0.13 -0.01 -0.07 0.01 0.01 -0.02 0.06 -0.03 -0.01 -0.05 0.02 -0.03 0.14 0.53 0.22 -0.32 0.29 -0.18 0.38 -0.18 0.00 -0.04 0.02 0.13 0.06 0.01 -0.02 -0.11 0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -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 -0.02 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -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 0.01 -0.01 0.01 -0.01 0.01 0.00 0.13 0.44 0.24 0.29 -0.28 0.56 -0.14 -0.46 -0.13 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.03 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.03 0.01 0.01 -0.03 0.01 0.01 -0.00 -0.00 0.01 0.02 -0.03 0.01 -0.01 0.01 0.02 -0.03 -0.01 -0.01 0.02 0.02 -0.02 0.02 0.02 -0.03 0.01 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.02 0.01 0.01 0.02 0.00 -0.02 -0.00 0.01 0.01 -0.03 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.05 0.03 -0.02 0.20 -0.20 -0.22 -0.10 0.11 -0.23 0.11 -0.13 0.18 -0.07 0.30 -0.05 0.44 0.07 0.01 0.11 -0.27 0.17 -0.12 -0.03 0.09 -0.16 0.15 -0.05 0.07 0.11 -0.18 -0.03 -0.13 0.02 -0.03 0.03 -0.00 -0.13 0.07 0.01 0.08 -0.05 0.04 0.05 0.20 0.09 -0.12 0.14 -0.08 0.15 -0.08 -0.03 0.03 0.07 0.02 0.08 0.01 -0.00 0.02 0.03 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 -0.07 -0.07 0.00 0.03 0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 0.03 0.01 -0.01 -0.02 -0.02 -0.00 -0.00 0.06 0.03 0.00 -0.01 -0.01 -0.06 -0.00 0.02 -0.00 0.00 0.00 -0.05 0.03 0.04 0.04 -0.01 0.03 -0.02 0.05 -0.03 0.03 -0.05 -0.01 -0.08 -0.00 0.01 -0.03 0.05 -0.05 -0.01 -0.00 0.01 -0.03 0.00 -0.02 0.02 0.02 0.00 -0.03 -0.01 0.02 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.05 0.13 0.03 -0.11 0.02 -0.00 0.10 -0.02 0.06 0.35 0.28 -0.49 0.14 0.03 0.01 0.65 -0.09 0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.03 0.02 -0.00 0.03 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.02 -0.02 0.00 0.02 0.00 -0.01 -0.00 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.03 0.02 -0.02 0.02 -0.00 -0.01 -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 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.06 -0.01 0.16 -0.03 -0.06 -0.17 -0.02 -0.00 0.05 -0.22 0.05 -0.16 0.10 0.14 0.20 -0.04 -0.09 0.17 -0.11 0.24 0.08 0.02 -0.06 0.44 -0.25 0.25 -0.23 -0.29 0.22 0.26 0.22 -0.16 0.02 -0.01 -0.00 0.09 -0.05 -0.01 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.04 0.02 -0.06 0.00 0.00 0.00 0.08 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.00 -0.01 0.01 -0.02 0.01 0.00 0.02 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.03 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.00 0.01 0.02 -0.02 0.00 -0.01 0.01 -0.00 0.00 0.01 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 0.04 -0.04 -0.03 -0.12 -0.16 -0.12 0.29 0.17 -0.26 0.04 0.37 0.12 0.25 0.10 -0.33 0.04 0.15 0.19 -0.22 -0.07 -0.32 -0.03 0.00 0.02 0.24 -0.10 0.16 -0.13 -0.16 0.06 0.19 0.10 -0.11 -0.02 0.04 -0.02 -0.07 0.04 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.03 -0.06 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.01 0.06 -0.01 -0.03 -0.11 0.03 0.04 -0.01 0.03 -0.02 0.04 -0.08 0.04 0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.06 -0.06 0.04 0.05 -0.06 -0.01 0.01 -0.01 -0.05 -0.02 0.05 0.08 -0.06 0.01 -0.05 0.05 -0.02 -0.01 0.10 0.05 0.18 -0.04 -0.10 -0.03 -0.02 0.01 -0.07 0.01 0.06 0.01 0.01 -0.00 0.02 -0.02 -0.04 -0.09 0.15 0.15 -0.04 -0.11 0.20 -0.09 -0.05 -0.17 -0.07 -0.17 0.15 -0.21 -0.08 -0.07 0.04 0.18 0.06 -0.26 -0.05 0.17 0.16 -0.13 0.07 -0.09 -0.12 0.14 0.05 0.11 -0.03 -0.08 0.11 -0.04 -0.31 0.19 0.02 0.15 -0.09 0.08 -0.04 0.04 0.04 0.07 0.22 -0.12 0.05 -0.15 -0.25 -0.01 -0.03 -0.01 -0.04 -0.01 0.01 -0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 0.01 0.02 0.10 0.04 -0.05 -0.04 0.01 -0.03 0.00 0.02 0.06 -0.00 -0.03 0.01 -0.02 0.01 -0.03 0.04 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.04 0.03 -0.02 -0.04 0.04 0.01 -0.01 0.01 0.03 0.02 -0.03 -0.05 0.04 -0.00 -0.01 -0.01 -0.02 -0.04 0.09 0.06 0.14 -0.02 -0.08 -0.01 -0.09 -0.04 -0.05 0.01 0.04 0.00 0.02 0.01 -0.02 0.02 0.03 0.03 -0.06 -0.06 0.02 0.04 -0.08 0.04 0.02 0.07 0.03 0.07 -0.06 0.08 0.03 0.03 -0.02 -0.07 -0.03 0.15 0.02 -0.09 -0.12 0.08 -0.06 0.07 0.10 -0.08 -0.06 -0.07 0.04 0.05 -0.08 0.04 0.20 -0.12 -0.01 -0.16 0.09 -0.06 -0.03 0.00 0.02 0.06 0.14 -0.08 0.01 -0.09 -0.17 0.08 -0.15 -0.37 -0.47 -0.15 0.16 0.26 -0.31 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.03 -0.02 -0.00 0.07 0.16 0.04 0.04 0.02 -0.01 0.02 0.01 -0.02 -0.04 -0.04 0.05 -0.02 0.01 0.00 0.05 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.06 -0.04 -0.01 0.05 -0.03 -0.00 0.00 -0.00 -0.03 -0.04 0.05 0.08 -0.04 -0.01 0.07 0.02 0.02 -0.04 -0.08 -0.02 -0.14 0.00 0.07 0.02 -0.11 -0.06 0.05 -0.01 -0.04 -0.02 -0.00 0.01 0.03 -0.01 -0.03 -0.00 0.04 0.04 -0.04 -0.03 0.06 -0.03 -0.05 -0.05 -0.04 -0.04 0.06 -0.04 -0.03 -0.03 0.03 0.05 0.05 -0.11 0.02 0.04 0.07 -0.02 0.05 -0.04 -0.05 0.02 0.06 0.03 -0.03 -0.07 0.19 -0.12 -0.26 0.17 -0.01 0.06 -0.06 0.03 0.05 0.03 -0.01 -0.08 -0.11 0.06 0.02 0.07 0.14 0.07 -0.14 -0.36 -0.48 -0.17 0.17 0.24 -0.31 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.03 -0.05 0.01 -0.13 0.06 -0.05 0.03 0.05 0.01 0.02 0.02 -0.00 0.03 -0.03 0.00 -0.07 0.12 -0.06 0.02 0.02 -0.03 -0.06 -0.08 0.09 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.16 -0.09 0.02 0.11 -0.03 -0.03 -0.00 0.01 -0.01 0.01 0.10 -0.08 -0.13 0.02 0.05 0.02 0.08 0.01 -0.02 -0.04 -0.01 -0.05 -0.01 0.02 0.00 -0.03 -0.02 0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.01 -0.00 -0.06 0.00 0.01 0.07 0.01 0.01 -0.01 0.07 -0.01 0.04 -0.03 -0.04 -0.04 0.02 0.02 -0.04 0.01 -0.06 -0.14 -0.14 0.18 0.07 -0.11 -0.00 -0.05 -0.07 0.10 -0.01 0.05 0.00 0.10 -0.44 0.33 0.24 -0.23 0.06 0.41 -0.19 0.13 0.02 0.07 0.03 -0.07 0.01 -0.01 0.05 -0.00 0.03 0.02 -0.02 -0.08 -0.10 -0.04 0.04 0.06 -0.06 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.02 -0.01 -0.00 0.04 0.00 0.01 0.10 0.06 -0.03 0.08 0.10 0.01 0.00 -0.00 0.00 -0.00 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 -0.01 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.00 -0.14 -0.09 -0.02 0.38 0.31 -0.03 -0.23 -0.25 -0.03 -0.33 -0.17 0.09 0.04 0.02 -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 0.03 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.04 -0.02 -0.01 -0.00 0.01 0.02 0.13 0.25 0.05 -0.34 0.07 0.02 0.34 -0.10 -0.00 -0.14 -0.12 0.13 -0.02 0.01 0.01 -0.21 -0.04 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.11 -0.21 0.03 0.10 -0.09 0.04 0.02 0.02 0.00 0.03 0.02 -0.01 -0.00 -0.01 0.01 0.01 0.08 -0.06 0.00 0.00 -0.00 0.02 -0.04 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.03 -0.03 -0.02 -0.05 0.05 0.00 -0.00 0.00 0.02 -0.07 0.05 -0.03 0.05 -0.02 -0.18 0.42 -0.05 0.00 -0.11 -0.03 -0.05 -0.00 0.03 -0.01 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.09 -0.01 -0.05 -0.05 0.03 -0.02 0.04 0.05 -0.04 -0.02 -0.02 0.01 0.00 0.08 -0.07 0.09 -0.02 -0.03 -0.69 0.28 -0.23 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.02 -0.01 0.01 0.00 -0.01 0.02 0.01 0.01 -0.00 0.00 0.00 -0.02 -0.00 0.01 -0.05 0.07 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.00 -0.16 0.21 -0.08 -0.05 0.01 0.01 0.35 -0.21 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.24 0.13 0.01 0.16 -0.08 -0.02 0.00 -0.00 -0.01 0.14 -0.23 0.11 -0.28 0.21 -0.02 0.09 -0.11 0.02 -0.02 0.01 0.01 0.01 0.01 -0.00 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.14 0.02 -0.10 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 -0.00 -0.01 0.02 0.02 -0.00 0.01 -0.01 0.01 -0.16 0.11 0.04 0.02 0.04 -0.03 -0.04 -0.01 0.03 0.01 -0.02 0.08 0.28 -0.27 0.36 -0.19 -0.04 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.02 -0.01 0.00 -0.01 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 -0.00 -0.00 0.01 -0.01 0.02 -0.04 0.01 0.07 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.02 -0.03 -0.13 -0.21 0.23 -0.03 -0.01 0.02 0.16 0.09 -0.15 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.22 -0.13 0.19 0.22 0.14 -0.22 0.00 -0.01 -0.00 0.05 0.18 -0.17 -0.10 -0.06 0.09 -0.06 0.07 -0.02 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.03 -0.02 0.00 0.01 0.02 -0.03 -0.01 0.01 -0.03 -0.03 -0.05 -0.02 -0.00 0.02 -0.01 -0.02 -0.01 0.02 0.06 0.03 -0.34 -0.06 0.24 -0.00 0.05 0.03 0.02 0.01 -0.02 0.01 0.01 -0.01 0.12 -0.26 0.15 -0.02 -0.12 0.10 -0.35 0.19 -0.15 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 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 -0.02 0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 0.06 0.04 -0.33 0.33 -0.07 0.36 0.18 0.41 0.02 -0.27 0.25 0.06 0.19 -0.03 0.24 -0.22 -0.30 -0.03 0.19 0.00 -0.00 0.00 -0.06 -0.03 0.06 0.08 -0.06 -0.01 -0.06 0.01 -0.10 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.00 -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 -0.01 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 0.49 -0.06 0.83 0.00 -0.01 0.01 -0.00 0.01 0.01 0.02 0.00 -0.01 -0.05 -0.01 -0.04 0.01 -0.05 0.04 0.06 0.00 -0.04 0.00 -0.00 0.00 0.10 0.05 -0.11 -0.13 0.09 0.02 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 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.01 -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 -0.06 0.00 -0.10 -0.01 0.04 -0.04 0.01 -0.06 -0.03 -0.05 -0.00 0.04 0.19 0.05 0.14 -0.02 0.17 -0.16 -0.22 -0.02 0.14 0.00 -0.00 0.00 0.30 0.18 -0.35 -0.42 0.32 0.05 0.25 -0.03 0.45 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.03 -0.00 -0.02 -0.01 0.03 0.02 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 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 0.01 -0.14 0.03 -0.25 0.25 -0.05 0.27 0.14 0.32 0.02 -0.21 -0.30 -0.07 -0.23 0.04 -0.27 0.25 0.35 0.03 -0.23 -0.00 0.00 -0.00 0.13 0.08 -0.15 -0.18 0.14 0.02 0.11 -0.01 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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.49 -0.31 0.43 -0.08 -0.30 -0.41 0.16 0.41 -0.14 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 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -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 -0.51 0.31 -0.24 0.05 -0.35 -0.20 -0.07 -0.12 0.63 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 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 -0.09 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 0.02 -0.00 0.02 0.00 -0.03 0.03 0.01 -0.04 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 0.36 0.24 -0.42 0.59 -0.47 -0.07 0.09 -0.01 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 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 0.06 0.03 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 -0.07 0.41 -0.41 -0.00 -0.04 -0.01 0.49 0.02 -0.31 -0.07 -0.01 -0.07 0.04 -0.27 0.24 -0.35 -0.02 0.22 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.02 -0.02 -0.00 0.01 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 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 -0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 -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 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.47 -0.29 0.40 0.07 0.35 0.45 -0.17 -0.40 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 -0.02 -0.02 0.04 -0.07 -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 -0.04 0.26 -0.26 0.00 -0.04 -0.01 0.32 0.01 -0.20 0.31 0.08 0.25 -0.05 0.25 -0.22 0.55 0.03 -0.36 0.00 -0.00 0.00 -0.01 -0.00 0.01 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 0.01 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 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 0.03 -0.05 -0.02 -0.02 0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 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 -0.04 0.00 -0.07 -0.02 0.15 -0.16 -0.08 0.48 0.24 -0.21 -0.02 0.14 0.23 0.06 0.18 0.02 -0.20 0.17 0.02 0.00 -0.02 -0.00 0.00 -0.00 0.25 0.15 -0.27 -0.10 0.07 0.02 -0.25 0.02 -0.44 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -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 -0.05 0.03 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 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 0.02 -0.00 0.04 0.02 -0.14 0.14 0.02 -0.11 -0.06 -0.06 0.00 0.03 0.49 0.13 0.38 0.05 -0.46 0.40 0.03 0.01 -0.03 -0.01 0.01 -0.00 -0.14 -0.08 0.15 0.07 -0.05 -0.01 0.15 -0.01 0.27 -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 -0.01 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 -0.01 0.00 -0.00 0.00 0.03 -0.06 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.00 0.07 -0.03 0.21 -0.22 -0.10 0.57 0.28 -0.19 -0.02 0.12 -0.08 -0.02 -0.06 -0.01 0.08 -0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.21 -0.12 0.22 0.13 -0.10 -0.03 0.25 -0.02 0.46 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.09 -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 -0.03 -0.00 -0.03 0.09 0.36 0.51 0.27 0.68 -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 -0.04 0.04 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.57 -0.34 0.24 -0.01 0.01 -0.01 -0.08 -0.12 0.69 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.05 0.02 -0.00 0.00 0.00 -0.02 0.00 0.01 0.02 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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 -0.36 0.52 -0.21 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.22 -0.03 -0.09 -0.26 -0.44 0.48 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.07 -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 -0.22 0.13 -0.11 -0.12 0.79 0.45 -0.02 -0.06 0.27 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.05 0.02 -0.00 0.00 0.00 0.04 -0.00 -0.02 -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 0.01 -0.00 -0.00 0.00 0.00 -0.39 0.55 -0.22 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.45 0.07 0.18 0.19 0.31 -0.34 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.07 0.01 0.03 -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 -0.12 0.17 -0.07 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.77 -0.12 -0.30 0.19 0.31 -0.34 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -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 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -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 0.42 0.90 -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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 41 42 43 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 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 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 333.12440 0.99994 0.01073 0.00351 -0.01069 0.9999 -0.00972 -0.00361 0.00969 0.99995 asymmetric 1 0.02430 0.00681 0.00627 0.50631 0.14183 0.13067 909466.1 34.26 47.55 55.74 95.28 101.65 107.09 112.72 143.38 197.97 202.56 214.56 249.29 256.06 321.57 332.69 335.92 348.54 374.88 388.45 395.75 411.75 425.64 474.16 495.25 513.04 544.03 550.80 620.26 686.99 706.54 735.31 777.47 787.34 806.75 838.23 853.66 869.11 912.90 928.06 942.70 967.93 1004.58 1081.84 1101.54 1127.95 1151.87 1178.26 1214.59 1239.96 1300.98 1329.41 1353.27 1365.31 1431.75 1437.74 1464.38 1465.82 1476.57 1503.70 1521.11 1540.33 1572.90 1592.30 1598.77 1647.24 1653.07 1670.02 1691.10 1725.84 1737.12 1763.20 1859.88 1868.79 1881.96 1899.90 1950.24 1958.55 1969.36 1989.30 2001.73 2017.04 2021.43 2027.48 2064.00 2073.12 2106.08 2108.46 2112.33 2115.01 2118.16 2120.66 2124.81 2130.44 2132.22 2137.82 2150.76 2157.31 2164.50 2180.06 2243.08 2312.77 2354.79 2365.31 4355.72 4356.62 4360.16 4363.17 4373.99 4406.02 4457.01 4457.61 4461.50 4465.51 4469.61 4471.65 4477.06 4494.66 4507.09 4568.18 4568.28 4586.40 4603.67 5139.70 0.346397 0.369057 0.370001 0.293794 -1434.770093 -1434.747433 -1434.746489 -1434.822696 231.587 85.519 160.392 0.000 0.000 0.000 0.889 2.981 43.305 0.889 2.981 34.792 229.809 79.557 82.295 1 0.593 1.985 6.288 2 0.594 1.983 5.638 3 0.594 1.981 5.323 4 0.598 1.970 4.263 5 0.598 1.968 4.135 6 0.599 1.966 4.033 7 0.600 1.964 3.932 8 0.604 1.949 3.461 9 0.614 1.916 2.837 10 0.615 1.912 2.793 11 0.618 1.904 2.683 12 0.627 1.875 2.400 13 0.628 1.869 2.350 14 0.649 1.805 1.931 15 0.653 1.793 1.869 16 0.654 1.790 1.852 17 0.658 1.776 1.786 18 0.669 1.745 1.658 19 0.674 1.728 1.596 20 0.677 1.719 1.564 21 0.684 1.699 1.496 22 0.690 1.681 1.440 23 0.712 1.616 1.262 24 0.723 1.587 1.193 25 0.732 1.562 1.137 26 0.748 1.517 1.047 27 0.752 1.507 1.028 28 0.792 1.402 0.855 29 0.834 1.300 0.717 30 0.847 1.270 0.681 31 0.866 1.225 0.631 32 0.895 1.161 0.564 33 0.902 1.146 0.550 34 0.916 1.116 0.522 35 0.939 1.069 0.481 36 0.951 1.046 0.461 37 0.963 1.023 0.443 0.156987e+25 24.195863 55.713033 0.733185e+09 8.865213 20.412908 0.100000e+01 0.000000 0.000000 0.238981e+09 8.378364 19.291895 0.895954e+07 6.952286 16.008230 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7381 -4.6012 3.4381 6.0011 -134.3794 -149.2460 -144.8059 16.3441 1.0753 -3.4660 8.4311 -6.4356 -1.9955 16.3441 1.0753 -3.4660 -121.7133 -27.9710 2.9826 45.3798 -102.1917 45.5618 -12.8209 -3.5227 21.7865 -5.3493 -7825.6417 -2009.1955 -1119.0441 220.7466 84.7445 160.4289 -14.1523 -52.9712 -29.1541 -1659.3642 -1644.3572 -489.7402 5.4321 -38.0783 -22.7259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1435.1164903 3.859E-9 8.969E-6 0.3463973 0.3690572 -1434.7474331 -1434.7464889 -1434.8226963 6.2269897,-1.4439555,-4.7830342,-0.6284411,11.5759022,-4.5678402 C01 [X(C17H20Cl1N3O2)] -0.9095444 -1.2340281 1.7956159 -0.3424342 0.3334886 0.2288438 0.3964158 -0.4299072 -0.3245307 0.206627 -0.2829981 -0.2162442 -1.0796404 0.0427231 0.4314966 -0.0066352 -0.8437956 0.1623636 0.3894851 0.1666023 -1.3275885 -1.5779174 -0.1688115 0.6534581 -0.239653 -0.6034796 0.009316 0.886543 0.1730034 -2.2062366 -2.2222536 -0.2318858 0.7484347 -0.196055 -0.5423404 0.1660126 0.0604485 0.0378984 -0.7824002 -0.7322181 0.2250949 -0.3580118 0.1903631 -0.2011366 0.056478 -0.5464764 0.1173089 -0.4158721 -0.3038807 -0.0546008 0.0182878 -0.110801 -0.3768564 -0.2211816 -0.2302424 -0.1226092 -0.8442787 0.7157558 0.1822177 -0.1461603 0.1670048 0.734944 -0.2490022 -0.1489398 -0.1940569 0.9432719 0.0652558 -0.1628884 -0.0573352 -0.1642914 -0.0898441 0.0396619 -0.0960665 0.0391979 -0.1008179 0.8619302 -0.1068877 -0.2756817 -0.160681 0.5159083 0.1507861 -0.2364488 0.1357181 0.8689603 -0.3243568 0.0136665 0.2219003 -0.0434188 -0.019515 -0.1301489 0.1607676 -0.0926813 -0.0966547 -0.1064899 -0.1203457 -0.002224 0.0108147 -0.0499365 -0.0126015 -0.0324681 -0.0647128 0.0242201 0.0042179 0.0192352 0.0281114 0.012182 0.0380265 -0.0966506 -0.0332729 -0.0171739 -0.1096008 0.7775415 0.0878331 -0.5706617 0.1198463 0.2859248 -0.1850254 -0.7888531 -0.2487199 0.6460612 -0.1432086 -0.0418907 -0.0446052 0.0387377 -0.1200665 -0.0938838 -0.0583102 -0.0648154 -0.0240159 0.0438984 0.0138994 -0.0804055 0.0750365 -0.0000762 0.0085115 -0.0165997 -0.08205 -0.1335502 -0.1438103 -0.0285628 -0.0532153 -0.0773497 -0.1898229 0.0168446 0.1239276 0.0154126 -0.2272893 -0.0074842 -0.0455025 -0.1046479 -0.0795179 -0.0559427 -0.0954542 -0.0541909 -0.1115332 -0.0481882 3.4111735 0.4881115 -0.8210816 0.3590162 0.4164065 0.0794044 -0.2259308 -0.0872365 2.5869045 -0.7501783 0.1435521 -0.3359301 0.2916858 -0.3298926 -0.0811993 -0.2445749 -0.1513033 -0.8130346 0.3002753 -0.2338743 -0.1033148 -0.2942858 0.3371951 0.1692542 -0.0167279 0.3439341 0.5385526 1.0357656 -0.554613 0.1499665 -0.5913174 0.670104 0.4248803 0.200338 0.2456293 0.7490312 -0.0670198 0.0974015 0.0097484 0.0514092 0.0630132 0.0117986 0.0663173 -0.0655092 0.0439643 0.573705 -0.0932598 0.2432657 -0.100585 0.2332122 -0.1297342 0.2964985 -0.1303552 0.3788277 -0.0921674 -0.0898312 0.0188317 -0.1031416 -0.1283561 0.0588282 0.0038311 0.0115467 -0.0183903 0.0474159 -0.0379273 0.0247404 -0.0734339 -0.0228287 0.1270819 0.0452933 0.1380748 -0.0373187 0.0511938 -0.0049268 0.0261698 -0.0113563 0.0362868 -0.1146296 -0.0055965 -0.1251729 -0.1193504 -0.1634916 0.1305081 -0.0091898 0.1353741 -0.0358267 0.0035051 -0.0323365 -0.0026162 0.1064385 -0.1162629 -0.1228881 -0.0614783 -0.101551 0.0242105 -0.0660072 -0.0270037 -0.0431322 0.0479251 0.0954615 -0.0354117 0.045502 -0.037907 -0.0271377 0.1208577 0.0573234 0.0777008 -0.0692371 -0.0757207 0.162869 0.0045186 0.1733337 -0.0515814 -0.0419707 0.0097393 -0.0139055 0.0550968 0.0580876 -0.0032018 0.1191824 0.0066477 0.1424489 0.061604 0.1211092 0.0719636 0.0140764 0.0199982 0.113799 -0.1074888 0.1098488 -0.0835079 0.0875392 -0.0823839 0.0944968 -0.0155328 -0.0947441 0.0501655 0.1558802 0.0481014 0.0968981 -0.0696414 0.1143839 -0.0394297 -0.0294493 -0.0074549 -0.1185451 -0.0302436 -0.1431703 -0.0531937 -0.0134732 0.0097655 0.0328693 0.0496735 -0.0034238 0.1012778 0.0577955 0.1094065 0.1202555 0.0309012 0.0572482 0.0155103 0.1366994 0.1050688 0.0762717 -0.0152401 0.0591318 0.016933 0.1354511 -0.0050127 0.1342765 0.0551253 0.1721716 -0.0743846 0.0711822 0.0440561 0.4031287 -0.0163264 0.1476441 0.0447012 0.2652924 -0.0658094 0.0179206 0.0835195 -0.0117473 0.0133385 0.0422386 0.1011082 0.0544167 0.0882143 0.0405794 -0.0453889 -0.0572897 0.0180463 -0.0586698 -0.1066145 -0.0389751 -0.1228141 0.0364479 0.0711489 0.0532576 -0.0117305 0.0824595 0.0648947 0.0282984 -0.0560349 0.076888 -0.0721369 -0.1125609 0.0054962 -0.0376815 -0.0097998 0.0984457 0.0719172 0.0525452 0.0655159 -0.002879 0.0838767 0.0538128 0.0197702 0.020239 0.0827916 -0.0940565 -0.0502065 -0.0449313 0.0001866 -0.0019935 -0.0369733 -0.0769885 0.0375413 -0.0806524 0.0785977 -0.0842917 0.0150913 0.0750963 389.5067137|-44.3649027|300.7246978|-23.9808565|-12.4980091|353.129925 -0.000005825 0.000005724 -0.000002700 -0.000002673 0.000004719 0.000012832 0.000003341 -0.000001982 0.000002006 0.000006354 -0.000029615 -0.000004759 -0.000017793 -0.000002594 -0.000020460 0.000008016 -0.000019742 -0.000013092 0.000015399 -0.000002037 -0.000012795 -0.000008020 0.000004252 0.000001824 0.000014772 -0.000000245 0.000015690 -0.000001583 0.000002766 -0.000011162 -0.000003871 0.000002421 -0.000000718 -0.000003074 0.000002537 0.000005877 0.000003974 0.000020915 -0.000007508 -0.000001668 0.000004202 -0.000005150 -0.000003695 -0.000001748 -0.000008874 -0.000002311 -0.000005124 0.000006234 0.000001949 -0.000000175 -0.000007890 -0.000028091 0.000024223 0.000013279 0.000028713 -0.000026437 -0.000008211 0.000003455 0.000006680 -0.000000008 -0.000005762 0.000006257 0.000030460 -0.000002531 -0.000001545 0.000002990 0.000008189 -0.000015513 0.000008442 -0.000001735 0.000001521 -0.000000693 -0.000001600 0.000005203 -0.000004752 -0.000000678 0.000007127 0.000000053 0.000002397 0.000003746 -0.000000502 -0.000000487 -0.000002469 0.000001347 -0.000000233 0.000001045 -0.000000974 0.000003164 -0.000000591 0.000003761 -0.000002841 -0.000002362 -0.000004276 0.000003601 0.000005937 0.000002634 0.000001279 0.000012905 0.000001190 0.000003499 0.000010511 -0.000001097 -0.000005415 -0.000003420 -0.000003014 -0.000004247 -0.000001959 -0.000003960 0.000000895 0.000015261 0.000004480 -0.000000489 -0.000001863 0.000000901 0.000000158 -0.000006959 0.000004023 0.000004114 0.000001315 0.000004325 -0.000004105 -0.000007136 0.000003310 -0.000001744 -0.000011307 -0.000000525 -0.000002798 -0.000004444 -0.000002539 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1921,-1.7125,-.7843;-3.6637,1.7492,-.3353;2.0775,.0699,-2.6918;.0767,-.1836,-1.6751;3.5738,-.1362,1.3012;2.6733,.7754,1.7586;-3.9893,.7668,.6992;-2.809,-.1764,.6597;-2.5646,1.3064,-1.1728;-1.9842,.1437,-.4111;-5.2998,.062,.3379;-4.1018,1.5107,2.0272;-.7894,-.5472,-.6069;-2.4849,-1.199,1.5436;-3.0766,.9684,-2.5717;-.4608,-1.5914,.2648;-1.2998,-1.9079,1.3326;1.4253,-.0128,-1.6388;2.0838,.1044,-.3226;1.7642,.9215,.7944;3.2542,-.5388,.057;.6171,1.8619,.9667;4.7073,-.5589,2.1148;-1.8459,2.1307,-1.233;-5.5443,-.6872,1.0957;-5.212,-.4358,-.6301;-6.1149,.789,.2904;-3.1622,2.0163,2.2611;-4.3342,.8102,2.8333;-4.902,2.2536,1.9736;-3.1299,-1.4344,2.3823;-3.6068,1.8308,-2.983;-2.2516,.7294,-3.2482;-3.7598,.1168,-2.5354;.4565,-2.1456,.1089;-1.024,-2.714,2.0025;-.3317,-.0962,-2.5989;-.2372,1.3531,1.4217;.9044,2.6927,1.6134;.29,2.262,.0059;5.6439,-.3208,1.6095;4.6536,-.0183,3.0562;4.6548,-1.6313,2.3059; Gaussian 16 13-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C17H20ClN3O2)] 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 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1921,-1.7125,-.7843;-3.6637,1.7492,-.3353;2.0775,.0699,-2.6918;.0767,-.1836,-1.6751;3.5738,-.1362,1.3012;2.6733,.7754,1.7586;-3.9893,.7668,.6992;-2.809,-.1764,.6597;-2.5646,1.3064,-1.1728;-1.9842,.1437,-.4111;-5.2998,.062,.3379;-4.1018,1.5107,2.0272;-.7894,-.5472,-.6069;-2.4849,-1.199,1.5436;-3.0766,.9684,-2.5717;-.4608,-1.5914,.2648;-1.2998,-1.9079,1.3326;1.4253,-.0128,-1.6388;2.0838,.1044,-.3226;1.7642,.9215,.7944;3.2542,-.5388,.057;.6171,1.8619,.9667;4.7073,-.5589,2.1148;-1.8459,2.1307,-1.233;-5.5443,-.6872,1.0957;-5.212,-.4358,-.6301;-6.1149,.789,.2904;-3.1622,2.0163,2.2611;-4.3342,.8102,2.8333;-4.902,2.2536,1.9736;-3.1299,-1.4344,2.3823;-3.6068,1.8308,-2.983;-2.2516,.7294,-3.2482;-3.7598,.1168,-2.5354;.4565,-2.1456,.1089;-1.024,-2.714,2.0025;-.3317,-.0962,-2.5989;-.2371,1.3531,1.4217;.9044,2.6927,1.6134;.29,2.262,.0059;5.6439,-.3208,1.6095;4.6536,-.0183,3.0562;4.6548,-1.6313,2.3059; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/furametpyr/water/CO #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 furametpyr CONF25 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 41 42 43 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 657 A 634 A 634 1005 657 88 88 2142.5265887601 43 43 43 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 -0.0523491266 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.596448 0.000000 3.359594 6.429219 0.000000 4.479687 4.418340 2.258559 0.000000 2.686263 7.656031 4.269098 4.592437 0.000000 3.868119 6.744693 4.545199 4.410518 1.360555 0.000000 8.676594 1.463305 6.985039 4.803460 7.640585 6.746314 0.000000 7.311640 2.329937 5.930530 3.711989 6.415058 5.671740 1.511418 0.000000 7.410692 1.450984 5.038459 3.073973 6.773642 6.025877 2.413508 2.369906 0.000000 6.460029 2.324649 4.658830 2.439747 5.822553 5.176804 2.375156 1.389031 1.506264 0.000000 9.721314 2.444682 7.975162 5.746216 8.927918 8.130025 1.531235 2.522798 3.363251 3.400068 0.000000 9.331831 2.414608 7.907548 5.834237 7.883854 6.820230 1.526297 2.527382 3.555912 3.506890 2.527364 0.000000 5.119087 3.689022 3.598182 1.422500 4.779909 4.397200 3.697544 2.412569 2.628221 1.394021 4.648328 4.705915 0.000000 7.089851 3.689431 6.353322 4.237136 6.156064 5.527404 2.615477 1.389961 3.696238 2.423753 3.311665 3.192322 2.815009 0.000000 7.950874 2.440445 5.233238 3.474828 7.774804 7.200734 3.401830 3.438673 1.527542 2.557651 3.772219 4.742903 3.374733 4.688654 0.000000 4.771321 4.666677 4.236104 2.456441 4.412492 4.201876 4.266112 2.769801 3.858710 2.405841 5.114101 5.097605 1.399315 2.426137 4.630384 0.000000 5.889020 4.663074 5.613668 3.730159 5.185763 4.813219 3.845609 2.393408 4.267105 2.778120 4.568321 4.474457 2.423513 1.396992 5.164627 1.394309 0.000000 3.357768 5.540888 1.241380 1.359799 3.643517 3.704260 5.949077 4.820662 4.228097 3.627162 7.009903 6.805116 2.501042 5.179241 4.701041 3.110149 4.454924 0.000000 2.821249 5.978208 2.369430 2.437330 2.216955 2.264782 6.193947 4.998277 4.875979 4.069145 7.413139 6.764686 2.959848 5.104415 5.695112 3.113835 4.270569 1.476416 0.000000 3.914681 5.605687 3.602316 3.188649 2.156463 1.333274 5.756385 4.705060 4.770405 4.013601 7.130716 6.023101 3.262185 4.807677 5.896288 3.397948 4.205200 2.628367 1.420344 0.000000 1.721903 7.297019 3.051412 3.636343 1.346163 2.227077 7.388184 6.103814 6.227047 5.303400 8.579632 7.886276 4.097767 5.965197 7.018622 3.866860 4.923444 2.549050 1.388462 2.212758 0.000000 5.349974 4.475869 4.327626 3.384555 3.584161 2.456743 4.742319 3.998321 3.874187 3.408402 6.216453 4.849386 3.202825 4.395989 5.192495 3.685009 4.244936 3.310008 2.627132 1.493231 3.680333 0.000000 3.162428 9.022451 5.514956 5.995591 1.457906 2.458506 8.910247 7.665375 8.195664 7.186839 10.182565 9.049422 6.133674 7.243260 9.213339 5.585556 6.206230 5.015979 3.641997 3.549238 2.519219 4.889574 0.000000 7.171405 2.062928 4.665666 3.041059 6.397992 5.586593 3.191765 3.135654 1.095263 2.154659 4.321569 4.012761 2.946064 4.382311 2.158162 4.244452 4.815627 3.931907 4.514070 4.313379 5.899283 3.313201 7.834950 0.000000 9.969188 3.394190 8.544665 6.287093 9.137110 8.373072 2.165536 2.816614 4.242527 3.954168 1.093349 2.789096 5.052514 3.134088 4.720246 5.229719 4.422945 7.517171 7.799140 7.489594 8.860887 6.669164 10.302990 5.200134 0.000000 9.491616 2.694083 7.592306 5.396843 9.000526 8.327679 2.169820 2.739582 3.215290 3.286656 1.091954 3.475936 4.424016 3.569853 3.209600 4.970844 4.617786 6.726753 7.322170 7.248346 8.494626 6.465822 10.292796 4.275565 1.775380 0.000000 10.660510 2.705882 8.747907 6.568485 9.785122 8.910011 2.164662 3.463727 3.874633 4.239195 1.093223 2.754961 5.563367 4.324240 4.177902 6.134709 5.616415 7.824213 8.249985 7.896324 9.465575 6.850423 11.057361 4.727032 1.775670 1.778316 0.000000 8.790031 2.657922 7.468273 5.552001 7.136456 5.987143 2.164459 2.738071 3.557093 3.469176 3.476683 1.092352 4.519677 3.363320 4.945908 4.929287 4.441858 6.353903 6.152354 5.255460 7.249629 3.997864 8.281453 3.735601 3.786997 4.309658 3.756133 0.000000 9.599470 3.372169 8.496206 6.385164 8.110517 7.089561 2.162251 2.832706 4.407535 4.061168 2.778369 1.092928 5.122837 3.020006 5.551660 5.231436 4.341461 7.338198 7.186713 6.431250 8.192189 5.395006 9.172801 4.946714 2.593408 3.783894 3.104466 1.776381 0.000000 10.297513 2.668123 8.674578 6.636334 8.831931 7.721202 2.160447 3.465790 4.032378 4.318774 2.763470 1.093168 5.605074 4.236469 5.063949 6.117794 5.541185 7.630235 7.661108 6.899545 8.831449 5.623892 10.013447 4.431355 3.135464 3.756013 2.539562 1.779296 1.773340 0.000000 7.982305 4.219727 7.424766 5.320720 6.913350 6.240966 2.901217 2.157086 4.524432 3.406838 3.335771 3.121624 3.898797 1.083928 5.506270 3.410638 2.162301 6.240217 6.071864 5.659059 6.853183 5.187466 7.890522 5.237279 2.836062 3.795617 4.269630 3.452985 2.586936 4.112024 0.000000 8.843826 2.649561 5.957997 4.397404 8.589844 7.939611 3.851887 4.235001 2.153646 3.477631 4.125898 5.044772 4.386222 5.561372 1.092756 5.670724 6.158300 5.525202 6.514687 6.629000 7.869623 5.782977 10.041110 2.500672 5.170143 3.640114 4.253339 5.266255 5.949826 5.140443 6.298921 0.000000 7.318170 3.393959 4.414293 2.954551 7.441909 7.023206 4.313128 4.050112 2.176783 2.909256 4.753609 5.644803 3.277875 5.170579 1.093342 4.575414 5.370753 4.081716 5.267378 5.701424 6.545769 5.222770 8.879678 2.487823 5.631946 4.120232 5.239288 5.730488 6.428762 6.051036 6.095653 1.766370 0.000000 8.345442 2.741227 5.839623 3.943270 8.280455 7.762586 3.307264 3.346538 2.168033 2.768796 3.260416 4.783036 3.603267 4.471601 1.092360 4.652161 5.011244 5.263620 6.248542 6.500009 7.506479 5.870896 9.683693 3.068375 4.125082 2.458580 3.739420 5.193488 5.443732 5.118747 5.194969 1.778063 1.777091 0.000000 3.865269 5.687086 3.921718 2.678865 3.895747 4.020916 5.347505 3.852860 4.763009 3.386520 6.169319 6.150352 2.149297 3.406821 5.418992 1.083059 2.153704 2.922623 2.810145 3.404013 3.226689 4.101363 4.960924 5.038676 6.253886 5.966663 7.199140 5.920184 6.253838 7.179379 4.305427 6.471682 5.183623 5.467038 0.000000 5.998120 5.688073 6.277435 4.597794 5.317618 5.089743 4.754806 3.380666 5.349771 3.861929 5.362804 5.227063 3.399886 2.154123 6.220706 2.144098 1.083881 5.153137 4.796710 4.738284 5.178753 4.970414 6.124150 5.883477 5.036281 5.446102 6.412453 5.197581 4.905954 6.302149 2.493309 7.223751 6.398042 6.007637 2.469984 0.000000 5.135223 4.430719 2.416758 1.013805 5.519558 5.364494 4.999991 4.094122 2.997820 2.752208 5.773290 6.180328 2.093072 4.797159 2.944212 3.233122 4.435734 2.003915 3.325107 4.116178 4.484282 4.177020 6.915581 3.019499 6.416448 5.273361 6.525039 6.007849 6.808116 6.878695 5.867997 3.819325 2.188421 3.435283 3.486193 5.339048 0.000000 5.820870 3.871088 4.891339 3.471374 4.093420 2.986324 3.865776 3.087722 3.485776 2.806066 5.335876 3.915001 2.833971 3.403065 4.915056 3.171473 3.430929 3.741147 3.160456 2.141341 4.198953 1.093462 5.346391 3.200010 5.695189 5.670845 6.012139 3.114563 4.367309 4.782924 4.130518 5.566372 5.123978 5.440257 3.800714 4.183071 4.274870 0.000000 5.996994 5.055268 5.175975 4.446728 3.902075 2.612747 5.337907 4.788577 4.660392 4.352068 6.858542 5.160515 4.277419 5.161261 6.028049 4.694279 5.109144 4.262473 3.440713 2.132451 4.287994 1.091434 5.028572 3.997798 7.299192 7.227100 7.392251 4.173079 5.698707 5.834137 5.822412 6.497824 6.119711 6.753039 5.086624 5.753555 5.200958 1.770476 0.000000 5.625575 4.001421 3.908734 2.975316 4.267596 3.310908 4.585689 3.997090 3.232879 3.135775 6.016286 4.892682 3.071213 4.695055 4.433022 3.934349 4.655686 3.027993 2.824972 2.142827 4.078417 1.090939 5.649542 2.472720 6.627586 6.160697 6.578255 4.130905 5.611183 5.552385 5.568369 4.930021 4.404319 5.240354 4.411923 5.520314 3.568276 1.763068 1.774026 0.000000 3.126435 9.731363 5.601171 6.465413 2.101061 3.169910 9.737064 8.507297 8.818697 7.904887 11.023963 9.925155 6.808197 8.176438 9.756654 6.378923 7.128171 5.333270 4.072918 4.154512 2.858058 5.517793 1.090520 8.377788 11.206046 11.085086 11.884491 9.134262 10.116345 10.861712 8.877925 10.549763 9.329525 10.286034 5.700080 7.095281 7.312293 6.117541 5.616450 6.156842 0.000000 4.222824 9.154500 6.299486 6.584909 2.063970 2.497066 8.992890 7.839528 8.470098 7.490631 10.318224 8.947349 6.582152 7.391981 9.612677 6.035233 6.479564 5.697872 4.246843 3.787876 3.350267 4.918811 1.086850 8.078336 10.406224 10.540051 11.147303 8.115375 9.028725 9.881500 7.939960 10.398410 9.380151 10.103009 5.552260 6.372786 7.539229 5.335939 4.846461 5.791826 1.779056 0.000000 3.125633 9.359595 5.874785 6.237249 2.100808 3.165135 9.113364 7.780407 8.535330 7.389838 10.287575 9.307486 6.268908 7.193356 9.503910 5.507952 6.039986 5.348856 4.065979 4.142154 2.865758 5.504445 1.090604 8.302761 10.314022 10.363518 11.220812 8.626320 9.329667 10.321639 7.787610 10.402591 9.171689 9.864101 4.766231 5.789063 7.160938 5.798286 5.765654 6.284845 1.783438 1.778982 0.000000 C17H20ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5124,.8202,.9866;3.815,.3739,-1.1001;-2.1226,2.7361,-.3936;-.1957,1.7097,.1849;-3.6406,-1.253,-.4824;-2.5998,-1.7054,-1.2329;3.9675,-.6708,-.0869;2.6446,-.6357,.6434;2.6586,1.2113,-.8415;1.8882,.4411,.1987;5.1405,-.3209,.833;4.2015,-1.9924,-.8138;.5941,.635,.6794;2.1504,-1.5277,1.5878;3.109,2.6051,-.4082;.0918,-.2451,1.6444;.8628,-1.3188,2.088;-1.496,1.68,-.212;-2.1279,.3674,-.4517;-1.6771,-.7432,-1.2138;-3.3911,-.0138,-.0195;-.3877,-.9111,-1.9481;-4.831,-2.0663,-.2655;2.0899,1.2818,-1.7749;5.2532,-1.0865,1.6054;4.9718,.6427,1.3181;6.067,-.2697,.2549;3.3605,-2.2182,-1.4733;4.3103,-2.8057,-.092;5.116,-1.9349,-1.41;2.7444,-2.371,1.9208;3.7784,3.0224,-1.1645;2.2568,3.2825,-.3058;3.6381,2.5585,.5463;-.9058,-.0909,2.0369;.4531,-1.9951,2.8293;.2236,2.6327,.1768;.3672,-1.374,-1.3065;-.5316,-1.5491,-2.8218;.0044,.0521,-2.2777;-5.7127,-1.5553,-.6537;-4.6886,-3.0028,-.7983;-4.9612,-2.2674,.7984; 0.5063097 0.1418295 0.1306717 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= 634 RedAO= T EigKep= 1.21D-06 NBF= 634 NBsUse= 631 1.00D-06 EigRej= 7.07D-07 NBFU= 631 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= 653 653 653 653 653 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1435.11649028978 -1435.11649028995 -0.000000000166 -1435.11649029 2 1.429843514053e+03 -7.648205965175e+03 2.640760267240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323744957 LenY= 11323312651 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. PT649S 2022-07-13T05:57:55.000 -101.58132 -19.12558 -19.11022 -14.40930 -14.35832 -14.34292 -10.30137 -10.27690 -10.23509 -10.22964 -10.22805 -10.21742 -10.20860 -10.19273 -10.18554 -10.18292 -10.18050 -10.17985 -10.17871 -10.16543 -10.15749 -10.15511 -10.15459 -9.49578 -7.26070 -7.25046 -7.25006 -1.07250 -1.05695 -1.03816 -0.95171 -0.90254 -0.86386 -0.85947 -0.80563 -0.79053 -0.77856 -0.74916 -0.74734 -0.72526 -0.70222 -0.68930 -0.65569 -0.63854 -0.63264 -0.60023 -0.59346 -0.57233 -0.56640 -0.52921 -0.52163 -0.50069 -0.49548 -0.49137 -0.48091 -0.47716 -0.46466 -0.46113 -0.44555 -0.44098 -0.43072 -0.42886 -0.42390 -0.41894 -0.40981 -0.40295 -0.39909 -0.39520 -0.39085 -0.39010 -0.38830 -0.38451 -0.36813 -0.36741 -0.36238 -0.36010 -0.35244 -0.35091 -0.33841 -0.32696 -0.31335 -0.30526 -0.28887 -0.27449 -0.26297 -0.25710 -0.24569 -0.24107 -0.04289 -0.01847 -0.01092 -0.00404 -0.00247 0.00645 0.01527 0.01717 0.02133 0.02922 0.03505 0.03777 0.04112 0.04220 0.04714 0.05420 0.05618 0.05844 0.06098 0.06392 0.06724 0.07052 0.07146 0.07453 0.07919 0.08097 0.08464 0.08624 0.09189 0.09268 0.09863 0.10145 0.10622 0.10874 0.10979 0.11568 0.11868 0.12201 0.12525 0.12878 0.13017 0.13350 0.13768 0.13892 0.14806 0.14856 0.15164 0.15349 0.15688 0.15986 0.16346 0.16659 0.16906 0.17129 0.17154 0.17579 0.17968 0.18500 0.18770 0.19343 0.19481 0.19868 0.20096 0.20327 0.20588 0.20622 0.20938 0.21219 0.21459 0.21688 0.21835 0.22192 0.22305 0.22681 0.22932 0.23118 0.23280 0.23652 0.23895 0.24152 0.24240 0.24394 0.24792 0.25087 0.25564 0.25755 0.26276 0.26466 0.26599 0.26650 0.27045 0.27408 0.27567 0.27839 0.28021 0.28503 0.28615 0.29415 0.29625 0.29868 0.30041 0.30299 0.30694 0.31170 0.31564 0.31784 0.32398 0.32654 0.32742 0.33293 0.33527 0.33662 0.34145 0.34508 0.34950 0.35184 0.35332 0.36258 0.36764 0.37107 0.37352 0.37747 0.38865 0.39182 0.39972 0.40331 0.41080 0.41117 0.41547 0.42513 0.42972 0.43075 0.43266 0.44013 0.44875 0.45149 0.46542 0.47108 0.47657 0.48006 0.48571 0.49264 0.50849 0.51296 0.51592 0.52115 0.53044 0.53382 0.53759 0.55039 0.55626 0.55927 0.56459 0.56812 0.57050 0.57792 0.58202 0.58826 0.59519 0.59984 0.60722 0.61521 0.62280 0.63063 0.63272 0.63798 0.64332 0.64687 0.65119 0.65653 0.66424 0.66490 0.67176 0.67677 0.68120 0.68834 0.68985 0.69724 0.70379 0.71116 0.71467 0.71861 0.71923 0.72751 0.72876 0.73581 0.74017 0.74348 0.74880 0.75417 0.76067 0.76642 0.77486 0.77702 0.78149 0.78330 0.78715 0.79107 0.79678 0.80418 0.80732 0.81894 0.82769 0.83326 0.83913 0.84203 0.85317 0.85824 0.86530 0.87237 0.87657 0.88182 0.88804 0.89773 0.90936 0.91289 0.91925 0.92418 0.92797 0.93612 0.94426 0.94905 0.95939 0.96304 0.96907 0.98638 0.98940 0.99256 1.00729 1.01143 1.02147 1.02262 1.03392 1.04710 1.05532 1.06936 1.07450 1.08659 1.09034 1.10033 1.10628 1.12613 1.13585 1.13643 1.15120 1.15964 1.17198 1.17937 1.18716 1.20158 1.20848 1.22450 1.23919 1.24166 1.24512 1.25556 1.27047 1.28688 1.29508 1.30461 1.31695 1.31874 1.33315 1.35176 1.35904 1.36170 1.36913 1.38739 1.40203 1.40807 1.41872 1.44593 1.45210 1.45818 1.46529 1.47071 1.48515 1.48814 1.50130 1.50422 1.51725 1.52946 1.53067 1.53569 1.54108 1.54213 1.55962 1.56141 1.56677 1.58262 1.58569 1.58922 1.59030 1.60211 1.60702 1.61712 1.62070 1.63518 1.63858 1.64090 1.64695 1.64892 1.65209 1.65356 1.66268 1.67352 1.67871 1.68860 1.69380 1.70285 1.71741 1.72813 1.73675 1.73874 1.74785 1.75439 1.75855 1.77104 1.77326 1.77641 1.78600 1.79084 1.80429 1.80762 1.81893 1.83874 1.84972 1.85680 1.86497 1.86993 1.88083 1.89096 1.90385 1.91399 1.92792 1.94221 1.94646 1.95050 1.95841 1.96208 1.96957 1.97281 1.98847 1.99428 2.00063 2.01199 2.01470 2.02442 2.04280 2.04762 2.07058 2.07447 2.09149 2.10470 2.12105 2.13660 2.13882 2.14314 2.15210 2.15769 2.16495 2.18371 2.18695 2.21019 2.22357 2.22896 2.25076 2.27154 2.27380 2.28012 2.29233 2.31421 2.32221 2.33380 2.34225 2.36164 2.37576 2.39295 2.40957 2.41740 2.42243 2.44439 2.45209 2.46045 2.47224 2.47307 2.49197 2.50173 2.51188 2.52503 2.52858 2.53223 2.53769 2.54835 2.54969 2.57225 2.57898 2.58457 2.58703 2.59533 2.61144 2.61875 2.62128 2.62897 2.63763 2.64624 2.64959 2.65653 2.66707 2.66869 2.68303 2.68717 2.69775 2.70375 2.71547 2.73281 2.73503 2.75510 2.76414 2.77416 2.78075 2.79038 2.80062 2.81030 2.82061 2.83212 2.83809 2.84339 2.84875 2.85666 2.87253 2.88654 2.90443 2.91266 2.92668 2.93625 2.94483 2.95679 2.96182 2.96500 2.98016 2.99890 3.00530 3.03027 3.03535 3.04939 3.05671 3.07035 3.09703 3.11382 3.12397 3.14310 3.15678 3.17949 3.19366 3.21802 3.23208 3.23718 3.26023 3.30211 3.30686 3.34026 3.34144 3.37269 3.40051 3.42895 3.44802 3.46414 3.47819 3.49970 3.52969 3.56140 3.59190 3.64625 3.70515 3.72982 3.73484 3.79162 3.79745 3.81149 3.81552 3.81754 3.84279 3.85136 3.85834 3.86325 3.86522 3.88989 3.93948 3.94521 3.99291 4.01699 4.02293 4.03952 4.05717 4.11318 4.15255 4.22533 4.24186 4.24613 4.28166 4.34474 4.35707 4.37028 4.60051 4.80515 4.87105 4.98079 5.08950 5.11391 5.21079 5.22459 5.42578 5.43138 5.71670 5.76836 9.81016 23.59698 23.65664 23.80059 23.85694 23.88663 23.91793 23.93986 23.96700 23.97840 23.98667 23.99072 23.99659 24.02524 24.08066 24.08242 24.11209 24.19367 25.87789 26.17604 26.76641 35.50674 35.58734 35.65565 49.99413 50.01663 215.80944 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.510488 -0.173515 -0.454298 -0.301452 0.230512 -0.156004 0.258817 0.348994 0.167133 0.221053 -0.611527 -0.579892 0.353231 -0.642725 -0.664511 -0.355171 -0.309294 -0.200057 0.519323 -0.510614 -0.364726 -0.754057 -0.283567 0.189622 0.164645 0.167504 0.168234 0.165082 0.165967 0.163882 0.161556 0.174050 0.163062 0.173122 0.185909 0.168180 0.368313 0.210871 0.181150 0.180554 0.198550 0.201641 0.199967 -0.00000 1.7381 -4.6012 3.4381 6.0011 -134.3794 -149.2460 -144.8059 16.3441 1.0753 -3.4660 8.4311 -6.4356 -1.9955 16.3441 1.0753 -3.4660 -121.7133 -27.9710 2.9826 45.3798 -102.1917 45.5618 -12.8209 -3.5227 21.7865 -5.3493 -7825.6417 -2009.1954 -1119.0441 220.7466 84.7445 160.4289 -14.1523 -52.9712 -29.1541 -1659.3642 -1644.3572 -489.7402 5.4321 -38.0783 -22.7259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2022-07-13T00:00:00.000 0 Wavefunction furametpyr CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1435.1164903 RMSD=3.364e-09 Dipole=-0.9095442,-1.2340283,1.7956156 Quadrupole=6.2269911,-1.4439559,-4.7830351,-0.6284422,11.5759008,-4.5678406 PG=C01 [X(C17H20Cl1N3O2)] 0 4.1921444895 -1.7124573206 -0.7842621729 0 -3.6637033599 1.7491957947 -0.3353365338 0 2.0775380032 0.0698632551 -2.6917848905 0 0.0767264697 -0.1836404046 -1.6751336408 0 3.573828046 -0.1362020078 1.3011902587 0 2.6733185838 0.7753596559 1.758625209 0 -3.9892831251 0.7668388575 0.6991846605 0 -2.8089534371 -0.1763742059 0.6597456341 0 -2.5646257469 1.3063954657 -1.1727801461 0 -1.9842089226 0.1437204796 -0.4111148596 0 -5.2997519892 0.0620011221 0.3378579449 0 -4.1018335406 1.5107054339 2.0271824698 0 -0.7894040604 -0.5472243731 -0.6068958546 0 -2.4849460541 -1.1990411123 1.5435801788 0 -3.0765878698 0.9683881927 -2.5717190068 0 -0.4608389479 -1.5913642021 0.2648255443 0 -1.2997991327 -1.9078999748 1.3325556368 0 1.425266659 -0.0128346596 -1.6388231712 0 2.0837836976 0.1044468421 -0.3226150843 0 1.7642352283 0.921541853 0.7943541128 0 3.254208631 -0.5388188676 0.0570449803 0 0.617124112 1.8618506532 0.9666741156 0 4.7073187476 -0.5588828182 2.1148427717 0 -1.8459092293 2.1306667465 -1.2329868921 0 -5.5443410897 -0.6871569516 1.0957173415 0 -5.2119554099 -0.4357839031 -0.6300597689 0 -6.1148730393 0.7889516709 0.2903589413 0 -3.1622155435 2.0162851842 2.2611465176 0 -4.3342294893 0.810237925 2.8333026199 0 -4.9020117732 2.2535763951 1.9735745471 0 -3.1299144501 -1.434421386 2.3823369089 0 -3.6068199596 1.8308225739 -2.9830286186 0 -2.251587903 0.7294245604 -3.2482312183 0 -3.7598032444 0.11682966 -2.5354435527 0 0.4565135166 -2.145595637 0.1089098888 0 -1.0239906076 -2.7140385275 2.0025311978 0 -0.3317180796 -0.096193791 -2.5988909783 0 -0.2371502148 1.3530973354 1.4216964727 0 0.9044149407 2.6927409912 1.6134455685 0 0.2900243599 2.2619817838 0.005919521 0 5.6439233774 -0.3208209729 1.6095383852 0 4.6536309739 -0.0183448714 3.0562141311 0 4.6548299863 -1.6313425115 2.3058713073 Gaussian 16 13-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C17H20ClN3O2)] 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 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1921,-1.7125,-.7843;-3.6637,1.7492,-.3353;2.0775,.0699,-2.6918;.0767,-.1836,-1.6751;3.5738,-.1362,1.3012;2.6733,.7754,1.7586;-3.9893,.7668,.6992;-2.809,-.1764,.6597;-2.5646,1.3064,-1.1728;-1.9842,.1437,-.4111;-5.2998,.062,.3379;-4.1018,1.5107,2.0272;-.7894,-.5472,-.6069;-2.4849,-1.199,1.5436;-3.0766,.9684,-2.5717;-.4608,-1.5914,.2648;-1.2998,-1.9079,1.3326;1.4253,-.0128,-1.6388;2.0838,.1044,-.3226;1.7642,.9215,.7944;3.2542,-.5388,.057;.6171,1.8619,.9667;4.7073,-.5589,2.1148;-1.8459,2.1307,-1.233;-5.5443,-.6872,1.0957;-5.212,-.4358,-.6301;-6.1149,.789,.2904;-3.1622,2.0163,2.2611;-4.3342,.8102,2.8333;-4.902,2.2536,1.9736;-3.1299,-1.4344,2.3823;-3.6068,1.8308,-2.983;-2.2516,.7294,-3.2482;-3.7598,.1168,-2.5354;.4565,-2.1456,.1089;-1.024,-2.714,2.0025;-.3317,-.0962,-2.5989;-.2371,1.3531,1.4217;.9044,2.6927,1.6134;.29,2.262,.0059;5.6439,-.3208,1.6095;4.6536,-.0183,3.0562;4.6548,-1.6313,2.3059; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/furametpyr/water/CO #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 furametpyr CONF25 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 41 42 43 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 657 A 634 A 634 1005 657 88 88 2142.5265887601 43 43 43 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 -0.0523491266 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.596448 0.000000 3.359594 6.429219 0.000000 4.479687 4.418340 2.258559 0.000000 2.686263 7.656031 4.269098 4.592437 0.000000 3.868119 6.744693 4.545199 4.410518 1.360555 0.000000 8.676594 1.463305 6.985039 4.803460 7.640585 6.746314 0.000000 7.311640 2.329937 5.930530 3.711989 6.415058 5.671740 1.511418 0.000000 7.410692 1.450984 5.038459 3.073973 6.773642 6.025877 2.413508 2.369906 0.000000 6.460029 2.324649 4.658830 2.439747 5.822553 5.176804 2.375156 1.389031 1.506264 0.000000 9.721314 2.444682 7.975162 5.746216 8.927918 8.130025 1.531235 2.522798 3.363251 3.400068 0.000000 9.331831 2.414608 7.907548 5.834237 7.883854 6.820230 1.526297 2.527382 3.555912 3.506890 2.527364 0.000000 5.119087 3.689022 3.598182 1.422500 4.779909 4.397200 3.697544 2.412569 2.628221 1.394021 4.648328 4.705915 0.000000 7.089851 3.689431 6.353322 4.237136 6.156064 5.527404 2.615477 1.389961 3.696238 2.423753 3.311665 3.192322 2.815009 0.000000 7.950874 2.440445 5.233238 3.474828 7.774804 7.200734 3.401830 3.438673 1.527542 2.557651 3.772219 4.742903 3.374733 4.688654 0.000000 4.771321 4.666677 4.236104 2.456441 4.412492 4.201876 4.266112 2.769801 3.858710 2.405841 5.114101 5.097605 1.399315 2.426137 4.630384 0.000000 5.889020 4.663074 5.613668 3.730159 5.185763 4.813219 3.845609 2.393408 4.267105 2.778120 4.568321 4.474457 2.423513 1.396992 5.164627 1.394309 0.000000 3.357768 5.540888 1.241380 1.359799 3.643517 3.704260 5.949077 4.820662 4.228097 3.627162 7.009903 6.805116 2.501042 5.179241 4.701041 3.110149 4.454924 0.000000 2.821249 5.978208 2.369430 2.437330 2.216955 2.264782 6.193947 4.998277 4.875979 4.069145 7.413139 6.764686 2.959848 5.104415 5.695112 3.113835 4.270569 1.476416 0.000000 3.914681 5.605687 3.602316 3.188649 2.156463 1.333274 5.756385 4.705060 4.770405 4.013601 7.130716 6.023101 3.262185 4.807677 5.896288 3.397948 4.205200 2.628367 1.420344 0.000000 1.721903 7.297019 3.051412 3.636343 1.346163 2.227077 7.388184 6.103814 6.227047 5.303400 8.579632 7.886276 4.097767 5.965197 7.018622 3.866860 4.923444 2.549050 1.388462 2.212758 0.000000 5.349974 4.475869 4.327626 3.384555 3.584161 2.456743 4.742319 3.998321 3.874187 3.408402 6.216453 4.849386 3.202825 4.395989 5.192495 3.685009 4.244936 3.310008 2.627132 1.493231 3.680333 0.000000 3.162428 9.022451 5.514956 5.995591 1.457906 2.458506 8.910247 7.665375 8.195664 7.186839 10.182565 9.049422 6.133674 7.243260 9.213339 5.585556 6.206230 5.015979 3.641997 3.549238 2.519219 4.889574 0.000000 7.171405 2.062928 4.665666 3.041059 6.397992 5.586593 3.191765 3.135654 1.095263 2.154659 4.321569 4.012761 2.946064 4.382311 2.158162 4.244452 4.815627 3.931907 4.514070 4.313379 5.899283 3.313201 7.834950 0.000000 9.969188 3.394190 8.544665 6.287093 9.137110 8.373072 2.165536 2.816614 4.242527 3.954168 1.093349 2.789096 5.052514 3.134088 4.720246 5.229719 4.422945 7.517171 7.799140 7.489594 8.860887 6.669164 10.302990 5.200134 0.000000 9.491616 2.694083 7.592306 5.396843 9.000526 8.327679 2.169820 2.739582 3.215290 3.286656 1.091954 3.475936 4.424016 3.569853 3.209600 4.970844 4.617786 6.726753 7.322170 7.248346 8.494626 6.465822 10.292796 4.275565 1.775380 0.000000 10.660510 2.705882 8.747907 6.568485 9.785122 8.910011 2.164662 3.463727 3.874633 4.239195 1.093223 2.754961 5.563367 4.324240 4.177902 6.134709 5.616415 7.824213 8.249985 7.896324 9.465575 6.850423 11.057361 4.727032 1.775670 1.778316 0.000000 8.790031 2.657922 7.468273 5.552001 7.136456 5.987143 2.164459 2.738071 3.557093 3.469176 3.476683 1.092352 4.519677 3.363320 4.945908 4.929287 4.441858 6.353903 6.152354 5.255460 7.249629 3.997864 8.281453 3.735601 3.786997 4.309658 3.756133 0.000000 9.599470 3.372169 8.496206 6.385164 8.110517 7.089561 2.162251 2.832706 4.407535 4.061168 2.778369 1.092928 5.122837 3.020006 5.551660 5.231436 4.341461 7.338198 7.186713 6.431250 8.192189 5.395006 9.172801 4.946714 2.593408 3.783894 3.104466 1.776381 0.000000 10.297513 2.668123 8.674578 6.636334 8.831931 7.721202 2.160447 3.465790 4.032378 4.318774 2.763470 1.093168 5.605074 4.236469 5.063949 6.117794 5.541185 7.630235 7.661108 6.899545 8.831449 5.623892 10.013447 4.431355 3.135464 3.756013 2.539562 1.779296 1.773340 0.000000 7.982305 4.219727 7.424766 5.320720 6.913350 6.240966 2.901217 2.157086 4.524432 3.406838 3.335771 3.121624 3.898797 1.083928 5.506270 3.410638 2.162301 6.240217 6.071864 5.659059 6.853183 5.187466 7.890522 5.237279 2.836062 3.795617 4.269630 3.452985 2.586936 4.112024 0.000000 8.843826 2.649561 5.957997 4.397404 8.589844 7.939611 3.851887 4.235001 2.153646 3.477631 4.125898 5.044772 4.386222 5.561372 1.092756 5.670724 6.158300 5.525202 6.514687 6.629000 7.869623 5.782977 10.041110 2.500672 5.170143 3.640114 4.253339 5.266255 5.949826 5.140443 6.298921 0.000000 7.318170 3.393959 4.414293 2.954551 7.441909 7.023206 4.313128 4.050112 2.176783 2.909256 4.753609 5.644803 3.277875 5.170579 1.093342 4.575414 5.370753 4.081716 5.267378 5.701424 6.545769 5.222770 8.879678 2.487823 5.631946 4.120232 5.239288 5.730488 6.428762 6.051036 6.095653 1.766370 0.000000 8.345442 2.741227 5.839623 3.943270 8.280455 7.762586 3.307264 3.346538 2.168033 2.768796 3.260416 4.783036 3.603267 4.471601 1.092360 4.652161 5.011244 5.263620 6.248542 6.500009 7.506479 5.870896 9.683693 3.068375 4.125082 2.458580 3.739420 5.193488 5.443732 5.118747 5.194969 1.778063 1.777091 0.000000 3.865269 5.687086 3.921718 2.678865 3.895747 4.020916 5.347505 3.852860 4.763009 3.386520 6.169319 6.150352 2.149297 3.406821 5.418992 1.083059 2.153704 2.922623 2.810145 3.404013 3.226689 4.101363 4.960924 5.038676 6.253886 5.966663 7.199140 5.920184 6.253838 7.179379 4.305427 6.471682 5.183623 5.467038 0.000000 5.998120 5.688073 6.277435 4.597794 5.317618 5.089743 4.754806 3.380666 5.349771 3.861929 5.362804 5.227063 3.399886 2.154123 6.220706 2.144098 1.083881 5.153137 4.796710 4.738284 5.178753 4.970414 6.124150 5.883477 5.036281 5.446102 6.412453 5.197581 4.905954 6.302149 2.493309 7.223751 6.398042 6.007637 2.469984 0.000000 5.135223 4.430719 2.416758 1.013805 5.519558 5.364494 4.999991 4.094122 2.997820 2.752208 5.773290 6.180328 2.093072 4.797159 2.944212 3.233122 4.435734 2.003915 3.325107 4.116178 4.484282 4.177020 6.915581 3.019499 6.416448 5.273361 6.525039 6.007849 6.808116 6.878695 5.867997 3.819325 2.188421 3.435283 3.486193 5.339048 0.000000 5.820870 3.871088 4.891339 3.471374 4.093420 2.986324 3.865776 3.087722 3.485776 2.806066 5.335876 3.915001 2.833971 3.403065 4.915056 3.171473 3.430929 3.741147 3.160456 2.141341 4.198953 1.093462 5.346391 3.200010 5.695189 5.670845 6.012139 3.114563 4.367309 4.782924 4.130518 5.566372 5.123978 5.440257 3.800714 4.183071 4.274870 0.000000 5.996994 5.055268 5.175975 4.446728 3.902075 2.612747 5.337907 4.788577 4.660392 4.352068 6.858542 5.160515 4.277419 5.161261 6.028049 4.694279 5.109144 4.262473 3.440713 2.132451 4.287994 1.091434 5.028572 3.997798 7.299192 7.227100 7.392251 4.173079 5.698707 5.834137 5.822412 6.497824 6.119711 6.753039 5.086624 5.753555 5.200958 1.770476 0.000000 5.625575 4.001421 3.908734 2.975316 4.267596 3.310908 4.585689 3.997090 3.232879 3.135775 6.016286 4.892682 3.071213 4.695055 4.433022 3.934349 4.655686 3.027993 2.824972 2.142827 4.078417 1.090939 5.649542 2.472720 6.627586 6.160697 6.578255 4.130905 5.611183 5.552385 5.568369 4.930021 4.404319 5.240354 4.411923 5.520314 3.568276 1.763068 1.774026 0.000000 3.126435 9.731363 5.601171 6.465413 2.101061 3.169910 9.737064 8.507297 8.818697 7.904887 11.023963 9.925155 6.808197 8.176438 9.756654 6.378923 7.128171 5.333270 4.072918 4.154512 2.858058 5.517793 1.090520 8.377788 11.206046 11.085086 11.884491 9.134262 10.116345 10.861712 8.877925 10.549763 9.329525 10.286034 5.700080 7.095281 7.312293 6.117541 5.616450 6.156842 0.000000 4.222824 9.154500 6.299486 6.584909 2.063970 2.497066 8.992890 7.839528 8.470098 7.490631 10.318224 8.947349 6.582152 7.391981 9.612677 6.035233 6.479564 5.697872 4.246843 3.787876 3.350267 4.918811 1.086850 8.078336 10.406224 10.540051 11.147303 8.115375 9.028725 9.881500 7.939960 10.398410 9.380151 10.103009 5.552260 6.372786 7.539229 5.335939 4.846461 5.791826 1.779056 0.000000 3.125633 9.359595 5.874785 6.237249 2.100808 3.165135 9.113364 7.780407 8.535330 7.389838 10.287575 9.307486 6.268908 7.193356 9.503910 5.507952 6.039986 5.348856 4.065979 4.142154 2.865758 5.504445 1.090604 8.302761 10.314022 10.363518 11.220812 8.626320 9.329667 10.321639 7.787610 10.402591 9.171689 9.864101 4.766231 5.789063 7.160938 5.798286 5.765654 6.284845 1.783438 1.778982 0.000000 C17H20ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5124,.8202,.9866;3.815,.3739,-1.1001;-2.1226,2.7361,-.3936;-.1957,1.7097,.1849;-3.6406,-1.253,-.4824;-2.5998,-1.7054,-1.2329;3.9675,-.6708,-.0869;2.6446,-.6357,.6434;2.6586,1.2113,-.8415;1.8882,.4411,.1987;5.1405,-.3209,.833;4.2015,-1.9924,-.8138;.5941,.635,.6794;2.1504,-1.5277,1.5878;3.109,2.6051,-.4082;.0918,-.2451,1.6444;.8628,-1.3188,2.088;-1.496,1.68,-.212;-2.1279,.3674,-.4517;-1.6771,-.7432,-1.2138;-3.3911,-.0138,-.0195;-.3877,-.9111,-1.9481;-4.831,-2.0663,-.2655;2.0899,1.2818,-1.7749;5.2532,-1.0865,1.6054;4.9718,.6427,1.3181;6.067,-.2697,.2549;3.3605,-2.2182,-1.4733;4.3103,-2.8057,-.092;5.116,-1.9349,-1.41;2.7444,-2.371,1.9208;3.7784,3.0224,-1.1645;2.2568,3.2825,-.3058;3.6381,2.5585,.5463;-.9058,-.0909,2.0369;.4531,-1.9951,2.8293;.2236,2.6327,.1768;.3672,-1.374,-1.3065;-.5316,-1.5491,-2.8218;.0044,.0521,-2.2777;-5.7127,-1.5553,-.6537;-4.6886,-3.0028,-.7983;-4.9612,-2.2674,.7984; 0.5063097 0.1418295 0.1306717 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= 634 RedAO= T EigKep= 1.21D-06 NBF= 634 NBsUse= 631 1.00D-06 EigRej= 7.07D-07 NBFU= 631 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= 653 653 653 653 653 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1435.11649028978 -1435.11649028990 -0.000000000114 -1435.11649029 2 1.429843514053e+03 -7.648205965175e+03 2.640760267240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323744957 LenY= 11323312651 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 4.6594 266.10 0.2035 0.000 85 89 0.14066 87 89 -0.12376 88 89 0.65663 -1434.94526138 2 Singlet-A 4.8092 257.80 0.0902 0.000 87 89 0.60998 88 89 0.11878 88 90 -0.25091 88 91 0.11588 3 Singlet-A 5.0926 243.46 0.0374 0.000 83 89 -0.25038 85 89 -0.25041 86 89 0.54844 88 89 0.15531 4 Singlet-A 5.1561 240.46 0.0499 0.000 83 89 0.23474 84 89 -0.14546 85 89 0.42418 86 89 0.39405 87 89 -0.13790 87 90 -0.10735 88 90 -0.11350 5 Singlet-A 5.3113 233.44 0.0298 0.000 83 89 0.18171 84 89 0.18107 84 91 -0.12110 85 89 0.17128 86 89 0.10417 87 89 0.26535 87 90 0.22468 87 91 0.19607 88 90 0.41754 88 91 -0.16303 6 Singlet-A 5.5001 225.42 0.0339 0.000 83 89 0.43156 83 91 0.10089 84 89 -0.20182 85 89 -0.40190 87 91 0.12240 88 91 0.21270 7 Singlet-A 5.5202 224.60 0.1218 0.000 83 89 0.11103 84 89 -0.17467 87 90 0.47992 88 90 -0.32181 88 91 -0.30014 8 Singlet-A 5.6373 219.94 0.0284 0.000 83 89 0.20594 84 89 0.46315 87 90 0.13484 87 91 -0.40735 88 91 0.16736 9 Singlet-A 5.7399 216.00 0.0544 0.000 84 89 -0.12346 85 90 0.10494 86 91 0.12762 87 91 -0.21500 88 90 0.15539 88 92 0.58520 88 93 0.11979 10 Singlet-A 5.7649 215.07 0.1389 0.000 82 89 0.16600 83 89 -0.13996 84 90 0.20112 87 90 0.31458 87 91 0.13162 88 91 0.45768 88 93 -0.14957 PT21037.800S 2022-07-13T06:41:51.000 -101.58132 -19.12558 -19.11022 -14.40930 -14.35832 -14.34292 -10.30137 -10.27690 -10.23509 -10.22964 -10.22805 -10.21742 -10.20860 -10.19273 -10.18554 -10.18292 -10.18050 -10.17985 -10.17871 -10.16543 -10.15749 -10.15511 -10.15459 -9.49578 -7.26070 -7.25046 -7.25006 -1.07250 -1.05695 -1.03816 -0.95171 -0.90254 -0.86386 -0.85947 -0.80563 -0.79053 -0.77856 -0.74916 -0.74734 -0.72526 -0.70222 -0.68930 -0.65569 -0.63854 -0.63264 -0.60023 -0.59346 -0.57233 -0.56640 -0.52921 -0.52163 -0.50069 -0.49548 -0.49137 -0.48091 -0.47716 -0.46466 -0.46113 -0.44555 -0.44098 -0.43072 -0.42886 -0.42390 -0.41894 -0.40981 -0.40295 -0.39909 -0.39520 -0.39085 -0.39010 -0.38830 -0.38451 -0.36813 -0.36741 -0.36238 -0.36010 -0.35244 -0.35091 -0.33841 -0.32696 -0.31335 -0.30526 -0.28887 -0.27449 -0.26297 -0.25710 -0.24569 -0.24107 -0.04289 -0.01847 -0.01092 -0.00404 -0.00247 0.00645 0.01527 0.01717 0.02133 0.02922 0.03505 0.03777 0.04112 0.04220 0.04714 0.05420 0.05618 0.05844 0.06098 0.06392 0.06724 0.07052 0.07146 0.07453 0.07919 0.08097 0.08464 0.08624 0.09189 0.09268 0.09863 0.10145 0.10622 0.10874 0.10979 0.11568 0.11868 0.12201 0.12525 0.12878 0.13017 0.13350 0.13768 0.13892 0.14806 0.14856 0.15164 0.15349 0.15688 0.15986 0.16346 0.16659 0.16906 0.17129 0.17154 0.17579 0.17968 0.18500 0.18770 0.19343 0.19481 0.19868 0.20096 0.20327 0.20588 0.20622 0.20938 0.21219 0.21459 0.21688 0.21835 0.22192 0.22305 0.22681 0.22932 0.23118 0.23280 0.23652 0.23895 0.24152 0.24240 0.24394 0.24792 0.25087 0.25564 0.25755 0.26276 0.26466 0.26599 0.26650 0.27045 0.27408 0.27567 0.27839 0.28021 0.28503 0.28615 0.29415 0.29625 0.29868 0.30041 0.30299 0.30694 0.31170 0.31564 0.31784 0.32398 0.32654 0.32742 0.33293 0.33527 0.33662 0.34145 0.34508 0.34950 0.35184 0.35332 0.36258 0.36764 0.37107 0.37352 0.37747 0.38865 0.39182 0.39972 0.40331 0.41080 0.41117 0.41547 0.42513 0.42972 0.43075 0.43266 0.44013 0.44875 0.45149 0.46542 0.47108 0.47657 0.48006 0.48571 0.49264 0.50849 0.51296 0.51592 0.52115 0.53044 0.53382 0.53759 0.55039 0.55626 0.55927 0.56459 0.56812 0.57050 0.57792 0.58202 0.58826 0.59519 0.59984 0.60722 0.61521 0.62280 0.63063 0.63272 0.63798 0.64332 0.64687 0.65119 0.65653 0.66424 0.66490 0.67176 0.67677 0.68120 0.68834 0.68985 0.69724 0.70379 0.71116 0.71467 0.71861 0.71923 0.72751 0.72876 0.73581 0.74017 0.74348 0.74880 0.75417 0.76067 0.76642 0.77486 0.77702 0.78149 0.78330 0.78715 0.79107 0.79678 0.80418 0.80732 0.81894 0.82769 0.83326 0.83913 0.84203 0.85317 0.85824 0.86530 0.87237 0.87657 0.88182 0.88804 0.89773 0.90936 0.91289 0.91925 0.92418 0.92797 0.93612 0.94426 0.94905 0.95939 0.96304 0.96907 0.98638 0.98940 0.99256 1.00729 1.01143 1.02147 1.02262 1.03392 1.04710 1.05532 1.06936 1.07450 1.08659 1.09034 1.10033 1.10628 1.12613 1.13585 1.13643 1.15120 1.15964 1.17198 1.17937 1.18716 1.20158 1.20848 1.22450 1.23919 1.24166 1.24512 1.25556 1.27047 1.28688 1.29508 1.30461 1.31695 1.31874 1.33315 1.35176 1.35904 1.36170 1.36913 1.38739 1.40203 1.40807 1.41872 1.44593 1.45210 1.45818 1.46529 1.47071 1.48515 1.48814 1.50130 1.50422 1.51725 1.52946 1.53067 1.53569 1.54108 1.54213 1.55962 1.56141 1.56677 1.58262 1.58569 1.58922 1.59030 1.60211 1.60702 1.61712 1.62070 1.63518 1.63858 1.64090 1.64695 1.64892 1.65209 1.65356 1.66268 1.67352 1.67871 1.68860 1.69380 1.70285 1.71741 1.72813 1.73675 1.73874 1.74785 1.75439 1.75855 1.77104 1.77326 1.77641 1.78600 1.79084 1.80429 1.80762 1.81893 1.83874 1.84972 1.85680 1.86497 1.86993 1.88083 1.89096 1.90385 1.91399 1.92792 1.94221 1.94646 1.95050 1.95841 1.96208 1.96957 1.97281 1.98847 1.99428 2.00063 2.01199 2.01470 2.02442 2.04280 2.04762 2.07058 2.07447 2.09149 2.10470 2.12105 2.13660 2.13882 2.14314 2.15210 2.15769 2.16495 2.18371 2.18695 2.21019 2.22357 2.22896 2.25076 2.27154 2.27380 2.28012 2.29233 2.31421 2.32221 2.33380 2.34225 2.36164 2.37576 2.39295 2.40957 2.41740 2.42243 2.44439 2.45209 2.46045 2.47224 2.47307 2.49197 2.50173 2.51188 2.52503 2.52858 2.53223 2.53769 2.54835 2.54969 2.57225 2.57898 2.58457 2.58703 2.59533 2.61144 2.61875 2.62128 2.62897 2.63763 2.64624 2.64959 2.65653 2.66707 2.66869 2.68303 2.68717 2.69775 2.70375 2.71547 2.73281 2.73503 2.75510 2.76414 2.77416 2.78075 2.79038 2.80062 2.81030 2.82061 2.83212 2.83809 2.84339 2.84875 2.85666 2.87253 2.88654 2.90443 2.91266 2.92668 2.93625 2.94483 2.95679 2.96182 2.96500 2.98016 2.99890 3.00530 3.03027 3.03535 3.04939 3.05671 3.07035 3.09703 3.11382 3.12397 3.14310 3.15678 3.17949 3.19366 3.21802 3.23208 3.23718 3.26023 3.30211 3.30686 3.34026 3.34144 3.37269 3.40051 3.42895 3.44802 3.46414 3.47819 3.49970 3.52969 3.56140 3.59190 3.64625 3.70515 3.72982 3.73484 3.79162 3.79745 3.81149 3.81552 3.81754 3.84279 3.85136 3.85834 3.86325 3.86522 3.88989 3.93948 3.94521 3.99291 4.01699 4.02293 4.03952 4.05717 4.11318 4.15255 4.22533 4.24186 4.24613 4.28166 4.34474 4.35707 4.37028 4.60051 4.80515 4.87105 4.98079 5.08950 5.11391 5.21079 5.22459 5.42578 5.43138 5.71670 5.76836 9.81016 23.59698 23.65664 23.80059 23.85694 23.88663 23.91793 23.93986 23.96700 23.97840 23.98667 23.99072 23.99659 24.02524 24.08066 24.08242 24.11209 24.19367 25.87789 26.17604 26.76641 35.50674 35.58734 35.65565 49.99413 50.01663 215.80944 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.510488 -0.173515 -0.454298 -0.301452 0.230512 -0.156004 0.258817 0.348994 0.167133 0.221053 -0.611527 -0.579892 0.353231 -0.642725 -0.664511 -0.355171 -0.309294 -0.200057 0.519323 -0.510614 -0.364726 -0.754057 -0.283567 0.189622 0.164645 0.167504 0.168234 0.165082 0.165967 0.163882 0.161556 0.174050 0.163062 0.173122 0.185909 0.168180 0.368313 0.210871 0.181150 0.180554 0.198550 0.201641 0.199967 -0.00000 1.7381 -4.6012 3.4381 6.0011 -134.3794 -149.2460 -144.8059 16.3441 1.0753 -3.4660 8.4311 -6.4356 -1.9955 16.3441 1.0753 -3.4660 -121.7133 -27.9710 2.9826 45.3798 -102.1917 45.5618 -12.8209 -3.5227 21.7865 -5.3493 -7825.6417 -2009.1954 -1119.0441 220.7466 84.7445 160.4289 -14.1523 -52.9712 -29.1541 -1659.3642 -1644.3572 -489.7402 5.4321 -38.0783 -22.7259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2022-07-13T00:00:00.000 0 Electronic spectrum furametpyr CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1435.1164903 RMSD=3.337e-09 PG=C01 [X(C17H20Cl1N3O2)] 0 4.1921444895 -1.7124573206 -0.7842621729 0 -3.6637033599 1.7491957947 -0.3353365338 0 2.0775380032 0.0698632551 -2.6917848905 0 0.0767264697 -0.1836404046 -1.6751336408 0 3.573828046 -0.1362020078 1.3011902587 0 2.6733185838 0.7753596559 1.758625209 0 -3.9892831251 0.7668388575 0.6991846605 0 -2.8089534371 -0.1763742059 0.6597456341 0 -2.5646257469 1.3063954657 -1.1727801461 0 -1.9842089226 0.1437204796 -0.4111148596 0 -5.2997519892 0.0620011221 0.3378579449 0 -4.1018335406 1.5107054339 2.0271824698 0 -0.7894040604 -0.5472243731 -0.6068958546 0 -2.4849460541 -1.1990411123 1.5435801788 0 -3.0765878698 0.9683881927 -2.5717190068 0 -0.4608389479 -1.5913642021 0.2648255443 0 -1.2997991327 -1.9078999748 1.3325556368 0 1.425266659 -0.0128346596 -1.6388231712 0 2.0837836976 0.1044468421 -0.3226150843 0 1.7642352283 0.921541853 0.7943541128 0 3.254208631 -0.5388188676 0.0570449803 0 0.617124112 1.8618506532 0.9666741156 0 4.7073187476 -0.5588828182 2.1148427717 0 -1.8459092293 2.1306667465 -1.2329868921 0 -5.5443410897 -0.6871569516 1.0957173415 0 -5.2119554099 -0.4357839031 -0.6300597689 0 -6.1148730393 0.7889516709 0.2903589413 0 -3.1622155435 2.0162851842 2.2611465176 0 -4.3342294893 0.810237925 2.8333026199 0 -4.9020117732 2.2535763951 1.9735745471 0 -3.1299144501 -1.434421386 2.3823369089 0 -3.6068199596 1.8308225739 -2.9830286186 0 -2.251587903 0.7294245604 -3.2482312183 0 -3.7598032444 0.11682966 -2.5354435527 0 0.4565135166 -2.145595637 0.1089098888 0 -1.0239906076 -2.7140385275 2.0025311978 0 -0.3317180796 -0.096193791 -2.5988909783 0 -0.2371502148 1.3530973354 1.4216964727 0 0.9044149407 2.6927409912 1.6134455685 0 0.2900243599 2.2619817838 0.005919521 0 5.6439233774 -0.3208209729 1.6095383852 0 4.6536309739 -0.0183448714 3.0562141311 0 4.6548299863 -1.6313425115 2.3058713073 Gaussian 16 13-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C17H20ClN3O2)] 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 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1921,-1.7125,-.7843;-3.6637,1.7492,-.3353;2.0775,.0699,-2.6918;.0767,-.1836,-1.6751;3.5738,-.1362,1.3012;2.6733,.7754,1.7586;-3.9893,.7668,.6992;-2.809,-.1764,.6597;-2.5646,1.3064,-1.1728;-1.9842,.1437,-.4111;-5.2998,.062,.3379;-4.1018,1.5107,2.0272;-.7894,-.5472,-.6069;-2.4849,-1.199,1.5436;-3.0766,.9684,-2.5717;-.4608,-1.5914,.2648;-1.2998,-1.9079,1.3326;1.4253,-.0128,-1.6388;2.0838,.1044,-.3226;1.7642,.9215,.7944;3.2542,-.5388,.057;.6171,1.8619,.9667;4.7073,-.5589,2.1148;-1.8459,2.1307,-1.233;-5.5443,-.6872,1.0957;-5.212,-.4358,-.6301;-6.1149,.789,.2904;-3.1622,2.0163,2.2611;-4.3342,.8102,2.8333;-4.902,2.2536,1.9736;-3.1299,-1.4344,2.3823;-3.6068,1.8308,-2.983;-2.2516,.7294,-3.2482;-3.7598,.1168,-2.5354;.4565,-2.1456,.1089;-1.024,-2.714,2.0025;-.3317,-.0962,-2.5989;-.2371,1.3531,1.4217;.9044,2.6927,1.6134;.29,2.262,.0059;5.6439,-.3208,1.6095;4.6536,-.0183,3.0562;4.6548,-1.6313,2.3059; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/furametpyr/water/CO #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 furametpyr CONF25 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 41 42 43 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1223 A 1085 A 1085 1571 1223 88 88 2142.5265887601 43 43 43 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 -0.0523491266 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.596448 0.000000 3.359594 6.429219 0.000000 4.479687 4.418340 2.258559 0.000000 2.686263 7.656031 4.269098 4.592437 0.000000 3.868119 6.744693 4.545199 4.410518 1.360555 0.000000 8.676594 1.463305 6.985039 4.803460 7.640585 6.746314 0.000000 7.311640 2.329937 5.930530 3.711989 6.415058 5.671740 1.511418 0.000000 7.410692 1.450984 5.038459 3.073973 6.773642 6.025877 2.413508 2.369906 0.000000 6.460029 2.324649 4.658830 2.439747 5.822553 5.176804 2.375156 1.389031 1.506264 0.000000 9.721314 2.444682 7.975162 5.746216 8.927918 8.130025 1.531235 2.522798 3.363251 3.400068 0.000000 9.331831 2.414608 7.907548 5.834237 7.883854 6.820230 1.526297 2.527382 3.555912 3.506890 2.527364 0.000000 5.119087 3.689022 3.598182 1.422500 4.779909 4.397200 3.697544 2.412569 2.628221 1.394021 4.648328 4.705915 0.000000 7.089851 3.689431 6.353322 4.237136 6.156064 5.527404 2.615477 1.389961 3.696238 2.423753 3.311665 3.192322 2.815009 0.000000 7.950874 2.440445 5.233238 3.474828 7.774804 7.200734 3.401830 3.438673 1.527542 2.557651 3.772219 4.742903 3.374733 4.688654 0.000000 4.771321 4.666677 4.236104 2.456441 4.412492 4.201876 4.266112 2.769801 3.858710 2.405841 5.114101 5.097605 1.399315 2.426137 4.630384 0.000000 5.889020 4.663074 5.613668 3.730159 5.185763 4.813219 3.845609 2.393408 4.267105 2.778120 4.568321 4.474457 2.423513 1.396992 5.164627 1.394309 0.000000 3.357768 5.540888 1.241380 1.359799 3.643517 3.704260 5.949077 4.820662 4.228097 3.627162 7.009903 6.805116 2.501042 5.179241 4.701041 3.110149 4.454924 0.000000 2.821249 5.978208 2.369430 2.437330 2.216955 2.264782 6.193947 4.998277 4.875979 4.069145 7.413139 6.764686 2.959848 5.104415 5.695112 3.113835 4.270569 1.476416 0.000000 3.914681 5.605687 3.602316 3.188649 2.156463 1.333274 5.756385 4.705060 4.770405 4.013601 7.130716 6.023101 3.262185 4.807677 5.896288 3.397948 4.205200 2.628367 1.420344 0.000000 1.721903 7.297019 3.051412 3.636343 1.346163 2.227077 7.388184 6.103814 6.227047 5.303400 8.579632 7.886276 4.097767 5.965197 7.018622 3.866860 4.923444 2.549050 1.388462 2.212758 0.000000 5.349974 4.475869 4.327626 3.384555 3.584161 2.456743 4.742319 3.998321 3.874187 3.408402 6.216453 4.849386 3.202825 4.395989 5.192495 3.685009 4.244936 3.310008 2.627132 1.493231 3.680333 0.000000 3.162428 9.022451 5.514956 5.995591 1.457906 2.458506 8.910247 7.665375 8.195664 7.186839 10.182565 9.049422 6.133674 7.243260 9.213339 5.585556 6.206230 5.015979 3.641997 3.549238 2.519219 4.889574 0.000000 7.171405 2.062928 4.665666 3.041059 6.397992 5.586593 3.191765 3.135654 1.095263 2.154659 4.321569 4.012761 2.946064 4.382311 2.158162 4.244452 4.815627 3.931907 4.514070 4.313379 5.899283 3.313201 7.834950 0.000000 9.969188 3.394190 8.544665 6.287093 9.137110 8.373072 2.165536 2.816614 4.242527 3.954168 1.093349 2.789096 5.052514 3.134088 4.720246 5.229719 4.422945 7.517171 7.799140 7.489594 8.860887 6.669164 10.302990 5.200134 0.000000 9.491616 2.694083 7.592306 5.396843 9.000526 8.327679 2.169820 2.739582 3.215290 3.286656 1.091954 3.475936 4.424016 3.569853 3.209600 4.970844 4.617786 6.726753 7.322170 7.248346 8.494626 6.465822 10.292796 4.275565 1.775380 0.000000 10.660510 2.705882 8.747907 6.568485 9.785122 8.910011 2.164662 3.463727 3.874633 4.239195 1.093223 2.754961 5.563367 4.324240 4.177902 6.134709 5.616415 7.824213 8.249985 7.896324 9.465575 6.850423 11.057361 4.727032 1.775670 1.778316 0.000000 8.790031 2.657922 7.468273 5.552001 7.136456 5.987143 2.164459 2.738071 3.557093 3.469176 3.476683 1.092352 4.519677 3.363320 4.945908 4.929287 4.441858 6.353903 6.152354 5.255460 7.249629 3.997864 8.281453 3.735601 3.786997 4.309658 3.756133 0.000000 9.599470 3.372169 8.496206 6.385164 8.110517 7.089561 2.162251 2.832706 4.407535 4.061168 2.778369 1.092928 5.122837 3.020006 5.551660 5.231436 4.341461 7.338198 7.186713 6.431250 8.192189 5.395006 9.172801 4.946714 2.593408 3.783894 3.104466 1.776381 0.000000 10.297513 2.668123 8.674578 6.636334 8.831931 7.721202 2.160447 3.465790 4.032378 4.318774 2.763470 1.093168 5.605074 4.236469 5.063949 6.117794 5.541185 7.630235 7.661108 6.899545 8.831449 5.623892 10.013447 4.431355 3.135464 3.756013 2.539562 1.779296 1.773340 0.000000 7.982305 4.219727 7.424766 5.320720 6.913350 6.240966 2.901217 2.157086 4.524432 3.406838 3.335771 3.121624 3.898797 1.083928 5.506270 3.410638 2.162301 6.240217 6.071864 5.659059 6.853183 5.187466 7.890522 5.237279 2.836062 3.795617 4.269630 3.452985 2.586936 4.112024 0.000000 8.843826 2.649561 5.957997 4.397404 8.589844 7.939611 3.851887 4.235001 2.153646 3.477631 4.125898 5.044772 4.386222 5.561372 1.092756 5.670724 6.158300 5.525202 6.514687 6.629000 7.869623 5.782977 10.041110 2.500672 5.170143 3.640114 4.253339 5.266255 5.949826 5.140443 6.298921 0.000000 7.318170 3.393959 4.414293 2.954551 7.441909 7.023206 4.313128 4.050112 2.176783 2.909256 4.753609 5.644803 3.277875 5.170579 1.093342 4.575414 5.370753 4.081716 5.267378 5.701424 6.545769 5.222770 8.879678 2.487823 5.631946 4.120232 5.239288 5.730488 6.428762 6.051036 6.095653 1.766370 0.000000 8.345442 2.741227 5.839623 3.943270 8.280455 7.762586 3.307264 3.346538 2.168033 2.768796 3.260416 4.783036 3.603267 4.471601 1.092360 4.652161 5.011244 5.263620 6.248542 6.500009 7.506479 5.870896 9.683693 3.068375 4.125082 2.458580 3.739420 5.193488 5.443732 5.118747 5.194969 1.778063 1.777091 0.000000 3.865269 5.687086 3.921718 2.678865 3.895747 4.020916 5.347505 3.852860 4.763009 3.386520 6.169319 6.150352 2.149297 3.406821 5.418992 1.083059 2.153704 2.922623 2.810145 3.404013 3.226689 4.101363 4.960924 5.038676 6.253886 5.966663 7.199140 5.920184 6.253838 7.179379 4.305427 6.471682 5.183623 5.467038 0.000000 5.998120 5.688073 6.277435 4.597794 5.317618 5.089743 4.754806 3.380666 5.349771 3.861929 5.362804 5.227063 3.399886 2.154123 6.220706 2.144098 1.083881 5.153137 4.796710 4.738284 5.178753 4.970414 6.124150 5.883477 5.036281 5.446102 6.412453 5.197581 4.905954 6.302149 2.493309 7.223751 6.398042 6.007637 2.469984 0.000000 5.135223 4.430719 2.416758 1.013805 5.519558 5.364494 4.999991 4.094122 2.997820 2.752208 5.773290 6.180328 2.093072 4.797159 2.944212 3.233122 4.435734 2.003915 3.325107 4.116178 4.484282 4.177020 6.915581 3.019499 6.416448 5.273361 6.525039 6.007849 6.808116 6.878695 5.867997 3.819325 2.188421 3.435283 3.486193 5.339048 0.000000 5.820870 3.871088 4.891339 3.471374 4.093420 2.986324 3.865776 3.087722 3.485776 2.806066 5.335876 3.915001 2.833971 3.403065 4.915056 3.171473 3.430929 3.741147 3.160456 2.141341 4.198953 1.093462 5.346391 3.200010 5.695189 5.670845 6.012139 3.114563 4.367309 4.782924 4.130518 5.566372 5.123978 5.440257 3.800714 4.183071 4.274870 0.000000 5.996994 5.055268 5.175975 4.446728 3.902075 2.612747 5.337907 4.788577 4.660392 4.352068 6.858542 5.160515 4.277419 5.161261 6.028049 4.694279 5.109144 4.262473 3.440713 2.132451 4.287994 1.091434 5.028572 3.997798 7.299192 7.227100 7.392251 4.173079 5.698707 5.834137 5.822412 6.497824 6.119711 6.753039 5.086624 5.753555 5.200958 1.770476 0.000000 5.625575 4.001421 3.908734 2.975316 4.267596 3.310908 4.585689 3.997090 3.232879 3.135775 6.016286 4.892682 3.071213 4.695055 4.433022 3.934349 4.655686 3.027993 2.824972 2.142827 4.078417 1.090939 5.649542 2.472720 6.627586 6.160697 6.578255 4.130905 5.611183 5.552385 5.568369 4.930021 4.404319 5.240354 4.411923 5.520314 3.568276 1.763068 1.774026 0.000000 3.126435 9.731363 5.601171 6.465413 2.101061 3.169910 9.737064 8.507297 8.818697 7.904887 11.023963 9.925155 6.808197 8.176438 9.756654 6.378923 7.128171 5.333270 4.072918 4.154512 2.858058 5.517793 1.090520 8.377788 11.206046 11.085086 11.884491 9.134262 10.116345 10.861712 8.877925 10.549763 9.329525 10.286034 5.700080 7.095281 7.312293 6.117541 5.616450 6.156842 0.000000 4.222824 9.154500 6.299486 6.584909 2.063970 2.497066 8.992890 7.839528 8.470098 7.490631 10.318224 8.947349 6.582152 7.391981 9.612677 6.035233 6.479564 5.697872 4.246843 3.787876 3.350267 4.918811 1.086850 8.078336 10.406224 10.540051 11.147303 8.115375 9.028725 9.881500 7.939960 10.398410 9.380151 10.103009 5.552260 6.372786 7.539229 5.335939 4.846461 5.791826 1.779056 0.000000 3.125633 9.359595 5.874785 6.237249 2.100808 3.165135 9.113364 7.780407 8.535330 7.389838 10.287575 9.307486 6.268908 7.193356 9.503910 5.507952 6.039986 5.348856 4.065979 4.142154 2.865758 5.504445 1.090604 8.302761 10.314022 10.363518 11.220812 8.626320 9.329667 10.321639 7.787610 10.402591 9.171689 9.864101 4.766231 5.789063 7.160938 5.798286 5.765654 6.284845 1.783438 1.778982 0.000000 C17H20ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5124,.8202,.9866;3.815,.3739,-1.1001;-2.1226,2.7361,-.3936;-.1957,1.7097,.1849;-3.6406,-1.253,-.4824;-2.5998,-1.7054,-1.2329;3.9675,-.6708,-.0869;2.6446,-.6357,.6434;2.6586,1.2113,-.8415;1.8882,.4411,.1987;5.1405,-.3209,.833;4.2015,-1.9924,-.8138;.5941,.635,.6794;2.1504,-1.5277,1.5878;3.109,2.6051,-.4082;.0918,-.2451,1.6444;.8628,-1.3188,2.088;-1.496,1.68,-.212;-2.1279,.3674,-.4517;-1.6771,-.7432,-1.2138;-3.3911,-.0138,-.0195;-.3877,-.9111,-1.9481;-4.831,-2.0663,-.2655;2.0899,1.2818,-1.7749;5.2532,-1.0865,1.6054;4.9718,.6427,1.3181;6.067,-.2697,.2549;3.3605,-2.2182,-1.4733;4.3103,-2.8057,-.092;5.116,-1.9349,-1.41;2.7444,-2.371,1.9208;3.7784,3.0224,-1.1645;2.2568,3.2825,-.3058;3.6381,2.5585,.5463;-.9058,-.0909,2.0369;.4531,-1.9951,2.8293;.2236,2.6327,.1768;.3672,-1.374,-1.3065;-.5316,-1.5491,-2.8218;.0044,.0521,-2.2777;-5.7127,-1.5553,-.6537;-4.6886,-3.0028,-.7983;-4.9612,-2.2674,.7984; 0.5063097 0.1418295 0.1306717 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= 1085 RedAO= T EigKep= 1.21D-06 NBF= 1085 NBsUse= 1080 1.00D-06 EigRej= 7.34D-07 NBFU= 1080 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= 1210 1210 1210 1210 1210 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1435.12203211964 -1435.18719562540 -0.065163505760 -1435.18713609873 0.000059526674 -1435.18752788637 -0.000391787643 -1435.18757331698 -0.000045430608 -1435.18757699333 -0.000003676349 -1435.18757744087 -0.000000447541 -1435.18757747765 -0.000000036778 -1435.18757748402 -0.000000006366 -1435.18757748423 -0.000000000218 -1435.18757748430 -0.000000000062 -1435.18757748449 -0.000000000197 -1435.18757748 12 1.429536865017e+03 -7.648327632295e+03 2.641117496200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321608333 LenY= 11320111381 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. PT18791.500S 2022-07-13T07:21:04.000 -101.57864 -19.12509 -19.10882 -14.40768 -14.35632 -14.34151 -10.29786 -10.27391 -10.23330 -10.22772 -10.22583 -10.21547 -10.20656 -10.19049 -10.18358 -10.18113 -10.17857 -10.17805 -10.17689 -10.16391 -10.15602 -10.15367 -10.15318 -9.49313 -7.25729 -7.24823 -7.24783 -1.06830 -1.05300 -1.03495 -0.94895 -0.89856 -0.86144 -0.85666 -0.80385 -0.78756 -0.77656 -0.74729 -0.74536 -0.72403 -0.70006 -0.68855 -0.65341 -0.63695 -0.63053 -0.59813 -0.59118 -0.57018 -0.56422 -0.52716 -0.51992 -0.49902 -0.49414 -0.48966 -0.47925 -0.47541 -0.46333 -0.45905 -0.44390 -0.43941 -0.42982 -0.42802 -0.42251 -0.41766 -0.40899 -0.40203 -0.39833 -0.39369 -0.39023 -0.38918 -0.38740 -0.38372 -0.36741 -0.36666 -0.36160 -0.35888 -0.35103 -0.35031 -0.33716 -0.32578 -0.31222 -0.30444 -0.28768 -0.27401 -0.26217 -0.25606 -0.24509 -0.24030 -0.04221 -0.01841 -0.01079 -0.00432 -0.00280 0.00528 0.01313 0.01617 0.01987 0.02771 0.03322 0.03628 0.03986 0.04059 0.04605 0.05223 0.05506 0.05664 0.05972 0.06198 0.06561 0.06929 0.07004 0.07297 0.07717 0.07927 0.08346 0.08453 0.08965 0.09145 0.09613 0.09931 0.10308 0.10588 0.10795 0.11346 0.11549 0.11865 0.12249 0.12707 0.12771 0.13025 0.13347 0.13498 0.14495 0.14585 0.14780 0.14974 0.15189 0.15658 0.15944 0.16278 0.16571 0.16740 0.16823 0.17192 0.17615 0.17903 0.18266 0.18814 0.19018 0.19293 0.19589 0.19818 0.19951 0.20161 0.20406 0.20661 0.20726 0.21056 0.21266 0.21492 0.21671 0.21957 0.22254 0.22488 0.22729 0.22963 0.23129 0.23380 0.23506 0.23787 0.23803 0.24154 0.24559 0.24844 0.25232 0.25611 0.25765 0.25985 0.26152 0.26398 0.26460 0.26869 0.27076 0.27375 0.27416 0.28221 0.28512 0.28749 0.28940 0.29110 0.29707 0.29827 0.29910 0.30426 0.30699 0.31175 0.31471 0.31653 0.31790 0.32149 0.32598 0.32780 0.33023 0.33107 0.33776 0.33955 0.34436 0.34601 0.34802 0.35081 0.35353 0.35836 0.36136 0.36646 0.36934 0.37628 0.37764 0.38132 0.38474 0.38863 0.39391 0.39846 0.40010 0.40283 0.40544 0.41008 0.41314 0.41506 0.41888 0.42057 0.42749 0.43389 0.43699 0.43891 0.44564 0.44737 0.45000 0.45350 0.45497 0.46187 0.46592 0.47359 0.47625 0.48178 0.48440 0.48772 0.49354 0.49619 0.50131 0.50329 0.50896 0.51199 0.51822 0.51988 0.52315 0.52710 0.53308 0.53590 0.53957 0.54216 0.54825 0.55062 0.55406 0.55829 0.56241 0.56623 0.56767 0.57185 0.57314 0.57697 0.58048 0.58840 0.59183 0.59573 0.60193 0.60360 0.60599 0.61003 0.61592 0.61853 0.62317 0.62578 0.62809 0.62975 0.63563 0.63927 0.64189 0.64574 0.64974 0.65452 0.65494 0.66213 0.66608 0.66676 0.67255 0.67759 0.68059 0.68151 0.68767 0.69124 0.69359 0.69506 0.70015 0.70232 0.70902 0.71587 0.72162 0.72881 0.73177 0.73424 0.73836 0.74105 0.74450 0.75012 0.75188 0.75292 0.75614 0.76651 0.76801 0.77594 0.77801 0.78547 0.78798 0.79730 0.80156 0.80330 0.80698 0.80939 0.81396 0.81762 0.82648 0.82967 0.83457 0.83556 0.83792 0.84613 0.84910 0.85422 0.85970 0.86308 0.87124 0.87478 0.87731 0.88070 0.88457 0.89262 0.89689 0.90143 0.90751 0.91073 0.91959 0.92221 0.92446 0.92967 0.93343 0.93508 0.94538 0.95389 0.95552 0.96609 0.97088 0.97282 0.98147 0.98852 0.99658 0.99762 1.01120 1.01717 1.01914 1.02306 1.03025 1.03140 1.03955 1.04286 1.05225 1.05416 1.05769 1.06137 1.07289 1.07409 1.08331 1.08565 1.08772 1.09292 1.09766 1.10170 1.10432 1.10821 1.11367 1.11791 1.12157 1.12646 1.13274 1.13718 1.14429 1.14644 1.15128 1.15464 1.16068 1.16538 1.16970 1.17310 1.17488 1.17725 1.18340 1.18720 1.19578 1.19727 1.20343 1.20881 1.21126 1.21779 1.22393 1.22868 1.23377 1.23803 1.24104 1.24385 1.24865 1.25310 1.26107 1.26249 1.26739 1.27204 1.27431 1.28175 1.28575 1.28957 1.29317 1.29679 1.30059 1.31246 1.31643 1.32012 1.32360 1.32955 1.33730 1.33941 1.34601 1.35104 1.35905 1.36116 1.36293 1.36561 1.37006 1.37771 1.38177 1.38799 1.38872 1.40055 1.40553 1.40840 1.40961 1.41436 1.42005 1.42598 1.43206 1.43406 1.43982 1.44288 1.44841 1.45733 1.46625 1.46738 1.47454 1.47598 1.48203 1.48929 1.49511 1.49601 1.49872 1.50019 1.50818 1.51241 1.52268 1.52897 1.53081 1.53521 1.54467 1.54723 1.54927 1.55979 1.56539 1.56954 1.58114 1.58930 1.59086 1.59737 1.60234 1.60852 1.62214 1.62261 1.62868 1.63203 1.63417 1.64592 1.65094 1.65412 1.66474 1.67485 1.67933 1.68493 1.70386 1.71074 1.71824 1.72088 1.72497 1.73362 1.74209 1.74461 1.75011 1.75453 1.76436 1.77218 1.79478 1.80020 1.80677 1.80994 1.82819 1.83141 1.83582 1.84232 1.85102 1.85638 1.86500 1.87193 1.88045 1.88571 1.90049 1.90809 1.91587 1.92254 1.93603 1.94573 1.95456 1.96678 1.97095 1.97698 1.98811 1.99508 2.00178 2.01147 2.03030 2.03683 2.04040 2.04552 2.04899 2.05924 2.06940 2.07393 2.07776 2.09044 2.09338 2.09707 2.10535 2.10702 2.11969 2.12371 2.12936 2.13389 2.14120 2.14833 2.15427 2.15995 2.16202 2.16799 2.17585 2.19830 2.20115 2.21705 2.22268 2.22834 2.23301 2.24558 2.25600 2.25840 2.27133 2.27317 2.28532 2.28674 2.29622 2.29985 2.32531 2.33324 2.34381 2.34909 2.35694 2.35978 2.37121 2.37668 2.39704 2.41397 2.42059 2.43695 2.44011 2.46308 2.47380 2.48025 2.49132 2.50097 2.51428 2.52656 2.53397 2.53830 2.54283 2.55197 2.55590 2.56893 2.58803 2.59709 2.61477 2.61790 2.63772 2.65106 2.69022 2.70538 2.71169 2.72475 2.72572 2.74399 2.75432 2.77325 2.77856 2.78033 2.79231 2.80646 2.81448 2.82052 2.82496 2.82847 2.84326 2.84505 2.85807 2.86241 2.86413 2.87733 2.88813 2.89425 2.90089 2.90661 2.91615 2.92040 2.92303 2.92912 2.94122 2.94666 2.95484 2.95969 2.96695 2.97460 2.97819 2.98165 2.98370 2.99472 2.99658 3.00940 3.01325 3.02448 3.02645 3.03210 3.04312 3.04460 3.05814 3.06094 3.06347 3.07321 3.08652 3.10198 3.10859 3.11704 3.12983 3.13920 3.14120 3.14954 3.15284 3.16345 3.17496 3.17861 3.18424 3.19782 3.20549 3.20904 3.21564 3.22495 3.22980 3.23308 3.24402 3.25097 3.26057 3.26732 3.27313 3.27420 3.28154 3.28373 3.28939 3.30503 3.31298 3.31672 3.32759 3.33107 3.33461 3.34333 3.34904 3.35638 3.36226 3.37351 3.38092 3.39607 3.39878 3.40571 3.41281 3.42561 3.43049 3.44139 3.44212 3.44893 3.45279 3.46497 3.47169 3.47791 3.48771 3.49028 3.49465 3.50047 3.51277 3.51854 3.52350 3.54478 3.55084 3.55470 3.56256 3.57562 3.58116 3.58311 3.59479 3.60044 3.60966 3.62168 3.63112 3.64090 3.65230 3.65843 3.67148 3.67428 3.68463 3.69606 3.70391 3.70901 3.71558 3.73102 3.73813 3.74440 3.75577 3.76584 3.77617 3.78282 3.78935 3.81501 3.82958 3.83218 3.84956 3.85191 3.86057 3.87268 3.87761 3.89123 3.90454 3.91399 3.91715 3.92480 3.93834 3.94431 3.95314 3.95729 3.97447 3.98620 3.99961 4.00459 4.02233 4.03515 4.04113 4.04884 4.06375 4.07062 4.07955 4.09972 4.10919 4.11526 4.13605 4.15624 4.15723 4.16682 4.18433 4.19805 4.19949 4.23106 4.24063 4.24631 4.25605 4.26810 4.27609 4.27862 4.28912 4.29758 4.30697 4.31543 4.32712 4.33511 4.33704 4.33998 4.35224 4.35603 4.36250 4.36806 4.37102 4.37508 4.37990 4.38582 4.38952 4.39303 4.40687 4.41949 4.42036 4.42722 4.43901 4.44530 4.45575 4.46492 4.48004 4.48289 4.49573 4.49944 4.50979 4.51227 4.51960 4.53716 4.54379 4.54862 4.55776 4.55886 4.56954 4.58179 4.58535 4.58564 4.59513 4.60649 4.61269 4.62787 4.64410 4.65278 4.66186 4.66832 4.67699 4.68682 4.69571 4.71344 4.71821 4.72525 4.72910 4.74898 4.76368 4.77577 4.79576 4.80487 4.82054 4.82561 4.85441 4.85849 4.88616 4.90121 4.90934 4.92403 4.93317 4.94992 4.96086 4.99504 5.02768 5.03656 5.06736 5.08777 5.09818 5.15285 5.16346 5.17566 5.19318 5.21861 5.23423 5.24432 5.28432 5.29497 5.32492 5.35413 5.37433 5.39711 5.40366 5.42738 5.43602 5.46507 5.50520 5.51506 5.54295 5.56216 5.57762 5.62900 5.65079 5.66636 5.67942 5.71078 5.73369 5.74191 5.75733 5.77618 5.78059 5.78271 5.79769 5.81140 5.81979 5.82646 5.83250 5.83928 5.85846 5.87219 5.87852 5.89731 5.93925 5.96890 5.97149 6.02221 6.04591 6.10513 6.12953 6.13748 6.22489 6.25820 6.31109 6.36094 6.43276 6.44460 6.57510 6.61571 6.63757 6.78100 7.00544 7.13815 7.17763 7.20731 7.22022 7.23254 7.24398 7.26394 7.27659 7.28199 7.28573 7.29651 7.30516 7.31363 7.33453 7.33826 7.34503 7.35329 7.36962 7.38627 7.39581 7.40471 7.42234 7.43900 7.44496 7.47807 7.48780 7.50622 7.51605 7.52682 7.53675 7.55634 7.57515 7.58910 7.63609 7.64696 7.67053 7.67571 7.68013 7.69363 7.71165 7.73694 7.73873 7.76110 7.77607 7.80183 7.83778 7.85210 7.86288 7.90009 7.90344 7.90689 7.94862 7.95433 7.97589 8.00404 8.01149 8.01868 8.04021 8.04741 8.07363 8.08529 8.12304 8.14090 8.14827 8.17869 8.19928 8.24460 8.25889 8.29653 8.32170 8.34023 8.36296 8.40816 8.42536 8.45049 8.45884 8.54416 8.55996 8.61289 8.66044 8.70337 8.73377 8.77367 9.01795 9.43592 10.12681 10.19122 10.41056 10.48513 10.50384 10.59041 10.67753 10.75099 10.79771 10.84424 10.98462 11.03982 11.21457 11.41322 11.43981 12.20872 14.41013 14.42982 14.49829 14.57031 14.66257 14.70346 14.81343 14.94443 15.09396 15.12095 24.19337 24.34349 24.37655 24.37763 24.42921 24.43656 24.50993 24.59652 24.62941 25.01404 25.02647 25.10943 25.19650 25.40799 25.43895 25.44206 25.82530 26.17286 26.92023 28.48873 36.14205 36.16956 36.22193 50.32370 50.44548 216.14303 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.624785 -0.905721 -0.887240 -1.097351 -0.304786 -0.892380 0.464101 0.342785 0.706657 -0.055690 -0.507125 -0.530472 1.017956 -0.271166 -0.632634 -0.451362 -0.422141 0.690322 0.282029 0.645765 0.461199 -0.356460 -0.104939 0.149841 0.165270 0.165309 0.154637 0.165493 0.169757 0.155056 0.157757 0.152543 0.169922 0.172695 0.174794 0.154790 0.275916 0.219062 0.158705 0.169646 0.167213 0.164985 0.170046 -0.00000 1.8208 -4.5309 3.2676 5.8755 -134.2405 -148.9941 -144.3337 16.4009 1.0284 -3.3202 8.2823 -6.4713 -1.8109 16.4009 1.0284 -3.3202 -117.7385 -27.4985 2.1294 43.9427 -100.2711 42.4962 -12.7517 -2.9891 21.3662 -5.3973 -7827.6108 -2007.2246 -1117.1219 220.7114 82.8870 158.9031 -13.1470 -52.7209 -28.2590 -1658.6033 -1639.0124 -489.7990 4.9183 -37.5522 -21.4428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2022-07-13T00:00:00.000 0 Single Point furametpyr CONF25water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1435.1875775 RMSD=3.783e-09 Dipole=-0.9301713,-1.1621316,1.7685379 Quadrupole=6.1113792,-1.304067,-4.8073123,-0.6208994,11.6356067,-4.4665952 PG=C01 [X(C17H20Cl1N3O2)] 0 4.1921444895 -1.7124573206 -0.7842621729 0 -3.6637033599 1.7491957947 -0.3353365338 0 2.0775380032 0.0698632551 -2.6917848905 0 0.0767264697 -0.1836404046 -1.6751336408 0 3.573828046 -0.1362020078 1.3011902587 0 2.6733185838 0.7753596559 1.758625209 0 -3.9892831251 0.7668388575 0.6991846605 0 -2.8089534371 -0.1763742059 0.6597456341 0 -2.5646257469 1.3063954657 -1.1727801461 0 -1.9842089226 0.1437204796 -0.4111148596 0 -5.2997519892 0.0620011221 0.3378579449 0 -4.1018335406 1.5107054339 2.0271824698 0 -0.7894040604 -0.5472243731 -0.6068958546 0 -2.4849460541 -1.1990411123 1.5435801788 0 -3.0765878698 0.9683881927 -2.5717190068 0 -0.4608389479 -1.5913642021 0.2648255443 0 -1.2997991327 -1.9078999748 1.3325556368 0 1.425266659 -0.0128346596 -1.6388231712 0 2.0837836976 0.1044468421 -0.3226150843 0 1.7642352283 0.921541853 0.7943541128 0 3.254208631 -0.5388188676 0.0570449803 0 0.617124112 1.8618506532 0.9666741156 0 4.7073187476 -0.5588828182 2.1148427717 0 -1.8459092293 2.1306667465 -1.2329868921 0 -5.5443410897 -0.6871569516 1.0957173415 0 -5.2119554099 -0.4357839031 -0.6300597689 0 -6.1148730393 0.7889516709 0.2903589413 0 -3.1622155435 2.0162851842 2.2611465176 0 -4.3342294893 0.810237925 2.8333026199 0 -4.9020117732 2.2535763951 1.9735745471 0 -3.1299144501 -1.434421386 2.3823369089 0 -3.6068199596 1.8308225739 -2.9830286186 0 -2.251587903 0.7294245604 -3.2482312183 0 -3.7598032444 0.11682966 -2.5354435527 0 0.4565135166 -2.145595637 0.1089098888 0 -1.0239906076 -2.7140385275 2.0025311978 0 -0.3317180796 -0.096193791 -2.5988909783 0 -0.2371502148 1.3530973354 1.4216964727 0 0.9044149407 2.6927409912 1.6134455685 0 0.2900243599 2.2619817838 0.005919521 0 5.6439233774 -0.3208209729 1.6095383852 0 4.6536309739 -0.0183448714 3.0562141311 0 4.6548299863 -1.6313425115 2.3058713073